Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_toluene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-45042.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= 45044. 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 26-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=toluene) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=13,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=13,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73125 -1.74558 2.57182 F -3.56262 -1.03448 1.76601 F -7.00761 -1.07343 -1.39482 O -0.8603 0.24281 -1.27972 N -2.08362 2.02844 0.70254 N 1.53652 -1.04196 0.24496 N -1.77724 2.72629 -0.40997 N -3.46405 3.72786 0.70259 N 8.60048 1.02059 -1.66018 C -1.54378 -0.22829 -0.15141 C -0.89202 -1.58731 0.25351 C -1.39039 0.79408 0.99738 C -3.02618 -0.45635 -0.47003 C -0.79998 -2.52975 -0.94746 C 0.46681 -1.41469 0.87365 C -3.96185 -0.84711 0.48675 C -3.50547 -0.28704 -1.77019 C 2.6338 -0.98798 1.07204 C -5.30093 -1.06032 0.20855 C -4.8407 -0.49012 -2.10071 C -3.09333 2.63691 1.34652 C 2.383 -1.33556 2.37602 C -5.71991 -0.8735 -1.10028 C 3.92435 -0.56954 0.50743 C -2.63461 3.73343 -0.36419 C 5.11141 -0.62186 1.25029 C 3.97404 -0.10192 -0.81265 C 6.31347 -0.21366 0.69786 C 5.17237 0.30787 -1.37423 C 6.35242 0.25631 -0.62179 C 7.59219 0.67789 -1.19539 H -1.54658 -2.0294 1.01247 H -0.3264 1.01261 1.12216 H -1.79177 0.40413 1.93312 H -0.13166 -2.10637 -1.69844 H -1.7858 -2.68209 -1.39451 H -0.4073 -3.50078 -0.63461 H -1.01827 1.2044 -1.33569 H -2.79081 0.00469 -2.53176 H -5.9914 -1.36125 0.98712 H -5.20315 -0.35614 -3.11356 H -3.51422 2.25654 2.26718 H 3.06463 -1.36679 3.21373 H -2.65183 4.49747 -1.12894 H 5.10266 -0.99413 2.26994 H 3.05296 -0.06637 -1.38428 H 7.22902 -0.25856 1.27816 H 5.20401 0.67084 -2.39623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7502 estimate D2E/DX2 ! ! R2 R(1,22) 1.7131 estimate D2E/DX2 ! ! R3 R(2,16) 1.3531 estimate D2E/DX2 ! ! R4 R(3,23) 1.336 estimate D2E/DX2 ! ! R5 R(4,10) 1.4008 estimate D2E/DX2 ! ! R6 R(4,38) 0.9761 estimate D2E/DX2 ! ! R7 R(5,7) 1.3485 estimate D2E/DX2 ! ! R8 R(5,12) 1.4461 estimate D2E/DX2 ! ! R9 R(5,21) 1.3433 estimate D2E/DX2 ! ! R10 R(6,15) 1.2955 estimate D2E/DX2 ! ! R11 R(6,18) 1.3751 estimate D2E/DX2 ! ! R12 R(7,25) 1.3234 estimate D2E/DX2 ! ! R13 R(8,21) 1.3199 estimate D2E/DX2 ! ! R14 R(8,25) 1.3513 estimate D2E/DX2 ! ! R15 R(9,31) 1.1619 estimate D2E/DX2 ! ! R16 R(10,11) 1.5607 estimate D2E/DX2 ! ! R17 R(10,12) 1.5455 estimate D2E/DX2 ! ! R18 R(10,13) 1.5333 estimate D2E/DX2 ! ! R19 R(11,14) 1.5294 estimate D2E/DX2 ! ! R20 R(11,15) 1.5036 estimate D2E/DX2 ! ! R21 R(11,32) 1.0954 estimate D2E/DX2 ! ! R22 R(12,33) 1.0933 estimate D2E/DX2 ! ! R23 R(12,34) 1.0903 estimate D2E/DX2 ! ! R24 R(13,16) 1.3941 estimate D2E/DX2 ! ! R25 R(13,17) 1.396 estimate D2E/DX2 ! ! R26 R(14,35) 1.0908 estimate D2E/DX2 ! ! R27 R(14,36) 1.0931 estimate D2E/DX2 ! ! R28 R(14,37) 1.0931 estimate D2E/DX2 ! ! R29 R(16,19) 1.3842 estimate D2E/DX2 ! ! R30 R(17,20) 1.3904 estimate D2E/DX2 ! ! R31 R(17,39) 1.0844 estimate D2E/DX2 ! ! R32 R(18,22) 1.3726 estimate D2E/DX2 ! ! R33 R(18,24) 1.4695 estimate D2E/DX2 ! ! R34 R(19,23) 1.3869 estimate D2E/DX2 ! ! R35 R(19,40) 1.0833 estimate D2E/DX2 ! ! R36 R(20,23) 1.3859 estimate D2E/DX2 ! ! R37 R(20,41) 1.0841 estimate D2E/DX2 ! ! R38 R(21,42) 1.0814 estimate D2E/DX2 ! ! R39 R(22,43) 1.0804 estimate D2E/DX2 ! ! R40 R(24,26) 1.4013 estimate D2E/DX2 ! ! R41 R(24,27) 1.4013 estimate D2E/DX2 ! ! R42 R(25,44) 1.0812 estimate D2E/DX2 ! ! R43 R(26,28) 1.3845 estimate D2E/DX2 ! ! R44 R(26,45) 1.0855 estimate D2E/DX2 ! ! R45 R(27,29) 1.3854 estimate D2E/DX2 ! ! R46 R(27,46) 1.0846 estimate D2E/DX2 ! ! R47 R(28,30) 1.4014 estimate D2E/DX2 ! ! R48 R(28,47) 1.0849 estimate D2E/DX2 ! ! R49 R(29,30) 1.4005 estimate D2E/DX2 ! ! R50 R(29,48) 1.085 estimate D2E/DX2 ! ! R51 R(30,31) 1.4296 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.3999 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.3701 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.067 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.3824 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.4839 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.2272 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5962 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4823 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3423 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.1376 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.7547 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9834 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.156 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.4147 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.9777 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.609 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3595 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.891 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.3501 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.4929 estimate D2E/DX2 ! ! A21 A(5,12,10) 111.4405 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.6128 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.6856 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.2786 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.3963 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3777 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.2257 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.4927 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.2794 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.7744 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6559 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.1375 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9704 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7665 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.494 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.6082 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.9982 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.3856 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.3156 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.0073 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.6771 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.2338 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.4168 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3473 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5593 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7421 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.6971 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.4627 estimate D2E/DX2 ! ! A49 A(16,19,40) 120.9946 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5427 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5547 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.6755 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7699 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5861 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.7767 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.6365 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.204 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.8473 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.9478 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6247 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5835 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.7916 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9813 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.2162 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.8025 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.9498 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.5762 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4731 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.8612 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2597 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.8766 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.746 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5086 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.7453 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.9178 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4695 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6122 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.0106 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3975 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5919 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.661 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0543 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.2845 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9259 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9746 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3624 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 179.3888 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2894 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.402 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -159.1476 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -39.9822 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 81.7767 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 177.5337 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.2007 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.6124 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 61.5844 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 179.9348 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 119.0792 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -121.724 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -3.3736 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.5129 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.7812 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -177.4779 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 2.8162 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3258 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -179.3022 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0961 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.4901 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.1708 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.8334 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.5705 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.7377 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4661 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8786 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.9618 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.7068 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.8031 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5827 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.914 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.5761 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1363 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.1951 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.705 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 67.4489 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -51.9466 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -172.2587 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -175.0399 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 65.5646 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -54.7476 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -54.5154 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -173.9109 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 65.7769 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.0443 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.5098 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 65.9804 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.4656 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.0382 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.5158 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.2407 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.0718 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.026 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.9694 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.718 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.7638 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.7351 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.9523 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.0019 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.8369 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.2573 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -124.8935 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.0123 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -5.9808 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 172.925 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.2607 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7541 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.7283 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2865 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6953 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2306 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.2121 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2526 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.8771 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1424 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1374 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8431 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0024 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9922 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4517 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5429 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1783 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.4811 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7257 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0663 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -173.2937 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 6.7837 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 7.1757 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.7468 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9766 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0986 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.043 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.921 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9576 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1655 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0476 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8292 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5834 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.0004 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3394 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.0767 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.629 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.2648 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2961 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8102 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1498 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8892 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.2743 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4651 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0641 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8765 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9554 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0149 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0878 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.966 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6539 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2244 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1303 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9917 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9286 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0507 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 0.731246 -1.745583 2.571820 2 9 0 -3.562621 -1.034475 1.766009 3 9 0 -7.007612 -1.073425 -1.394824 4 8 0 -0.860301 0.242808 -1.279720 5 7 0 -2.083620 2.028444 0.702539 6 7 0 1.536522 -1.041959 0.244964 7 7 0 -1.777235 2.726292 -0.409972 8 7 0 -3.464052 3.727863 0.702588 9 7 0 8.600484 1.020586 -1.660175 10 6 0 -1.543778 -0.228291 -0.151408 11 6 0 -0.892024 -1.587310 0.253505 12 6 0 -1.390390 0.794076 0.997383 13 6 0 -3.026183 -0.456353 -0.470034 14 6 0 -0.799983 -2.529751 -0.947458 15 6 0 0.466813 -1.414686 0.873645 16 6 0 -3.961850 -0.847106 0.486751 17 6 0 -3.505471 -0.287038 -1.770189 18 6 0 2.633801 -0.987979 1.072038 19 6 0 -5.300933 -1.060319 0.208549 20 6 0 -4.840701 -0.490122 -2.100710 21 6 0 -3.093332 2.636910 1.346522 22 6 0 2.382996 -1.335563 2.376019 23 6 0 -5.719905 -0.873500 -1.100281 24 6 0 3.924346 -0.569540 0.507433 25 6 0 -2.634608 3.733429 -0.364187 26 6 0 5.111412 -0.621863 1.250291 27 6 0 3.974042 -0.101922 -0.812647 28 6 0 6.313472 -0.213656 0.697860 29 6 0 5.172373 0.307866 -1.374226 30 6 0 6.352416 0.256314 -0.621792 31 6 0 7.592194 0.677887 -1.195392 32 1 0 -1.546577 -2.029404 1.012470 33 1 0 -0.326404 1.012607 1.122157 34 1 0 -1.791772 0.404129 1.933121 35 1 0 -0.131662 -2.106373 -1.698435 36 1 0 -1.785798 -2.682094 -1.394505 37 1 0 -0.407302 -3.500779 -0.634614 38 1 0 -1.018273 1.204397 -1.335693 39 1 0 -2.790811 0.004689 -2.531756 40 1 0 -5.991404 -1.361254 0.987120 41 1 0 -5.203145 -0.356135 -3.113558 42 1 0 -3.514218 2.256538 2.267178 43 1 0 3.064627 -1.366792 3.213727 44 1 0 -2.651826 4.497473 -1.128943 45 1 0 5.102657 -0.994127 2.269945 46 1 0 3.052957 -0.066371 -1.384279 47 1 0 7.229019 -0.258557 1.278163 48 1 0 5.204011 0.670835 -2.396225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426319 0.000000 3 F 8.722155 4.675505 0.000000 4 O 4.617476 4.267370 6.287698 0.000000 5 N 5.065665 3.563690 6.185970 2.935022 0.000000 6 N 2.560823 5.321174 8.700122 3.117699 4.768876 7 N 5.931376 4.697432 6.539467 2.786561 1.348534 8 N 7.145150 4.880619 6.325213 4.780656 2.189433 9 N 9.353415 12.802466 15.750173 9.500323 10.988552 10 C 3.859259 2.898646 5.666905 1.400772 2.472551 11 C 2.834544 3.118555 6.354643 2.387701 3.833433 12 C 3.664704 2.941593 6.384622 2.402101 1.446086 13 C 5.003325 2.371050 4.133738 2.415670 2.904749 14 C 3.917257 4.151015 6.391845 2.793048 5.014714 15 C 1.750205 4.144540 7.818532 3.024153 4.288255 16 C 5.213437 1.353142 3.587229 3.732015 3.441381 17 C 6.239404 3.614779 3.608919 2.741937 3.673895 18 C 2.538312 6.235335 9.952364 4.387978 5.611542 19 C 6.514739 2.334112 2.341737 4.861306 4.487269 20 C 7.379384 4.108689 2.352450 4.129745 4.669355 21 C 5.944325 3.724952 6.050054 4.197058 1.343303 22 C 1.713106 5.984407 10.122820 5.135626 5.836757 23 C 7.474102 3.591017 1.336007 4.989398 4.989389 24 C 3.980032 7.606238 11.107663 5.171718 6.548530 25 C 7.068853 5.303947 6.579607 4.021293 2.085298 26 C 4.711161 8.699141 12.412545 6.542933 7.687174 27 C 4.967088 8.020001 11.039904 4.869073 6.597690 28 C 6.084388 9.967542 13.511840 7.455347 8.691271 29 C 6.285821 9.378863 12.258076 6.033765 7.740980 30 C 6.767888 10.279868 13.448276 7.242675 8.721296 31 C 8.193760 11.667561 14.705822 8.464105 9.952262 32 H 2.774996 2.371105 6.044159 3.299706 4.104949 33 H 3.290556 3.883065 7.438095 2.578110 2.072634 34 H 3.375621 2.287666 6.361083 3.349031 2.058618 35 H 4.371482 4.992276 6.959731 2.494973 5.164448 36 H 4.790021 3.982537 5.463987 3.069979 5.164829 37 H 3.828606 4.669227 7.073476 3.825678 5.930458 38 H 5.199217 4.594215 6.408132 0.976085 2.443032 39 H 6.443200 4.488467 4.498484 2.313258 3.880254 40 H 6.917587 2.571466 2.605606 5.834363 5.180909 41 H 8.334932 5.192460 2.593194 4.752051 5.475422 42 H 5.842409 3.329306 6.058276 4.866094 2.132307 43 H 2.449529 6.791667 11.080379 6.179558 6.658689 44 H 8.007282 6.309734 7.076614 4.618925 3.126226 45 H 4.445790 8.680013 12.652882 7.048900 7.952061 46 H 4.884753 7.391036 10.110851 3.926845 5.926844 47 H 6.790129 10.830491 14.508292 8.498896 9.606610 48 H 7.108177 9.853228 12.376146 6.181074 8.034613 6 7 8 9 10 6 N 0.000000 7 N 5.060597 0.000000 8 N 6.925775 2.255280 0.000000 9 N 7.601527 10.591010 12.588289 0.000000 10 C 3.210516 2.975049 4.479723 10.331608 0.000000 11 C 2.489039 4.453197 5.921830 10.028509 1.560663 12 C 3.536096 2.421519 3.604731 10.340768 1.545472 13 C 4.655366 3.419460 4.367429 11.780372 1.533316 14 C 3.015734 5.373072 6.998403 10.073810 2.546300 15 C 1.295547 4.881713 6.475088 8.860440 2.549655 16 C 5.507134 4.283203 4.607030 12.880598 2.576286 17 C 5.482011 3.730569 4.715482 12.176869 2.544041 18 C 1.375131 5.953940 7.717478 6.862990 4.418836 19 C 6.837577 5.209361 5.152174 14.179975 3.864978 20 C 6.817308 4.752761 5.248337 13.532988 3.839015 21 C 6.015235 2.196673 1.319948 12.181874 3.585288 22 C 2.311735 6.447320 7.913699 7.778140 4.799322 23 C 7.381991 5.383277 5.432472 14.455953 4.330900 24 C 2.448218 6.649223 8.549514 5.393820 5.518234 25 C 6.369750 1.323446 1.351302 11.630408 4.114658 26 C 3.737245 7.837096 9.631131 4.831364 6.812578 27 C 2.818460 6.421692 8.502260 4.835524 5.558736 28 C 4.869338 8.679293 10.542086 3.509146 7.903028 29 C 4.202763 7.421295 9.518265 3.513073 6.847586 30 C 5.062570 8.499228 10.496127 2.591556 7.925023 31 C 6.457837 9.622840 11.625199 1.161944 9.239970 32 H 3.327103 4.969224 6.076089 10.927411 2.144441 33 H 2.908815 2.718280 4.170550 9.350442 2.154947 34 H 4.002323 3.298899 3.918921 11.013209 2.192423 35 H 2.773556 5.265235 7.134987 9.275220 2.813282 36 H 4.051631 5.497274 6.949956 11.029745 2.761343 37 H 3.255442 6.379937 7.961476 10.130880 3.497748 38 H 3.751209 1.936271 4.062549 9.625984 1.931652 39 H 5.247043 3.596724 4.977576 11.469669 2.697300 40 H 7.571157 6.034825 5.689251 15.020137 4.728766 41 H 7.561292 5.342995 5.853756 13.948041 4.709739 42 H 6.362343 3.225664 2.148315 12.795221 3.988304 43 H 3.354724 7.302613 8.653611 7.752432 5.818738 44 H 7.079208 2.102121 2.146280 11.789208 4.951383 45 H 4.101238 8.267792 9.906680 5.633800 7.115093 46 H 2.430181 5.663832 7.824489 5.659739 4.761949 47 H 5.838299 9.636998 11.426487 3.485822 8.888563 48 H 4.833220 7.543733 9.699659 3.492868 7.168004 11 12 13 14 15 11 C 0.000000 12 C 2.544155 0.000000 13 C 2.521350 2.528380 0.000000 14 C 1.529372 3.896000 3.079428 0.000000 15 C 1.503599 2.888450 3.863275 2.482853 0.000000 16 C 3.166408 3.092997 1.394130 3.858193 4.481617 17 C 3.551922 3.647167 1.395990 3.609198 4.903110 18 C 3.668874 4.401750 5.890334 4.271569 2.217493 19 C 4.440520 4.399248 2.449436 4.873821 5.816771 20 C 4.726330 4.811652 2.439820 4.670918 6.153967 21 C 4.887175 2.533367 3.587849 6.100507 5.414210 22 C 3.910780 4.546916 6.175131 4.754255 2.436215 23 C 5.064652 5.091729 2.797742 5.193472 6.516498 24 C 4.929275 5.508713 7.019837 5.317746 3.578116 25 C 5.632797 3.470122 4.209371 6.552364 6.136296 26 C 6.161730 6.659000 8.319096 6.588985 4.726810 27 C 5.198236 5.732029 7.017560 5.357597 4.107017 28 C 7.348711 7.775264 9.415521 7.659805 5.971331 29 C 6.558819 6.995055 8.283593 6.625952 5.492031 30 C 7.526420 7.928553 9.406862 7.682775 6.298325 31 C 8.900133 9.247085 10.703391 8.987716 7.709139 32 H 1.095406 2.827837 2.619454 2.156170 2.109713 33 H 2.798937 1.093339 3.461462 4.129877 2.565678 34 H 2.756172 1.090308 2.835375 4.229543 3.087359 35 H 2.158158 4.155049 3.551026 1.090811 2.729872 36 H 2.171018 4.238070 2.710558 1.093111 3.438762 37 H 2.164503 4.698474 4.019223 1.093145 2.718585 38 H 3.214828 2.397932 2.745753 3.760617 3.734468 39 H 3.727939 3.878032 2.125713 3.591209 4.921737 40 H 5.156837 5.080835 3.425592 5.662052 6.459435 41 H 5.607020 5.723628 3.425993 5.366976 7.011900 42 H 5.070103 2.874338 3.884622 6.372560 5.591818 43 H 4.946375 5.424823 7.176138 5.796822 3.496701 44 H 6.483259 4.452823 5.011457 7.269397 6.977814 45 H 6.352487 6.853958 8.595041 6.895722 4.859791 46 H 4.534145 5.114295 6.159860 4.593931 3.688403 47 H 8.292578 8.687985 10.405022 8.635774 6.872241 48 H 7.020109 7.417404 8.527418 6.956337 6.122295 16 17 18 19 20 16 C 0.000000 17 C 2.369754 0.000000 18 C 6.623067 6.801488 0.000000 19 C 1.384196 2.781556 7.981908 0.000000 20 C 2.755861 1.390441 8.135255 2.422729 0.000000 21 C 3.692140 4.293392 6.783451 4.453986 4.971422 22 C 6.638147 7.277671 1.372619 7.988520 8.540355 23 C 2.368570 2.386720 8.632293 1.386894 1.385942 24 C 7.891106 7.776217 1.469482 9.243158 9.145205 25 C 4.844272 4.347344 7.218765 5.515191 5.071562 26 C 9.108118 9.137072 2.510851 10.473509 10.501958 27 C 8.076021 7.542829 2.476566 9.380113 8.916810 28 C 10.296993 10.124638 3.778831 11.655499 11.503217 29 C 9.393148 8.707220 3.756031 10.680227 10.071058 30 C 10.432185 9.939416 4.271466 11.756850 11.315045 31 C 11.775022 11.154355 5.701053 13.085302 12.520412 32 H 2.740028 3.823126 4.308558 3.959874 4.786704 33 H 4.132643 4.490124 3.573188 5.466044 5.746646 34 H 2.892545 4.138717 4.718594 4.175281 5.134924 35 H 4.585971 3.833760 4.071131 5.608224 4.994911 36 H 3.411965 2.972323 5.337295 4.190001 3.825689 37 H 4.575396 4.606117 4.298271 5.533027 5.555945 38 H 4.024253 2.932460 4.892987 5.084761 4.250600 39 H 3.347876 1.084356 6.587802 3.865776 2.152368 40 H 2.152628 3.864784 8.633696 1.083275 3.408472 41 H 3.839803 2.165990 8.907085 3.397327 1.084057 42 H 3.605954 4.771812 7.053608 4.293232 5.327489 43 H 7.554988 8.316939 2.217192 8.894246 9.565877 44 H 5.735081 4.902188 7.929209 6.300453 5.532776 45 H 9.239409 9.535330 2.744134 10.606056 10.873225 46 H 7.301905 6.573477 2.656792 8.562273 7.937422 47 H 11.234245 11.158967 4.657314 12.601055 12.535890 48 H 9.727729 8.784334 4.624553 10.960638 10.115898 21 22 23 24 25 21 C 0.000000 22 C 6.843287 0.000000 23 C 5.020828 8.829222 0.000000 24 C 7.761005 2.540505 9.782061 0.000000 25 C 2.083100 7.640665 5.593272 7.892727 0.000000 26 C 8.828742 3.036591 11.086295 1.401321 9.031940 27 C 7.881052 3.771059 9.728858 1.401338 7.654103 28 C 9.850607 4.418544 12.184862 2.422981 9.837457 29 C 9.008263 4.954374 10.959580 2.422407 8.585081 30 C 9.937990 5.222762 12.134511 2.802268 9.639673 31 C 11.157041 6.629080 13.402531 4.231879 10.705826 32 H 4.927325 4.216898 4.818350 5.684828 6.024055 33 H 3.216301 3.798279 6.130782 4.577112 3.865216 34 H 2.650183 4.544378 5.124850 5.971149 4.131856 35 H 6.367259 4.849621 5.753801 4.866098 6.492168 36 H 6.124923 5.780038 4.339905 6.378558 6.552936 37 H 6.986479 4.640887 5.945014 5.353467 7.574153 38 H 3.681337 5.638868 5.145718 5.565379 3.154737 39 H 4.696929 7.256088 3.376378 7.393223 4.315815 40 H 4.951091 8.488832 2.160754 9.958866 6.248992 41 H 5.770784 9.415109 2.141960 9.821823 5.557064 42 H 1.081404 6.905952 5.099213 8.149580 3.143088 43 H 7.578690 1.080440 9.799082 2.949365 8.443637 44 H 3.128026 8.465134 6.185570 8.461583 1.081162 45 H 9.011735 2.743061 11.335820 2.162207 9.442124 46 H 7.248577 4.024865 8.814489 2.142679 6.915740 47 H 10.720976 5.084208 13.179901 3.407580 10.766820 48 H 9.312331 5.895598 11.108392 3.406949 8.657517 26 27 28 29 30 26 C 0.000000 27 C 2.412398 0.000000 28 C 1.384471 2.786943 0.000000 29 C 2.784996 1.385386 2.422320 0.000000 30 C 2.411634 2.412762 1.401381 1.400470 0.000000 31 C 3.718198 3.720970 2.452424 2.454472 1.429612 32 H 6.809299 6.125641 8.073183 7.503562 8.383878 33 H 5.679591 4.845563 6.765479 6.079896 6.944060 34 H 7.012337 6.406242 8.222074 7.710196 8.536816 35 H 6.195852 4.653950 7.131925 5.836647 6.984606 36 H 7.668833 6.338107 8.721775 7.573402 8.686878 37 H 6.503632 5.547982 7.599307 6.795997 7.733673 38 H 6.898955 5.186835 7.739554 6.255346 7.465626 39 H 8.783028 6.980683 9.662612 8.052583 9.343975 40 H 11.130520 10.204665 12.361660 11.532209 12.552889 41 H 11.202851 9.464649 12.131763 10.541231 11.837017 42 H 9.149904 8.433368 10.254175 9.618420 10.473658 43 H 2.932461 4.317247 4.267822 5.319435 5.306151 44 H 9.598761 8.071964 10.291186 8.878686 9.965992 45 H 1.085519 3.401790 2.132290 3.870404 3.389343 46 H 3.389213 1.084631 3.871428 2.152226 3.401756 47 H 2.148727 3.871808 1.084894 3.403791 2.154844 48 H 3.869977 2.148883 3.403908 1.085002 2.153897 31 32 33 34 35 31 C 0.000000 32 H 9.783722 0.000000 33 H 8.257558 3.279434 0.000000 34 H 9.895522 2.613389 1.781912 0.000000 35 H 8.225759 3.058907 4.209715 4.716650 0.000000 36 H 9.963727 2.505346 4.702577 4.538491 1.777637 37 H 9.042547 2.485111 4.843908 4.874251 1.775404 38 H 8.627690 4.031184 2.560565 3.453096 3.446572 39 H 10.490274 4.271673 4.521093 4.592685 3.496009 40 H 13.908112 4.494836 6.143751 4.652785 6.488758 41 H 12.979571 5.761460 6.602828 6.138765 5.548499 42 H 11.740269 4.880082 3.608406 2.551438 6.797262 43 H 6.642282 5.152455 4.640614 5.325479 5.906994 44 H 10.933142 6.957539 4.755978 5.183763 7.091285 45 H 4.582792 6.845828 5.900771 7.042849 6.662074 46 H 4.603724 5.545594 4.343558 5.890493 3.795010 47 H 2.669700 8.956427 7.663199 9.068781 8.151944 48 H 2.673101 8.030002 6.563635 8.231364 6.055510 36 37 38 39 40 36 H 0.000000 37 H 1.774241 0.000000 38 H 3.961990 4.796194 0.000000 39 H 3.085805 4.644197 2.451888 0.000000 40 H 5.010377 6.195949 6.058883 4.948948 0.000000 41 H 4.476996 6.247724 4.807205 2.507597 4.295018 42 H 6.386348 7.156817 4.507485 5.350132 4.567649 43 H 6.818537 5.605169 6.631614 8.317313 9.325744 44 H 7.236485 8.321916 3.681792 4.708748 7.067898 45 H 7.982997 6.714121 7.436391 9.293051 11.174015 46 H 5.500515 4.932601 4.265223 5.955785 9.439318 47 H 9.709975 8.513760 8.774412 10.722955 13.269523 48 H 7.816841 7.210580 6.334527 8.023671 11.870709 41 42 43 44 45 41 H 0.000000 42 H 6.215372 0.000000 43 H 10.460020 7.570051 0.000000 44 H 5.831418 4.159224 9.269640 0.000000 45 H 11.644685 9.209634 2.276658 10.091686 0.000000 46 H 8.440236 7.864911 4.778377 7.310159 4.291311 47 H 13.185425 11.077951 4.724061 11.226980 2.458884 48 H 10.482277 10.013456 6.340382 8.829685 4.955352 46 47 48 46 H 0.000000 47 H 4.956312 0.000000 48 H 2.488883 4.297157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757361 0.0630530 0.0599722 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3099.0067272487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2409 909. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2614 189. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74243815 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08869 -24.81927 -24.80752 -19.23087 -14.50812 Alpha occ. eigenvalues -- -14.44319 -14.41318 -14.40410 -14.40317 -10.34273 Alpha occ. eigenvalues -- -10.33844 -10.32746 -10.31869 -10.31437 -10.29666 Alpha occ. eigenvalues -- -10.29546 -10.29172 -10.28816 -10.28375 -10.28204 Alpha occ. eigenvalues -- -10.27476 -10.27116 -10.26737 -10.26566 -10.26418 Alpha occ. eigenvalues -- -10.26104 -10.26057 -10.25968 -10.25501 -10.25383 Alpha occ. eigenvalues -- -10.22915 -8.05727 -5.99420 -5.99063 -5.98799 Alpha occ. eigenvalues -- -1.27558 -1.26904 -1.13334 -1.07168 -1.01258 Alpha occ. eigenvalues -- -0.94994 -0.93741 -0.91013 -0.90742 -0.88594 Alpha occ. eigenvalues -- -0.85591 -0.83916 -0.82665 -0.80037 -0.79295 Alpha occ. eigenvalues -- -0.79206 -0.77362 -0.75569 -0.69882 -0.68169 Alpha occ. eigenvalues -- -0.66449 -0.66376 -0.66231 -0.64976 -0.63105 Alpha occ. eigenvalues -- -0.62447 -0.61229 -0.59017 -0.58030 -0.57002 Alpha occ. eigenvalues -- -0.56425 -0.55965 -0.54266 -0.53891 -0.51999 Alpha occ. eigenvalues -- -0.51673 -0.50743 -0.49918 -0.49463 -0.48933 Alpha occ. eigenvalues -- -0.48478 -0.47758 -0.46976 -0.46661 -0.46101 Alpha occ. eigenvalues -- -0.45674 -0.45360 -0.45103 -0.44820 -0.44260 Alpha occ. eigenvalues -- -0.43222 -0.42141 -0.41835 -0.40972 -0.40625 Alpha occ. eigenvalues -- -0.39406 -0.39050 -0.38735 -0.38082 -0.37963 Alpha occ. eigenvalues -- -0.37740 -0.37649 -0.37309 -0.36661 -0.36286 Alpha occ. eigenvalues -- -0.34611 -0.34189 -0.32019 -0.31455 -0.30879 Alpha occ. eigenvalues -- -0.30619 -0.29801 -0.29108 -0.28748 -0.28462 Alpha occ. eigenvalues -- -0.27879 -0.26397 -0.24277 Alpha virt. eigenvalues -- -0.06332 -0.03004 -0.01578 -0.01278 -0.00507 Alpha virt. eigenvalues -- -0.00012 0.01204 0.04045 0.04118 0.04745 Alpha virt. eigenvalues -- 0.08235 0.08759 0.10123 0.10933 0.11317 Alpha virt. eigenvalues -- 0.12390 0.12854 0.13108 0.13948 0.14776 Alpha virt. eigenvalues -- 0.14900 0.15278 0.15596 0.15823 0.17028 Alpha virt. eigenvalues -- 0.17358 0.17601 0.17864 0.18672 0.18791 Alpha virt. eigenvalues -- 0.19188 0.19997 0.20412 0.21162 0.21557 Alpha virt. eigenvalues -- 0.21992 0.22308 0.22859 0.23926 0.24642 Alpha virt. eigenvalues -- 0.25341 0.25641 0.26263 0.27235 0.27900 Alpha virt. eigenvalues -- 0.29304 0.30285 0.30532 0.31159 0.32476 Alpha virt. eigenvalues -- 0.33430 0.33816 0.34774 0.35724 0.37016 Alpha virt. eigenvalues -- 0.37877 0.38481 0.39122 0.40500 0.41281 Alpha virt. eigenvalues -- 0.43827 0.44190 0.45247 0.45547 0.48590 Alpha virt. eigenvalues -- 0.49208 0.50463 0.50975 0.51420 0.52253 Alpha virt. eigenvalues -- 0.52501 0.53035 0.53352 0.54003 0.54672 Alpha virt. eigenvalues -- 0.54704 0.55083 0.55385 0.55570 0.56888 Alpha virt. eigenvalues -- 0.57518 0.57915 0.58127 0.58780 0.58979 Alpha virt. eigenvalues -- 0.59243 0.59729 0.59936 0.60418 0.61093 Alpha virt. eigenvalues -- 0.61370 0.61732 0.62459 0.62805 0.63419 Alpha virt. eigenvalues -- 0.64405 0.65273 0.65808 0.66239 0.66380 Alpha virt. eigenvalues -- 0.66818 0.67136 0.67273 0.67393 0.68384 Alpha virt. eigenvalues -- 0.69169 0.70640 0.71726 0.72029 0.73195 Alpha virt. eigenvalues -- 0.73819 0.74239 0.75196 0.75473 0.76244 Alpha virt. eigenvalues -- 0.77398 0.77905 0.78816 0.79078 0.79522 Alpha virt. eigenvalues -- 0.79788 0.80353 0.80518 0.81231 0.81689 Alpha virt. eigenvalues -- 0.82444 0.82941 0.83184 0.83522 0.84101 Alpha virt. eigenvalues -- 0.84495 0.85060 0.85690 0.86394 0.86794 Alpha virt. eigenvalues -- 0.87614 0.88141 0.88521 0.88890 0.89171 Alpha virt. eigenvalues -- 0.89556 0.90260 0.90789 0.91231 0.91926 Alpha virt. eigenvalues -- 0.93140 0.94268 0.94680 0.95569 0.96062 Alpha virt. eigenvalues -- 0.96160 0.96703 0.98186 0.98857 0.99344 Alpha virt. eigenvalues -- 1.00034 1.00481 1.00962 1.02466 1.03135 Alpha virt. eigenvalues -- 1.04435 1.05617 1.05962 1.08000 1.09693 Alpha virt. eigenvalues -- 1.11173 1.12586 1.13397 1.14240 1.14619 Alpha virt. eigenvalues -- 1.15784 1.16216 1.17316 1.17658 1.18541 Alpha virt. eigenvalues -- 1.19305 1.19878 1.21776 1.22495 1.22686 Alpha virt. eigenvalues -- 1.23421 1.23836 1.25697 1.26214 1.28154 Alpha virt. eigenvalues -- 1.28884 1.29099 1.30490 1.31391 1.32049 Alpha virt. eigenvalues -- 1.33209 1.33471 1.34817 1.35635 1.36463 Alpha virt. eigenvalues -- 1.37232 1.37572 1.37832 1.38277 1.38511 Alpha virt. eigenvalues -- 1.38905 1.39465 1.39995 1.40547 1.41963 Alpha virt. eigenvalues -- 1.43530 1.43665 1.44169 1.45073 1.45853 Alpha virt. eigenvalues -- 1.47115 1.48069 1.49130 1.50015 1.50621 Alpha virt. eigenvalues -- 1.52239 1.52263 1.53164 1.54016 1.55407 Alpha virt. eigenvalues -- 1.57482 1.59180 1.60412 1.63311 1.63710 Alpha virt. eigenvalues -- 1.65300 1.66152 1.68441 1.69418 1.71023 Alpha virt. eigenvalues -- 1.72475 1.73995 1.75383 1.76009 1.76146 Alpha virt. eigenvalues -- 1.77061 1.77578 1.78101 1.78936 1.80329 Alpha virt. eigenvalues -- 1.80848 1.81034 1.81603 1.82066 1.82509 Alpha virt. eigenvalues -- 1.82556 1.83670 1.85393 1.86202 1.86823 Alpha virt. eigenvalues -- 1.87782 1.89100 1.89926 1.90583 1.91788 Alpha virt. eigenvalues -- 1.92124 1.92729 1.93319 1.93930 1.94034 Alpha virt. eigenvalues -- 1.94470 1.94754 1.95730 1.96468 1.97273 Alpha virt. eigenvalues -- 1.97482 1.98552 1.98680 1.98933 2.00674 Alpha virt. eigenvalues -- 2.01425 2.01544 2.03487 2.04404 2.05803 Alpha virt. eigenvalues -- 2.06092 2.06864 2.06887 2.07487 2.09101 Alpha virt. eigenvalues -- 2.09330 2.10462 2.11278 2.11862 2.12815 Alpha virt. eigenvalues -- 2.13073 2.13569 2.15151 2.15902 2.17028 Alpha virt. eigenvalues -- 2.18363 2.19222 2.20983 2.22227 2.22981 Alpha virt. eigenvalues -- 2.23675 2.24783 2.25364 2.26283 2.26702 Alpha virt. eigenvalues -- 2.27695 2.28121 2.28599 2.29283 2.30343 Alpha virt. eigenvalues -- 2.30629 2.31606 2.31769 2.32953 2.33817 Alpha virt. eigenvalues -- 2.35519 2.35934 2.36487 2.37757 2.38603 Alpha virt. eigenvalues -- 2.39533 2.40509 2.40710 2.41634 2.42157 Alpha virt. eigenvalues -- 2.42976 2.44646 2.46039 2.46489 2.47536 Alpha virt. eigenvalues -- 2.48518 2.49776 2.49877 2.50859 2.51093 Alpha virt. eigenvalues -- 2.51910 2.53323 2.54812 2.55092 2.56308 Alpha virt. eigenvalues -- 2.57691 2.57928 2.58528 2.59196 2.59447 Alpha virt. eigenvalues -- 2.59555 2.60228 2.61120 2.62006 2.62312 Alpha virt. eigenvalues -- 2.62497 2.64858 2.65646 2.66637 2.67130 Alpha virt. eigenvalues -- 2.68251 2.69480 2.69844 2.70139 2.70710 Alpha virt. eigenvalues -- 2.72772 2.73848 2.76056 2.76768 2.77017 Alpha virt. eigenvalues -- 2.78178 2.79497 2.80446 2.81234 2.83780 Alpha virt. eigenvalues -- 2.84263 2.84939 2.85586 2.87957 2.89814 Alpha virt. eigenvalues -- 2.90635 2.92383 2.92458 2.95015 2.95680 Alpha virt. eigenvalues -- 2.97676 2.99344 3.02677 3.05606 3.06279 Alpha virt. eigenvalues -- 3.06909 3.08244 3.10098 3.11693 3.13996 Alpha virt. eigenvalues -- 3.15145 3.19521 3.20244 3.20960 3.21246 Alpha virt. eigenvalues -- 3.25429 3.26997 3.28386 3.31879 3.33120 Alpha virt. eigenvalues -- 3.37154 3.37767 3.40336 3.41828 3.47118 Alpha virt. eigenvalues -- 3.48199 3.49056 3.49516 3.51464 3.53691 Alpha virt. eigenvalues -- 3.55723 3.57843 3.58620 3.79839 3.81319 Alpha virt. eigenvalues -- 3.85681 3.98316 4.04696 4.08156 4.09529 Alpha virt. eigenvalues -- 4.10457 4.11876 4.16115 4.16637 4.17544 Alpha virt. eigenvalues -- 4.19623 4.21156 4.24550 4.30620 4.34070 Alpha virt. eigenvalues -- 4.38131 4.38817 4.43412 4.44648 4.45198 Alpha virt. eigenvalues -- 4.46043 4.50285 4.55056 4.61531 4.66035 Alpha virt. eigenvalues -- 4.66164 4.78246 4.88599 4.93214 5.34638 Alpha virt. eigenvalues -- 5.72697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.350083 -0.000057 -0.000000 -0.000006 0.000016 -0.082401 2 F -0.000057 9.106537 -0.000001 0.000014 -0.000580 -0.000000 3 F -0.000000 -0.000001 9.077450 0.000000 -0.000000 -0.000000 4 O -0.000006 0.000014 0.000000 8.220606 -0.005549 0.003635 5 N 0.000016 -0.000580 -0.000000 -0.005549 6.780521 0.000009 6 N -0.082401 -0.000000 -0.000000 0.003635 0.000009 6.885370 7 N -0.000002 -0.000003 -0.000000 -0.018196 0.258794 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075197 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001914 0.000765 0.000000 0.227557 -0.038350 -0.003235 11 C -0.066384 -0.006070 -0.000000 -0.065359 0.003902 -0.065292 12 C 0.002408 -0.003630 -0.000000 -0.044270 0.228355 -0.003983 13 C -0.000214 -0.059110 0.000019 -0.056350 -0.009693 0.000042 14 C 0.003310 0.000095 -0.000000 -0.003939 -0.000085 -0.006491 15 C 0.292563 -0.000037 0.000000 -0.003750 0.000335 0.441293 16 C -0.000067 0.270932 0.003399 0.003122 -0.000157 -0.000001 17 C 0.000004 0.003009 0.003267 -0.008270 0.000938 0.000002 18 C -0.091559 -0.000000 -0.000000 0.000315 -0.000005 0.433054 19 C -0.000001 -0.037226 -0.037523 -0.000051 -0.000038 0.000000 20 C -0.000000 -0.000023 -0.041394 0.000941 -0.000000 0.000000 21 C -0.000002 0.000107 0.000000 -0.000231 0.377897 -0.000000 22 C 0.319925 0.000000 0.000000 -0.000010 -0.000001 -0.111745 23 C -0.000000 0.002569 0.289843 -0.000016 0.000014 0.000000 24 C 0.002777 -0.000000 -0.000000 0.000017 -0.000000 -0.068122 25 C 0.000000 -0.000000 0.000000 0.000273 -0.111493 -0.000000 26 C 0.000250 0.000000 0.000000 0.000000 0.000000 0.004806 27 C 0.000153 -0.000000 0.000000 -0.000084 0.000000 -0.008502 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000819 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000823 0.013274 0.000000 0.003232 -0.000018 0.003854 33 H -0.001698 0.000159 0.000000 -0.000493 -0.037368 0.002217 34 H 0.001577 0.012652 0.000000 0.003544 -0.034190 0.000171 35 H 0.000240 -0.000002 -0.000000 0.007739 -0.000002 0.007277 36 H -0.000185 0.000006 0.000000 -0.000401 -0.000001 0.000258 37 H 0.001109 -0.000000 0.000000 0.000214 0.000001 -0.000340 38 H 0.000013 0.000002 0.000000 0.288489 -0.008844 0.000032 39 H 0.000000 -0.000020 -0.000021 0.021029 0.000046 -0.000000 40 H 0.000000 -0.000464 -0.001561 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000929 0.000004 -0.000001 0.000000 42 H -0.000001 0.000485 0.000000 0.000001 -0.043450 -0.000000 43 H -0.029625 0.000000 -0.000000 -0.000000 0.000000 0.003957 44 H 0.000000 -0.000000 0.000000 0.000005 0.005071 -0.000000 45 H -0.000040 0.000000 0.000000 0.000000 -0.000000 0.000011 46 H 0.000123 -0.000000 -0.000000 0.000375 -0.000000 0.016921 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001914 -0.066384 0.002408 2 F -0.000003 0.000003 0.000000 0.000765 -0.006070 -0.003630 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018196 -0.000017 -0.000000 0.227557 -0.065359 -0.044270 5 N 0.258794 -0.075197 0.000000 -0.038350 0.003902 0.228355 6 N 0.000003 0.000000 -0.000000 -0.003235 -0.065292 -0.003983 7 N 6.841785 -0.063032 -0.000000 -0.000082 0.000001 -0.058759 8 N -0.063032 6.735723 0.000000 -0.000182 0.000001 0.005322 9 N -0.000000 0.000000 6.716320 -0.000000 0.000000 0.000000 10 C -0.000082 -0.000182 -0.000000 4.955623 0.346860 0.336856 11 C 0.000001 0.000001 0.000000 0.346860 5.168928 -0.054987 12 C -0.058759 0.005322 0.000000 0.336856 -0.054987 5.071041 13 C -0.001082 -0.000413 -0.000000 0.281929 -0.070095 -0.069460 14 C -0.000001 -0.000000 -0.000000 -0.046665 0.355272 0.005334 15 C -0.000023 -0.000000 0.000000 -0.040603 0.320858 -0.008183 16 C -0.000024 -0.000064 0.000000 -0.050706 -0.000205 -0.004855 17 C 0.000743 -0.000084 -0.000000 -0.041512 -0.003309 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H -0.000000 -0.000000 0.000000 0.000176 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000006 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000102 -0.000000 -0.000000 0.000000 0.000000 43 H 0.473446 -0.000000 0.002409 -0.000010 -0.000001 0.000000 44 H -0.000000 0.502614 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002409 -0.000000 0.545938 -0.000135 -0.004313 0.000015 46 H -0.000010 -0.000000 -0.000135 0.512601 0.000014 -0.004077 47 H -0.000001 0.000000 -0.004313 0.000014 0.522715 -0.000137 48 H 0.000000 0.000000 0.000015 -0.004077 -0.000137 0.522134 Mulliken charges: 1 1 S 0.300406 2 F -0.303386 3 F -0.292549 4 O -0.574123 5 N -0.290878 6 N -0.453490 7 N -0.322813 8 N -0.495588 9 N -0.509083 10 C 0.217925 11 C -0.151798 12 C -0.115569 13 C -0.016547 14 C -0.381975 15 C 0.030189 16 C 0.339975 17 C -0.147094 18 C 0.259631 19 C -0.242097 20 C -0.190363 21 C 0.277432 22 C -0.395704 23 C 0.365843 24 C 0.046908 25 C 0.211198 26 C -0.153171 27 C -0.142730 28 C -0.116634 29 C -0.110752 30 C 0.038282 31 C 0.270528 32 H 0.157692 33 H 0.197630 34 H 0.175867 35 H 0.171894 36 H 0.144025 37 H 0.143460 38 H 0.351028 39 H 0.163608 40 H 0.174140 41 H 0.162339 42 H 0.187385 43 H 0.192565 44 H 0.170121 45 H 0.148336 46 H 0.172798 47 H 0.167267 48 H 0.167872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.300406 2 F -0.303386 3 F -0.292549 4 O -0.223095 5 N -0.290878 6 N -0.453490 7 N -0.322813 8 N -0.495588 9 N -0.509083 10 C 0.217925 11 C 0.005894 12 C 0.257927 13 C -0.016547 14 C 0.077403 15 C 0.030189 16 C 0.339975 17 C 0.016514 18 C 0.259631 19 C -0.067957 20 C -0.028025 21 C 0.464817 22 C -0.203138 23 C 0.365843 24 C 0.046908 25 C 0.381319 26 C -0.004834 27 C 0.030067 28 C 0.050633 29 C 0.057120 30 C 0.038282 31 C 0.270528 Electronic spatial extent (au): = 17290.3022 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8495 Y= -2.9748 Z= 4.4950 Tot= 7.2506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.2967 YY= -189.9306 ZZ= -166.9351 XY= -5.0207 XZ= 23.8359 YZ= -5.6356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9092 YY= 10.4569 ZZ= 33.4523 XY= -5.0207 XZ= 23.8359 YZ= -5.6356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -563.3334 YYY= 13.9011 ZZZ= -43.0411 XYY= 9.4559 XXY= -134.9141 XXZ= 203.1242 XZZ= -27.4530 YZZ= 15.3479 YYZ= -37.2250 XYZ= 21.8956 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24678.6544 YYYY= -2976.8135 ZZZZ= -1940.9578 XXXY= -690.1852 XXXZ= 1511.9516 YYYX= 327.9921 YYYZ= 54.7795 ZZZX= 29.0339 ZZZY= 157.3528 XXYY= -3851.3887 XXZZ= -3337.2290 YYZZ= -812.1509 XXYZ= 93.4182 YYXZ= 53.2346 ZZXY= -44.8471 N-N= 3.099006727249D+03 E-N=-1.039771299200D+04 KE= 1.781248085879D+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 0.000595594 0.000284169 -0.000685571 2 9 -0.000197019 -0.000027663 -0.000848852 3 9 -0.001231498 -0.000162517 -0.000325743 4 8 0.000745309 0.000698137 -0.000969268 5 7 -0.001030050 0.000581696 0.000558286 6 7 0.000434177 0.000218950 -0.000921620 7 7 -0.000451872 0.000754116 0.000160441 8 7 -0.000118873 0.000627117 -0.000591174 9 7 0.000577387 0.000200769 -0.000265042 10 6 -0.000720062 -0.000407251 0.001166746 11 6 -0.000280419 0.000002217 0.000251497 12 6 0.000055543 -0.000658070 0.000418803 13 6 0.000179446 0.000066084 -0.000265165 14 6 -0.000071207 -0.000006633 0.000226355 15 6 -0.000971978 -0.000432300 0.001139251 16 6 0.000213361 -0.000160052 0.001017744 17 6 0.000348136 -0.000000701 0.000135340 18 6 0.000099972 -0.000042140 0.000388178 19 6 -0.000409299 -0.000059834 0.000006363 20 6 -0.000571399 0.000042729 -0.000488024 21 6 0.000777952 -0.002456521 0.001551108 22 6 0.000047826 -0.000111531 0.000071612 23 6 0.001849715 0.000204352 0.000561590 24 6 -0.000310803 -0.000016334 0.000081637 25 6 0.000740254 0.000782914 -0.001744666 26 6 0.000255593 -0.000258671 0.000721952 27 6 0.000139898 0.000049048 -0.000095815 28 6 0.000761723 -0.000013859 0.000410042 29 6 -0.000066094 0.000391036 -0.001212075 30 6 -0.000235346 -0.000089078 0.000134663 31 6 -0.001064173 -0.000333121 0.000398691 32 1 0.000226409 0.000017500 -0.000253849 33 1 -0.000203043 0.000206849 0.000226868 34 1 0.000160321 0.000193727 -0.000132131 35 1 -0.000049739 -0.000283949 -0.000218105 36 1 0.000065219 -0.000032116 -0.000019107 37 1 -0.000071555 0.000046882 -0.000005361 38 1 -0.000403367 -0.000051655 -0.000222073 39 1 -0.000348243 0.000089370 -0.000221564 40 1 0.000023905 -0.000016021 0.000145680 41 1 0.000165588 0.000038848 -0.000139257 42 1 0.000171488 -0.000034989 0.000011828 43 1 0.000019960 -0.000061351 0.000182977 44 1 0.000052582 0.000048897 -0.000172151 45 1 0.000123825 0.000131169 -0.000152408 46 1 0.000436435 0.000192881 -0.000262931 47 1 -0.000205527 -0.000119908 0.000261924 48 1 -0.000256052 -0.000033189 -0.000017623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456521 RMS 0.000533039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032949 RMS 0.000345595 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 0.00325 0.00377 0.00718 Eigenvalues --- 0.01082 0.01170 0.01261 0.01387 0.01682 Eigenvalues --- 0.01695 0.01697 0.01697 0.01698 0.01795 Eigenvalues --- 0.01986 0.02073 0.02076 0.02138 0.02146 Eigenvalues --- 0.02164 0.02181 0.02181 0.02182 0.02182 Eigenvalues --- 0.02213 0.02218 0.02227 0.02235 0.02243 Eigenvalues --- 0.02268 0.02271 0.02282 0.02295 0.02377 Eigenvalues --- 0.02498 0.02541 0.02571 0.03831 0.04366 Eigenvalues --- 0.04798 0.05030 0.05433 0.05640 0.05718 Eigenvalues --- 0.05790 0.06229 0.06917 0.09338 0.12715 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16495 Eigenvalues --- 0.16812 0.16991 0.18260 0.22000 0.22021 Eigenvalues --- 0.22377 0.22966 0.23134 0.23504 0.23682 Eigenvalues --- 0.23975 0.24000 0.24617 0.24966 0.24997 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26764 0.28040 0.29119 Eigenvalues --- 0.29481 0.29916 0.32003 0.33598 0.34195 Eigenvalues --- 0.34430 0.34452 0.34456 0.34719 0.34777 Eigenvalues --- 0.35336 0.35397 0.35409 0.35441 0.35473 Eigenvalues --- 0.35509 0.35602 0.35802 0.35825 0.35854 Eigenvalues --- 0.35941 0.38762 0.41045 0.41677 0.42403 Eigenvalues --- 0.42916 0.43138 0.45396 0.45473 0.45493 Eigenvalues --- 0.46686 0.46730 0.47294 0.47590 0.47688 Eigenvalues --- 0.47790 0.48131 0.48215 0.49044 0.52071 Eigenvalues --- 0.52153 0.54358 0.55279 0.58109 0.58380 Eigenvalues --- 0.61240 0.65496 1.26530 RFO step: Lambda=-2.07673453D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04853555 RMS(Int)= 0.00062231 Iteration 2 RMS(Cart)= 0.00117179 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00044 0.00000 -0.00141 -0.00141 3.30600 R2 3.23730 -0.00045 0.00000 -0.00153 -0.00153 3.23577 R3 2.55707 -0.00086 0.00000 -0.00158 -0.00158 2.55549 R4 2.52469 0.00128 0.00000 0.00221 0.00221 2.52689 R5 2.64708 0.00134 0.00000 0.00295 0.00295 2.65003 R6 1.84453 0.00003 0.00000 0.00005 0.00005 1.84458 R7 2.54836 0.00102 0.00000 0.00166 0.00166 2.55002 R8 2.73271 0.00024 0.00000 0.00062 0.00062 2.73333 R9 2.53848 -0.00119 0.00000 -0.00217 -0.00217 2.53630 R10 2.44823 0.00127 0.00000 0.00197 0.00197 2.45020 R11 2.59862 0.00083 0.00000 0.00176 0.00176 2.60038 R12 2.50095 -0.00050 0.00000 -0.00085 -0.00085 2.50010 R13 2.49434 0.00203 0.00000 0.00340 0.00340 2.49774 R14 2.55359 0.00089 0.00000 0.00177 0.00177 2.55536 R15 2.19576 0.00067 0.00000 0.00053 0.00053 2.19628 R16 2.94923 0.00039 0.00000 0.00146 0.00146 2.95069 R17 2.92052 0.00026 0.00000 0.00091 0.00091 2.92143 R18 2.89755 0.00006 0.00000 0.00022 0.00022 2.89777 R19 2.89009 0.00017 0.00000 0.00059 0.00059 2.89068 R20 2.84139 0.00041 0.00000 0.00129 0.00129 2.84268 R21 2.07002 -0.00032 0.00000 -0.00093 -0.00093 2.06909 R22 2.06611 -0.00013 0.00000 -0.00038 -0.00038 2.06573 R23 2.06038 -0.00024 0.00000 -0.00070 -0.00070 2.05969 R24 2.63452 0.00023 0.00000 0.00049 0.00049 2.63501 R25 2.63804 0.00037 0.00000 0.00082 0.00082 2.63886 R26 2.06133 0.00001 0.00000 0.00002 0.00002 2.06136 R27 2.06568 -0.00005 0.00000 -0.00014 -0.00014 2.06554 R28 2.06574 -0.00007 0.00000 -0.00020 -0.00020 2.06555 R29 2.61575 0.00007 0.00000 0.00014 0.00014 2.61589 R30 2.62755 0.00015 0.00000 0.00032 0.00032 2.62787 R31 2.04914 -0.00005 0.00000 -0.00014 -0.00014 2.04900 R32 2.59387 -0.00005 0.00000 -0.00018 -0.00018 2.59370 R33 2.77692 0.00016 0.00000 0.00046 0.00046 2.77737 R34 2.62085 0.00004 0.00000 0.00007 0.00007 2.62092 R35 2.04709 0.00009 0.00000 0.00026 0.00026 2.04736 R36 2.61905 0.00008 0.00000 0.00015 0.00015 2.61920 R37 2.04857 0.00008 0.00000 0.00022 0.00022 2.04879 R38 2.04356 -0.00005 0.00000 -0.00013 -0.00013 2.04343 R39 2.04174 0.00016 0.00000 0.00044 0.00044 2.04217 R40 2.64811 0.00061 0.00000 0.00134 0.00134 2.64945 R41 2.64814 0.00078 0.00000 0.00171 0.00171 2.64985 R42 2.04310 0.00016 0.00000 0.00044 0.00044 2.04354 R43 2.61627 -0.00010 0.00000 -0.00021 -0.00021 2.61607 R44 2.05133 -0.00019 0.00000 -0.00053 -0.00053 2.05080 R45 2.61800 -0.00020 0.00000 -0.00043 -0.00043 2.61757 R46 2.04966 -0.00023 0.00000 -0.00064 -0.00064 2.04902 R47 2.64823 0.00058 0.00000 0.00128 0.00128 2.64951 R48 2.05015 -0.00003 0.00000 -0.00008 -0.00008 2.05007 R49 2.64650 0.00040 0.00000 0.00087 0.00087 2.64738 R50 2.05036 -0.00000 0.00000 -0.00001 -0.00001 2.05035 R51 2.70157 -0.00052 0.00000 -0.00125 -0.00125 2.70032 A1 1.56032 0.00061 0.00000 0.00189 0.00190 1.56222 A2 1.87396 -0.00008 0.00000 -0.00052 -0.00052 1.87344 A3 2.09556 -0.00011 0.00000 -0.00024 -0.00024 2.09532 A4 1.90908 0.00036 0.00000 0.00114 0.00114 1.91022 A5 2.27737 -0.00025 0.00000 -0.00078 -0.00078 2.27659 A6 1.95873 -0.00033 0.00000 -0.00060 -0.00060 1.95814 A7 1.79064 0.00086 0.00000 0.00296 0.00296 1.79360 A8 1.78865 0.00077 0.00000 0.00423 0.00423 1.79288 A9 1.87348 0.00035 0.00000 0.00338 0.00338 1.87685 A10 1.90481 -0.00003 0.00000 0.00019 0.00019 1.90500 A11 1.93303 -0.00027 0.00000 -0.00274 -0.00274 1.93030 A12 1.91957 -0.00015 0.00000 -0.00009 -0.00009 1.91948 A13 1.90513 -0.00010 0.00000 -0.00088 -0.00088 1.90425 A14 1.92710 0.00020 0.00000 0.00022 0.00022 1.92732 A15 1.93693 0.00017 0.00000 0.00242 0.00241 1.93934 A16 1.96540 0.00019 0.00000 0.00336 0.00335 1.96875 A17 1.85632 -0.00010 0.00000 -0.00183 -0.00183 1.85450 A18 1.91796 -0.00007 0.00000 0.00133 0.00132 1.91928 A19 1.90852 -0.00018 0.00000 -0.00423 -0.00423 1.90429 A20 1.87610 -0.00002 0.00000 -0.00157 -0.00157 1.87453 A21 1.94500 -0.00023 0.00000 -0.00097 -0.00097 1.94404 A22 1.89565 -0.00021 0.00000 -0.00296 -0.00296 1.89269 A23 1.87947 0.00012 0.00000 0.00095 0.00095 1.88042 A24 1.88982 0.00032 0.00000 0.00221 0.00221 1.89203 A25 1.94423 0.00012 0.00000 0.00167 0.00167 1.94590 A26 1.90900 -0.00014 0.00000 -0.00107 -0.00108 1.90792 A27 2.15069 -0.00026 0.00000 -0.00107 -0.00107 2.14962 A28 2.10299 0.00025 0.00000 0.00096 0.00096 2.10395 A29 2.02946 0.00001 0.00000 0.00011 0.00011 2.02957 A30 1.91592 0.00054 0.00000 0.00385 0.00385 1.91977 A31 1.93131 -0.00001 0.00000 -0.00027 -0.00027 1.93104 A32 1.92226 -0.00012 0.00000 -0.00099 -0.00099 1.92127 A33 1.90189 -0.00022 0.00000 -0.00089 -0.00089 1.90100 A34 1.89833 -0.00017 0.00000 -0.00066 -0.00066 1.89767 A35 1.89358 -0.00003 0.00000 -0.00110 -0.00110 1.89248 A36 1.98284 -0.00034 0.00000 -0.00104 -0.00105 1.98179 A37 2.11182 -0.00006 0.00000 -0.00043 -0.00043 2.11138 A38 2.18839 0.00039 0.00000 0.00137 0.00136 2.18975 A39 2.08245 -0.00003 0.00000 -0.00014 -0.00014 2.08230 A40 2.04216 0.00003 0.00000 0.00013 0.00013 2.04229 A41 2.15857 -0.00000 0.00000 0.00001 0.00001 2.15859 A42 2.13338 0.00002 0.00000 0.00021 0.00021 2.13359 A43 2.04931 0.00040 0.00000 0.00250 0.00249 2.05180 A44 2.10046 -0.00043 0.00000 -0.00268 -0.00268 2.09777 A45 1.99944 0.00012 0.00000 0.00056 0.00056 1.99999 A46 2.07244 0.00070 0.00000 0.00279 0.00278 2.07523 A47 2.21128 -0.00083 0.00000 -0.00333 -0.00333 2.20795 A48 2.05011 -0.00016 0.00000 -0.00076 -0.00076 2.04935 A49 2.11175 -0.00004 0.00000 -0.00035 -0.00035 2.11140 A50 2.12132 0.00020 0.00000 0.00112 0.00112 2.12244 A51 2.06917 -0.00026 0.00000 -0.00113 -0.00113 2.06804 A52 2.12364 -0.00008 0.00000 -0.00074 -0.00074 2.12290 A53 2.09038 0.00034 0.00000 0.00187 0.00187 2.09225 A54 1.93009 -0.00083 0.00000 -0.00344 -0.00344 1.92665 A55 2.14286 0.00028 0.00000 0.00085 0.00085 2.14371 A56 2.21022 0.00056 0.00000 0.00258 0.00259 2.21281 A57 1.92342 -0.00007 0.00000 -0.00081 -0.00081 1.92261 A58 2.10918 -0.00008 0.00000 -0.00031 -0.00031 2.10887 A59 2.25056 0.00015 0.00000 0.00112 0.00112 2.25169 A60 2.07039 -0.00013 0.00000 -0.00053 -0.00053 2.06986 A61 2.08713 -0.00026 0.00000 -0.00102 -0.00102 2.08610 A62 2.12566 0.00039 0.00000 0.00155 0.00155 2.12722 A63 2.12897 -0.00073 0.00000 -0.00295 -0.00295 2.12603 A64 2.08072 0.00065 0.00000 0.00258 0.00258 2.08330 A65 2.07349 0.00008 0.00000 0.00036 0.00036 2.07386 A66 2.00625 -0.00116 0.00000 -0.00487 -0.00487 2.00138 A67 2.12191 0.00048 0.00000 0.00180 0.00180 2.12370 A68 2.15501 0.00068 0.00000 0.00307 0.00307 2.15808 A69 2.10943 -0.00009 0.00000 -0.00033 -0.00033 2.10910 A70 2.09893 0.00018 0.00000 0.00102 0.00102 2.09994 A71 2.07479 -0.00009 0.00000 -0.00068 -0.00068 2.07411 A72 2.10742 0.00019 0.00000 0.00091 0.00091 2.10832 A73 2.06836 0.00041 0.00000 0.00271 0.00271 2.07108 A74 2.10740 -0.00060 0.00000 -0.00362 -0.00362 2.10378 A75 2.09296 -0.00031 0.00000 -0.00130 -0.00130 2.09166 A76 2.10259 -0.00021 0.00000 -0.00161 -0.00161 2.10098 A77 2.08763 0.00052 0.00000 0.00291 0.00291 2.09054 A78 2.09458 -0.00055 0.00000 -0.00243 -0.00243 2.09215 A79 2.10133 0.00001 0.00000 -0.00044 -0.00044 2.10089 A80 2.08727 0.00054 0.00000 0.00287 0.00287 2.09014 A81 2.08848 0.00068 0.00000 0.00279 0.00279 2.09127 A82 2.09534 -0.00023 0.00000 -0.00094 -0.00094 2.09441 A83 2.09936 -0.00046 0.00000 -0.00185 -0.00186 2.09751 A84 3.14030 -0.00000 0.00000 -0.00001 -0.00001 3.14029 A85 3.14115 -0.00001 0.00000 -0.00033 -0.00033 3.14082 D1 0.00632 -0.00002 0.00000 -0.00028 -0.00028 0.00605 D2 3.13092 -0.00009 0.00000 -0.00652 -0.00651 3.12441 D3 -0.00505 0.00003 0.00000 0.00137 0.00137 -0.00368 D4 3.13116 0.00002 0.00000 0.00103 0.00103 3.13218 D5 -2.77765 -0.00029 0.00000 -0.01671 -0.01671 -2.79436 D6 -0.69782 -0.00028 0.00000 -0.01478 -0.01478 -0.71260 D7 1.42727 -0.00024 0.00000 -0.01614 -0.01613 1.41114 D8 3.09855 -0.00003 0.00000 -0.00091 -0.00092 3.09763 D9 0.00350 -0.00006 0.00000 -0.00319 -0.00320 0.00031 D10 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-0.00020 -0.00019 -0.00833 D29 3.13947 -0.00000 0.00000 0.00007 0.00007 3.13954 D30 -0.88945 -0.00011 0.00000 -0.03523 -0.03523 -0.92468 D31 1.26897 0.00006 0.00000 -0.02917 -0.02916 1.23981 D32 -2.96362 0.00007 0.00000 -0.03038 -0.03037 -2.99400 D33 -2.95978 -0.00020 0.00000 -0.03738 -0.03738 -2.99716 D34 -0.80135 -0.00003 0.00000 -0.03132 -0.03132 -0.83267 D35 1.24924 -0.00002 0.00000 -0.03253 -0.03253 1.21671 D36 1.20666 -0.00028 0.00000 -0.03704 -0.03704 1.16961 D37 -2.91811 -0.00012 0.00000 -0.03098 -0.03098 -2.94908 D38 -0.86752 -0.00011 0.00000 -0.03219 -0.03219 -0.89970 D39 1.17721 -0.00034 0.00000 -0.03069 -0.03069 1.14652 D40 -0.90664 -0.00015 0.00000 -0.02787 -0.02787 -0.93451 D41 -3.00648 -0.00026 0.00000 -0.02900 -0.02900 -3.03548 D42 -3.05502 -0.00002 0.00000 -0.02654 -0.02654 -3.08156 D43 1.14432 0.00017 0.00000 -0.02372 -0.02372 1.12060 D44 -0.95553 0.00006 0.00000 -0.02485 -0.02485 -0.98037 D45 -0.95147 -0.00011 0.00000 -0.02755 -0.02755 -0.97902 D46 -3.03532 0.00008 0.00000 -0.02473 -0.02473 -3.06005 D47 1.14802 -0.00003 0.00000 -0.02586 -0.02586 1.12217 D48 -3.07255 -0.00006 0.00000 -0.04558 -0.04558 -3.11814 D49 0.07871 -0.00006 0.00000 -0.04557 -0.04557 0.03314 D50 1.15157 -0.00027 0.00000 -0.04755 -0.04755 1.10403 D51 -1.98035 -0.00027 0.00000 -0.04753 -0.04753 -2.02788 D52 -0.96060 -0.00015 0.00000 -0.04701 -0.04701 -1.00761 D53 2.19066 -0.00015 0.00000 -0.04699 -0.04699 2.14367 D54 1.12121 0.00016 0.00000 0.00617 0.00617 1.12738 D55 -0.97864 0.00009 0.00000 0.00496 0.00496 -0.97368 D56 -3.07223 0.00022 0.00000 0.00714 0.00714 -3.06509 D57 -1.06412 -0.00015 0.00000 -0.00086 -0.00086 -1.06498 D58 3.11922 -0.00022 0.00000 -0.00206 -0.00207 3.11715 D59 1.02562 -0.00009 0.00000 0.00012 0.00012 1.02574 D60 -3.11952 0.00003 0.00000 0.00278 0.00278 -3.11674 D61 1.06382 -0.00004 0.00000 0.00157 0.00157 1.06539 D62 -1.02978 0.00009 0.00000 0.00376 0.00376 -1.02602 D63 1.93447 -0.00006 0.00000 0.00084 0.00084 1.93531 D64 -1.22622 -0.00016 0.00000 -0.00619 -0.00620 -1.23242 D65 -2.17980 0.00024 0.00000 0.00743 0.00743 -2.17237 D66 0.94269 0.00014 0.00000 0.00039 0.00039 0.94308 D67 -0.10438 -0.00003 0.00000 0.00217 0.00217 -0.10222 D68 3.01811 -0.00013 0.00000 -0.00487 -0.00487 3.01324 D69 0.00455 -0.00010 0.00000 -0.00444 -0.00444 0.00011 D70 -3.13730 -0.00002 0.00000 -0.00071 -0.00071 -3.13802 D71 3.13685 -0.00010 0.00000 -0.00445 -0.00445 3.13240 D72 -0.00500 -0.00002 0.00000 -0.00072 -0.00072 -0.00573 D73 3.13627 0.00002 0.00000 0.00101 0.00101 3.13729 D74 0.00402 -0.00004 0.00000 -0.00204 -0.00205 0.00198 D75 0.00370 0.00002 0.00000 0.00104 0.00104 0.00474 D76 -3.12855 -0.00004 0.00000 -0.00202 -0.00203 -3.13057 D77 -3.13945 0.00009 0.00000 0.00382 0.00382 -3.13562 D78 0.00249 0.00007 0.00000 0.00314 0.00314 0.00563 D79 0.00240 0.00000 0.00000 0.00017 0.00018 0.00257 D80 -3.13885 -0.00001 0.00000 -0.00051 -0.00051 -3.13936 D81 0.00004 -0.00002 0.00000 -0.00080 -0.00080 -0.00076 D82 -3.14146 -0.00002 0.00000 -0.00073 -0.00073 3.14100 D83 3.13202 0.00005 0.00000 0.00237 0.00237 3.13439 D84 -0.00947 0.00005 0.00000 0.00245 0.00244 -0.00703 D85 0.00311 -0.00004 0.00000 -0.00221 -0.00221 0.00090 D86 -3.13254 -0.00003 0.00000 -0.00183 -0.00183 -3.13436 D87 3.13681 0.00001 0.00000 0.00053 0.00053 3.13733 D88 0.00116 0.00001 0.00000 0.00092 0.00092 0.00207 D89 -3.02455 0.00000 0.00000 -0.00015 -0.00015 -3.02469 D90 0.11840 -0.00000 0.00000 -0.00046 -0.00046 0.11794 D91 0.12524 -0.00004 0.00000 -0.00298 -0.00298 0.12226 D92 -3.01500 -0.00005 0.00000 -0.00330 -0.00330 -3.01830 D93 3.14118 0.00001 0.00000 0.00042 0.00042 -3.14158 D94 0.00172 0.00000 0.00000 0.00011 0.00011 0.00183 D95 -0.00075 0.00002 0.00000 0.00111 0.00111 0.00036 D96 -3.14021 0.00002 0.00000 0.00079 0.00079 -3.13942 D97 3.14085 -0.00000 0.00000 -0.00012 -0.00012 3.14073 D98 -0.00289 0.00000 0.00000 0.00020 0.00020 -0.00269 D99 -0.00083 -0.00000 0.00000 -0.00020 -0.00020 -0.00103 D100 3.13861 0.00000 0.00000 0.00012 0.00012 3.13874 D101 -3.13432 -0.00001 0.00000 -0.00059 -0.00059 -3.13491 D102 0.01746 -0.00003 0.00000 -0.00156 -0.00156 0.01590 D103 0.00592 -0.00001 0.00000 -0.00027 -0.00027 0.00565 D104 -3.12548 -0.00003 0.00000 -0.00124 -0.00124 -3.12672 D105 3.13512 0.00002 0.00000 0.00084 0.00084 3.13596 D106 -0.00462 0.00002 0.00000 0.00085 0.00086 -0.00377 D107 -0.00517 0.00001 0.00000 0.00053 0.00053 -0.00463 D108 3.13828 0.00001 0.00000 0.00055 0.00055 3.13883 D109 -0.00261 -0.00000 0.00000 -0.00018 -0.00018 -0.00279 D110 -3.13966 -0.00001 0.00000 -0.00042 -0.00042 -3.14008 D111 3.12893 0.00002 0.00000 0.00079 0.00079 3.12971 D112 -0.00812 0.00001 0.00000 0.00054 0.00054 -0.00758 D113 0.00112 -0.00001 0.00000 -0.00035 -0.00035 0.00077 D114 -3.13944 -0.00000 0.00000 -0.00002 -0.00002 -3.13945 D115 3.14081 -0.00001 0.00000 -0.00036 -0.00036 3.14046 D116 0.00026 -0.00000 0.00000 -0.00003 -0.00003 0.00023 D117 -0.00153 0.00001 0.00000 0.00037 0.00037 -0.00116 D118 -3.14100 -0.00000 0.00000 -0.00005 -0.00005 -3.14105 D119 3.13555 0.00001 0.00000 0.00060 0.00060 3.13615 D120 -0.00392 0.00000 0.00000 0.00018 0.00018 -0.00374 D121 0.00227 -0.00000 0.00000 -0.00011 -0.00011 0.00217 D122 -3.14145 0.00001 0.00000 0.00032 0.00032 -3.14113 D123 -3.14035 -0.00001 0.00000 -0.00044 -0.00044 -3.14078 D124 -0.00088 -0.00000 0.00000 -0.00001 -0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.002033 0.000002 NO RMS Force 0.000346 0.000001 NO Maximum Displacement 0.272134 0.000006 NO RMS Displacement 0.048555 0.000004 NO Predicted change in Energy=-1.070845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752537 -1.711705 2.591489 2 9 0 -3.567808 -1.167391 1.731121 3 9 0 -6.987349 -1.118557 -1.457217 4 8 0 -0.860743 0.273016 -1.238162 5 7 0 -2.106286 2.043772 0.719092 6 7 0 1.538746 -1.027892 0.253005 7 7 0 -1.754654 2.742040 -0.380768 8 7 0 -3.470162 3.753175 0.671362 9 7 0 8.611068 0.975625 -1.699932 10 6 0 -1.554170 -0.214958 -0.121208 11 6 0 -0.892983 -1.568884 0.288430 12 6 0 -1.432938 0.803396 1.035611 13 6 0 -3.028050 -0.460229 -0.466073 14 6 0 -0.815274 -2.526593 -0.901815 15 6 0 0.472207 -1.391089 0.894661 16 6 0 -3.962123 -0.920234 0.461410 17 6 0 -3.500729 -0.236523 -1.760881 18 6 0 2.644095 -0.973425 1.070799 19 6 0 -5.293823 -1.149121 0.160762 20 6 0 -4.828475 -0.452085 -2.113612 21 6 0 -3.131258 2.658398 1.329867 22 6 0 2.404064 -1.312677 2.378896 23 6 0 -5.705734 -0.905306 -1.140952 24 6 0 3.933897 -0.566428 0.495603 25 6 0 -2.604489 3.755904 -0.367463 26 6 0 5.123508 -0.621848 1.235496 27 6 0 3.982185 -0.108054 -0.828723 28 6 0 6.326348 -0.226003 0.676082 29 6 0 5.180604 0.289278 -1.398450 30 6 0 6.362220 0.233961 -0.647895 31 6 0 7.602057 0.642770 -1.228905 32 1 0 -1.538661 -2.004894 1.057737 33 1 0 -0.373194 1.016828 1.197914 34 1 0 -1.867686 0.415140 1.956600 35 1 0 -0.154603 -2.117392 -1.667299 36 1 0 -1.806207 -2.683140 -1.335726 37 1 0 -0.422217 -3.494342 -0.579783 38 1 0 -1.043559 1.229932 -1.298861 39 1 0 -2.789343 0.111454 -2.501494 40 1 0 -5.982960 -1.505261 0.917095 41 1 0 -5.184949 -0.274601 -3.122008 42 1 0 -3.585120 2.281143 2.235945 43 1 0 3.092829 -1.343481 3.211063 44 1 0 -2.588850 4.520117 -1.132411 45 1 0 5.116302 -0.985659 2.257909 46 1 0 3.061057 -0.068710 -1.399397 47 1 0 7.242578 -0.273343 1.255032 48 1 0 5.209692 0.644689 -2.423173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438682 0.000000 3 F 8.754981 4.675590 0.000000 4 O 4.605216 4.268444 6.286475 0.000000 5 N 5.077633 3.670398 6.209784 2.918527 0.000000 6 N 2.560125 5.318006 8.696400 3.110222 4.789428 7 N 5.912375 4.799089 6.591210 2.762297 1.349414 8 N 7.168194 5.034342 6.374576 4.750459 2.187349 9 N 9.348505 12.833147 15.740239 9.509053 11.038763 10 C 3.862626 2.897066 5.667526 1.402335 2.472408 11 C 2.834116 3.065492 6.355421 2.392513 3.835213 12 C 3.677336 2.987542 6.384322 2.403904 1.446414 13 C 5.020729 2.370459 4.134224 2.414744 2.919638 14 C 3.914748 4.044283 6.354962 2.820107 5.018196 15 C 1.749459 4.131758 7.826274 3.015780 4.298572 16 C 5.233707 1.352308 3.587820 3.732419 3.506546 17 C 6.261755 3.614567 3.609254 2.739050 3.646161 18 C 2.536838 6.249911 9.958747 4.378219 5.638555 19 C 6.540903 2.333557 2.342396 4.861240 4.546063 20 C 7.407586 4.108883 2.352823 4.127358 4.654442 21 C 5.981084 3.871466 6.074756 4.176130 1.342154 22 C 1.712297 6.008658 10.146530 5.124109 5.862078 23 C 7.502710 3.590017 1.337175 4.987166 5.011272 24 C 3.978121 7.626482 11.108193 5.167124 6.583836 25 C 7.065393 5.437911 6.645103 3.991150 2.088110 26 C 4.704455 8.722513 12.416533 6.536897 7.722832 27 C 4.969927 8.042226 11.033893 4.875121 6.640450 28 C 6.078113 9.994680 13.513036 7.454369 8.732872 29 C 6.287394 9.404829 12.249266 6.043494 7.788517 30 C 6.763710 10.306744 13.442295 7.247147 8.766965 31 C 8.188705 11.696338 14.697114 8.470878 10.000471 32 H 2.772714 2.296148 6.066200 3.304482 4.102265 33 H 3.264080 3.906492 7.440203 2.593342 2.070626 34 H 3.433967 2.333594 6.341712 3.352706 2.059319 35 H 4.373187 4.909351 6.908561 2.529198 5.178728 36 H 4.786844 3.847893 5.413586 3.105202 5.162948 37 H 3.822932 4.544196 7.036704 3.849513 5.932442 38 H 5.197501 4.615168 6.392895 0.976112 2.421541 39 H 6.465857 4.489598 4.497410 2.311193 3.817408 40 H 6.943568 2.570944 2.606855 5.834768 5.259605 41 H 8.364393 5.192791 2.594694 4.748423 5.441238 42 H 5.906312 3.485332 6.064039 4.850178 2.131698 43 H 2.448760 6.825344 11.110960 6.167608 6.686868 44 H 7.991740 6.442509 7.158696 4.586437 3.129411 45 H 4.436311 8.701971 12.661681 7.037885 7.981929 46 H 4.894474 7.412766 10.103266 3.939960 5.970931 47 H 6.780534 10.857736 14.510738 8.495783 9.646632 48 H 7.110954 9.878578 12.361630 6.196174 8.084231 6 7 8 9 10 6 N 0.000000 7 N 5.045844 0.000000 8 N 6.937059 2.252186 0.000000 9 N 7.605641 10.597575 12.621171 0.000000 10 C 3.219786 2.975131 4.477195 10.355767 0.000000 11 C 2.491432 4.446839 5.925606 10.037684 1.561438 12 C 3.577289 2.422389 3.603353 10.411288 1.545954 13 C 4.657783 3.447223 4.386570 11.792080 1.533432 14 C 3.020120 5.377027 6.997057 10.087539 2.549308 15 C 1.296589 4.865016 6.485028 8.864215 2.553718 16 C 5.505868 4.358261 4.703920 12.897706 2.575869 17 C 5.484370 3.718243 4.672733 12.172455 2.545209 18 C 1.376063 5.938074 7.738504 6.861524 4.429625 19 C 6.834267 5.287731 5.255374 14.188823 3.864864 20 C 6.817180 4.759576 5.223534 13.521494 3.840180 21 C 6.046263 2.197341 1.321749 12.243105 3.584550 22 C 2.312854 6.430506 7.942611 7.771748 4.808651 23 C 7.378389 5.430658 5.475738 14.450646 4.330351 24 C 2.451234 6.638795 8.573794 5.392053 5.533792 25 C 6.358937 1.322996 1.352241 11.631601 4.114798 26 C 3.739075 7.825418 9.659723 4.830293 6.826243 27 C 2.826063 6.421450 8.526244 4.833210 5.582404 28 C 4.872694 8.673454 10.573812 3.508461 7.920754 29 C 4.210150 7.426272 9.545599 3.511417 6.873338 30 C 5.066537 8.499733 10.526208 2.591170 7.946581 31 C 6.461494 9.626750 11.656744 1.162223 9.262784 32 H 3.327546 4.964810 6.085667 10.931845 2.143368 33 H 2.954530 2.716068 4.166061 9.440136 2.156868 34 H 4.072881 3.300080 3.919470 11.112545 2.193764 35 H 2.782447 5.275358 7.136234 9.295419 2.822842 36 H 4.056184 5.508828 6.944300 11.047118 2.762336 37 H 3.259185 6.380239 7.961271 10.140788 3.499423 38 H 3.764884 1.906573 4.017081 9.666300 1.932691 39 H 5.255257 3.533843 4.877773 11.461181 2.701474 40 H 7.566040 6.132095 5.833155 15.032940 4.728334 41 H 7.560836 5.327424 5.792506 13.925353 4.710724 42 H 6.413717 3.226487 2.151282 12.881867 3.988916 43 H 3.356320 7.286346 8.689007 7.742550 5.828567 44 H 7.052434 2.102952 2.149071 11.761108 4.951164 45 H 4.101259 8.250357 9.934840 5.632453 7.123859 46 H 2.442927 5.668244 7.845488 5.655402 4.791187 47 H 5.840129 9.629048 11.459334 3.487764 8.903944 48 H 4.841001 7.554628 9.725158 3.493130 7.196378 11 12 13 14 15 11 C 0.000000 12 C 2.545102 0.000000 13 C 2.521290 2.529068 0.000000 14 C 1.529682 3.901789 3.058776 0.000000 15 C 1.504284 2.909503 3.869094 2.484814 0.000000 16 C 3.141702 3.114062 1.394389 3.787008 4.480256 17 C 3.574242 3.630091 1.396424 3.632367 4.916213 18 C 3.671184 4.447531 5.899031 4.274432 2.218686 19 C 4.422656 4.414081 2.449738 4.804570 5.817581 20 C 4.743959 4.798282 2.440489 4.677373 6.166739 21 C 4.895343 2.532174 3.600262 6.101501 5.438079 22 C 3.912315 4.583096 6.190992 4.754029 2.437453 23 C 5.064192 5.090566 2.797060 5.157747 6.522779 24 C 4.934228 5.565155 7.028855 5.324439 3.580867 25 C 5.631414 3.472528 4.238503 6.554128 6.127851 26 C 6.163763 6.712546 8.328827 6.592821 4.726786 27 C 5.210501 5.799142 7.028438 5.373108 4.115359 28 C 7.353390 7.835525 9.426778 7.667153 5.972953 29 C 6.571666 7.065969 8.295365 6.642765 5.500090 30 C 7.534251 7.995183 9.417650 7.694255 6.301788 31 C 8.908391 9.315845 10.714369 9.000184 7.712385 32 H 1.094915 2.810367 2.631780 2.152975 2.108777 33 H 2.789847 1.093139 3.463929 4.142478 2.569966 34 H 2.769330 1.089940 2.825253 4.234607 3.140904 35 H 2.161236 4.179817 3.527865 1.090824 2.735698 36 H 2.171043 4.233026 2.681517 1.093039 3.440231 37 H 2.163978 4.701235 4.001141 1.093039 2.719862 38 H 3.221108 2.404850 2.736491 3.784341 3.738828 39 H 3.768740 3.850939 2.127615 3.662679 4.942592 40 H 5.129048 5.103591 3.425892 5.572839 6.456215 41 H 5.632693 5.703109 3.426465 5.393958 7.027346 42 H 5.085580 2.873399 3.889261 6.374317 5.634379 43 H 4.947655 5.461158 7.194903 5.795584 3.497949 44 H 6.478479 4.455386 5.043883 7.270135 6.958552 45 H 6.350630 6.898353 8.603872 6.895065 4.856999 46 H 4.553430 5.185155 6.172650 4.616787 3.703179 47 H 8.294583 8.744833 10.415514 8.640492 6.871474 48 H 7.035293 7.490855 8.538822 6.976516 6.131573 16 17 18 19 20 16 C 0.000000 17 C 2.370427 0.000000 18 C 6.634478 6.805902 0.000000 19 C 1.384270 2.782216 7.991844 0.000000 20 C 2.756895 1.390610 8.139507 2.423878 0.000000 21 C 3.775072 4.250859 6.827295 4.532185 4.940972 22 C 6.660263 7.291258 1.372526 8.012760 8.557621 23 C 2.368114 2.386132 8.638062 1.386930 1.386023 24 C 7.904016 7.776517 1.469723 9.252159 9.143317 25 C 4.939278 4.322538 7.209909 5.618790 5.069746 26 C 9.123428 9.138065 2.509626 10.485888 10.501777 27 C 8.089259 7.541846 2.479422 9.386545 8.910501 28 C 10.314101 10.124739 3.778019 11.668164 11.500591 29 C 9.408053 8.704790 3.758388 10.687083 10.061945 30 C 10.447717 9.936693 4.270380 11.765635 11.307106 31 C 11.791116 11.150248 5.699308 13.093730 12.509978 32 H 2.721261 3.862830 4.308079 3.954510 4.826132 33 H 4.144280 4.484064 3.616808 5.475363 5.742250 34 H 2.899221 4.112318 4.803012 4.172572 5.107345 35 H 4.523472 3.839660 4.079038 5.539939 4.981719 36 H 3.314440 3.006343 5.340382 4.093428 3.836251 37 H 4.499005 4.635257 4.299036 5.457198 5.569836 38 H 4.029861 2.898558 4.906002 5.084793 4.221207 39 H 3.349418 1.084282 6.592457 3.866403 2.150834 40 H 2.152600 3.865582 8.644799 1.083415 3.409869 41 H 3.840968 2.165805 8.908530 3.399002 1.084175 42 H 3.679663 4.724445 7.124107 4.358069 5.285368 43 H 7.583672 8.331903 2.217890 8.926256 9.586127 44 H 5.832972 4.883864 7.900434 6.413223 5.540891 45 H 9.254701 9.537563 2.742478 10.620519 10.876281 46 H 7.315242 6.573878 2.663500 8.567695 7.931066 47 H 11.251384 11.158662 4.655116 12.614506 12.533557 48 H 9.741252 8.779898 4.626923 10.964410 10.102650 21 22 23 24 25 21 C 0.000000 22 C 6.892727 0.000000 23 C 5.043100 8.850090 0.000000 24 C 7.811012 2.538517 9.783436 0.000000 25 C 2.088763 7.636662 5.651803 7.885298 0.000000 26 C 8.883135 3.029849 11.090552 1.402030 9.025306 27 C 7.931824 3.772321 9.725681 1.402241 7.650308 28 C 9.909264 4.411887 12.187454 2.423280 9.833841 29 C 9.063304 4.954168 10.954710 2.423623 8.584178 30 C 9.995777 5.217332 12.131634 2.800886 9.637666 31 C 11.216689 6.622623 13.397819 4.229833 10.705479 32 H 4.935252 4.215413 4.838163 5.686305 6.029427 33 H 3.212333 3.812410 6.131954 4.642302 3.864146 34 H 2.649833 4.627260 5.105782 6.062702 4.135801 35 H 6.375865 4.854487 5.706246 4.878470 6.495162 36 H 6.114996 5.779530 4.290098 6.386159 6.560189 37 H 6.988696 4.636951 5.910462 5.357692 7.574527 38 H 3.648179 5.645960 5.130306 5.587672 3.111999 39 H 4.613368 7.267588 3.374938 7.392163 4.227325 40 H 5.063462 8.515640 2.161564 9.970111 6.383104 41 H 5.713083 9.430306 2.143266 9.814562 5.521889 42 H 1.081337 6.986151 5.104301 8.226364 3.148696 43 H 7.634998 1.080670 9.825820 2.947021 8.442098 44 H 3.134169 8.442745 6.257016 8.430278 1.081393 45 H 9.064362 2.734559 11.343507 2.163229 9.433219 46 H 7.295941 4.031699 8.810409 2.144900 6.913102 47 H 10.780407 5.074890 13.183281 3.407346 10.762530 48 H 9.365456 5.895990 11.099238 3.407890 8.658350 26 27 28 29 30 26 C 0.000000 27 C 2.414043 0.000000 28 C 1.384363 2.788091 0.000000 29 C 2.787666 1.385160 2.425268 0.000000 30 C 2.411219 2.411273 1.402059 1.400932 0.000000 31 C 3.716952 3.718515 2.451770 2.452985 1.428948 32 H 6.806535 6.134858 8.072700 7.512962 8.387227 33 H 5.735888 4.933756 6.833798 6.173743 7.027496 34 H 7.104375 6.500212 8.318232 7.807086 8.634094 35 H 6.206556 4.674791 7.146434 5.859076 7.002645 36 H 7.673400 6.355597 8.730598 7.593071 8.700908 37 H 6.503963 5.561266 7.602787 6.810110 7.741671 38 H 6.919883 5.222006 7.767604 6.295630 7.500752 39 H 8.781574 6.978534 9.659539 8.047881 9.338198 40 H 11.146095 10.212943 12.377950 11.541546 12.564934 41 H 11.196996 9.451098 12.121791 10.522989 11.820194 42 H 9.234093 8.506736 10.341961 9.696095 10.557323 43 H 2.923573 4.317072 4.257996 5.317172 5.297999 44 H 9.566988 8.043053 10.260461 8.850717 9.936174 45 H 1.085236 3.403485 2.131540 3.872797 3.388728 46 H 3.391509 1.084294 3.872271 2.149566 3.399124 47 H 2.147625 3.872921 1.084851 3.407234 2.157201 48 H 3.872649 2.148410 3.407405 1.084999 2.156069 31 32 33 34 35 31 C 0.000000 32 H 9.787318 0.000000 33 H 8.344699 3.241722 0.000000 34 H 9.993763 2.602456 1.780769 0.000000 35 H 8.244784 3.058446 4.252124 4.741415 0.000000 36 H 9.979405 2.502052 4.707719 4.521342 1.777022 37 H 9.051300 2.479188 4.849047 4.879208 1.774908 38 H 8.665814 4.032714 2.593971 3.455589 3.482896 39 H 10.482508 4.325652 4.510332 4.562486 3.550421 40 H 13.920203 4.474506 6.157050 4.658754 6.404962 41 H 12.958894 5.810301 6.594126 6.105099 5.551256 42 H 11.825497 4.893494 3.604507 2.551388 6.808147 43 H 6.632620 5.150241 4.651575 5.410466 5.911275 44 H 10.904023 6.962429 4.755269 5.187764 7.090007 45 H 4.581335 6.838697 5.938696 7.129454 6.668621 46 H 4.599560 5.562709 4.440552 5.982419 3.822217 47 H 2.671784 8.952506 7.724493 9.163139 8.164486 48 H 2.673891 8.042220 6.664786 8.326126 6.080798 36 37 38 39 40 36 H 0.000000 37 H 1.773393 0.000000 38 H 3.986869 4.818910 0.000000 39 H 3.183603 4.722078 2.396890 0.000000 40 H 4.889568 6.092532 6.065428 4.949719 0.000000 41 H 4.517495 6.285957 4.768500 2.504596 4.297174 42 H 6.369103 7.161599 4.478775 5.271067 4.671816 43 H 6.816783 5.599310 6.638643 8.327671 9.362607 44 H 7.248502 8.320531 3.638811 4.620703 7.212880 45 H 7.982279 6.709782 7.450056 9.292728 11.192023 46 H 5.525356 4.953779 4.306327 5.956027 9.445849 47 H 9.715949 8.514134 8.800129 10.719095 13.287087 48 H 7.840907 7.228282 6.380418 8.017171 11.876664 41 42 43 44 45 41 H 0.000000 42 H 6.148084 0.000000 43 H 10.477209 7.660533 0.000000 44 H 5.804097 4.165498 9.248191 0.000000 45 H 11.643233 9.294473 2.265167 10.058688 0.000000 46 H 8.426529 7.931531 4.783555 7.283547 4.294265 47 H 13.175808 11.168108 4.710804 11.195272 2.456463 48 H 10.458586 10.086331 6.338655 8.803537 4.957750 46 47 48 46 H 0.000000 47 H 4.957115 0.000000 48 H 2.484690 4.301698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2731038 0.0629176 0.0598117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.4959837900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.006651 -0.006755 -0.007208 Rot= 1.000000 0.000543 0.000113 -0.000437 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1449 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2829 2487. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74240214 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010574 -0.000009853 -0.000123759 2 9 -0.000224639 0.000619694 -0.000098051 3 9 -0.000420553 -0.000082897 -0.000101567 4 8 0.000277675 -0.001447011 0.000181793 5 7 -0.000211687 0.000384439 -0.000046894 6 7 0.000453063 0.000234385 -0.000213208 7 7 -0.000174711 -0.000027266 -0.000267091 8 7 -0.000555936 0.000853619 0.000117987 9 7 0.000063164 0.000014951 -0.000045418 10 6 0.000026456 -0.000617545 -0.000282115 11 6 -0.000080176 0.000356703 0.000082803 12 6 0.000434308 -0.000422395 -0.000399975 13 6 -0.000103271 0.000152250 -0.000097140 14 6 0.000133501 0.000237769 0.000068391 15 6 -0.000161023 0.000058809 0.000157613 16 6 0.000141084 -0.000158225 0.000465222 17 6 0.000139451 0.000348917 0.000408010 18 6 -0.000185002 -0.000165201 -0.000295099 19 6 -0.000280375 -0.000015627 -0.000132939 20 6 -0.000316357 0.000016636 -0.000066376 21 6 0.000391323 0.000033770 -0.000843084 22 6 -0.000101135 0.000012054 0.000141812 23 6 0.000680708 0.000143949 0.000196447 24 6 -0.000183419 0.000055243 -0.000189838 25 6 -0.000318396 -0.000631962 0.001103329 26 6 -0.000081718 -0.000013635 0.000015698 27 6 -0.000115754 -0.000214551 0.000484816 28 6 0.000159586 0.000083156 -0.000171532 29 6 0.000195314 0.000084605 -0.000137196 30 6 -0.000081375 -0.000062963 0.000145805 31 6 -0.000002663 0.000010992 0.000013285 32 1 0.000293380 -0.000004896 -0.000281688 33 1 0.000011730 0.000022312 0.000186749 34 1 -0.000281194 -0.000209386 0.000178220 35 1 0.000036810 -0.000044093 -0.000171039 36 1 0.000063921 -0.000019995 -0.000007862 37 1 0.000061254 -0.000007252 -0.000027739 38 1 0.000587107 0.000675754 0.000217515 39 1 -0.000200980 -0.000320019 -0.000192757 40 1 0.000036548 -0.000030092 -0.000014075 41 1 0.000069863 0.000000988 0.000029662 42 1 -0.000000109 0.000137501 -0.000047951 43 1 -0.000106895 0.000015187 0.000020049 44 1 -0.000026138 -0.000075547 0.000093085 45 1 0.000025179 0.000026669 -0.000043850 46 1 -0.000024598 0.000028329 -0.000057897 47 1 -0.000036068 -0.000002459 -0.000016951 48 1 -0.000017823 -0.000025811 0.000064803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447011 RMS 0.000287582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328764 RMS 0.000302414 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= 3.60D-05 DEPred=-1.07D-04 R=-3.36D-01 Trust test=-3.36D-01 RLast= 1.76D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00218 0.00261 0.00377 0.00625 0.00719 Eigenvalues --- 0.01086 0.01168 0.01254 0.01391 0.01694 Eigenvalues --- 0.01697 0.01697 0.01697 0.01795 0.01811 Eigenvalues --- 0.01985 0.02072 0.02076 0.02138 0.02146 Eigenvalues --- 0.02165 0.02181 0.02182 0.02182 0.02192 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02269 0.02280 0.02286 0.02374 0.02408 Eigenvalues --- 0.02498 0.02545 0.02571 0.03745 0.04563 Eigenvalues --- 0.04825 0.05028 0.05436 0.05624 0.05700 Eigenvalues --- 0.05775 0.06449 0.06929 0.09259 0.12699 Eigenvalues --- 0.14717 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16848 Eigenvalues --- 0.16923 0.17866 0.18314 0.21666 0.22043 Eigenvalues --- 0.22360 0.22629 0.23279 0.23606 0.23756 Eigenvalues --- 0.23939 0.24053 0.24576 0.24668 0.24989 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26289 0.27466 0.28023 0.29158 Eigenvalues --- 0.29473 0.29865 0.32026 0.33403 0.34165 Eigenvalues --- 0.34430 0.34451 0.34456 0.34720 0.34840 Eigenvalues --- 0.35321 0.35398 0.35409 0.35434 0.35475 Eigenvalues --- 0.35510 0.35601 0.35806 0.35826 0.35863 Eigenvalues --- 0.35940 0.38849 0.40991 0.41659 0.42408 Eigenvalues --- 0.42860 0.43101 0.44821 0.45442 0.45481 Eigenvalues --- 0.46702 0.46739 0.47275 0.47552 0.47683 Eigenvalues --- 0.47769 0.48127 0.48240 0.48980 0.52067 Eigenvalues --- 0.52216 0.53925 0.55347 0.56724 0.58405 Eigenvalues --- 0.60975 0.65125 1.26393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.46718614D-04. DidBck=T Rises=T En-DIIS coefs: 0.46383 0.53617 Iteration 1 RMS(Cart)= 0.04110742 RMS(Int)= 0.00042230 Iteration 2 RMS(Cart)= 0.00079552 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30600 -0.00018 0.00076 -0.00156 -0.00080 3.30520 R2 3.23577 -0.00019 0.00082 -0.00167 -0.00085 3.23492 R3 2.55549 -0.00027 0.00084 -0.00169 -0.00084 2.55465 R4 2.52689 0.00044 -0.00118 0.00239 0.00121 2.52810 R5 2.65003 -0.00016 -0.00158 0.00263 0.00104 2.65107 R6 1.84458 0.00054 -0.00003 0.00048 0.00045 1.84504 R7 2.55002 -0.00037 -0.00089 0.00130 0.00040 2.55043 R8 2.73333 0.00098 -0.00033 0.00164 0.00131 2.73463 R9 2.53630 0.00017 0.00116 -0.00191 -0.00074 2.53556 R10 2.45020 0.00027 -0.00106 0.00202 0.00096 2.45116 R11 2.60038 -0.00026 -0.00094 0.00144 0.00049 2.60088 R12 2.50010 0.00027 0.00046 -0.00061 -0.00016 2.49994 R13 2.49774 -0.00015 -0.00183 0.00309 0.00126 2.49901 R14 2.55536 -0.00047 -0.00095 0.00129 0.00034 2.55571 R15 2.19628 0.00008 -0.00028 0.00052 0.00024 2.19652 R16 2.95069 -0.00058 -0.00078 0.00047 -0.00031 2.95038 R17 2.92143 0.00003 -0.00049 0.00090 0.00041 2.92184 R18 2.89777 0.00026 -0.00012 0.00058 0.00047 2.89823 R19 2.89068 0.00001 -0.00031 0.00057 0.00026 2.89094 R20 2.84268 -0.00025 -0.00069 0.00088 0.00019 2.84288 R21 2.06909 -0.00037 0.00050 -0.00132 -0.00083 2.06826 R22 2.06573 0.00004 0.00020 -0.00030 -0.00010 2.06563 R23 2.05969 0.00034 0.00037 -0.00025 0.00012 2.05981 R24 2.63501 0.00024 -0.00026 0.00069 0.00043 2.63544 R25 2.63886 -0.00003 -0.00044 0.00075 0.00031 2.63917 R26 2.06136 0.00012 -0.00001 0.00017 0.00016 2.06152 R27 2.06554 -0.00005 0.00007 -0.00019 -0.00012 2.06543 R28 2.06555 0.00002 0.00011 -0.00016 -0.00005 2.06549 R29 2.61589 0.00012 -0.00007 0.00024 0.00016 2.61605 R30 2.62787 0.00012 -0.00017 0.00040 0.00023 2.62810 R31 2.04900 -0.00010 0.00008 -0.00025 -0.00018 2.04882 R32 2.59370 0.00018 0.00010 -0.00002 0.00007 2.59377 R33 2.77737 -0.00012 -0.00024 0.00029 0.00004 2.77742 R34 2.62092 -0.00018 -0.00004 -0.00010 -0.00014 2.62078 R35 2.04736 -0.00002 -0.00014 0.00022 0.00008 2.04744 R36 2.61920 -0.00014 -0.00008 0.00001 -0.00008 2.61913 R37 2.04879 -0.00005 -0.00012 0.00015 0.00003 2.04883 R38 2.04343 -0.00009 0.00007 -0.00023 -0.00016 2.04327 R39 2.04217 -0.00005 -0.00023 0.00035 0.00011 2.04229 R40 2.64945 0.00004 -0.00072 0.00130 0.00058 2.65003 R41 2.64985 -0.00034 -0.00091 0.00129 0.00037 2.65022 R42 2.04354 -0.00012 -0.00023 0.00027 0.00004 2.04358 R43 2.61607 0.00014 0.00011 -0.00007 0.00004 2.61611 R44 2.05080 -0.00005 0.00029 -0.00056 -0.00027 2.05053 R45 2.61757 0.00019 0.00023 -0.00024 -0.00001 2.61756 R46 2.04902 0.00005 0.00034 -0.00054 -0.00020 2.04882 R47 2.64951 -0.00016 -0.00069 0.00105 0.00037 2.64988 R48 2.05007 -0.00004 0.00004 -0.00012 -0.00008 2.04999 R49 2.64738 -0.00005 -0.00047 0.00077 0.00030 2.64768 R50 2.05035 -0.00007 0.00000 -0.00009 -0.00009 2.05026 R51 2.70032 0.00007 0.00067 -0.00110 -0.00043 2.69989 A1 1.56222 -0.00007 -0.00102 0.00166 0.00064 1.56286 A2 1.87344 0.00037 0.00028 0.00049 0.00076 1.87421 A3 2.09532 0.00107 0.00013 0.00156 0.00169 2.09702 A4 1.91022 -0.00039 -0.00061 0.00041 -0.00020 1.91002 A5 2.27659 -0.00069 0.00042 -0.00189 -0.00147 2.27512 A6 1.95814 -0.00024 0.00032 -0.00094 -0.00062 1.95752 A7 1.79360 -0.00031 -0.00159 0.00223 0.00064 1.79425 A8 1.79288 -0.00093 -0.00227 0.00224 -0.00003 1.79285 A9 1.87685 -0.00124 -0.00181 -0.00042 -0.00223 1.87462 A10 1.90500 0.00074 -0.00010 0.00191 0.00181 1.90681 A11 1.93030 0.00064 0.00147 0.00047 0.00194 1.93224 A12 1.91948 0.00021 0.00005 -0.00062 -0.00057 1.91891 A13 1.90425 0.00099 0.00047 0.00167 0.00213 1.90639 A14 1.92732 -0.00133 -0.00012 -0.00294 -0.00306 1.92427 A15 1.93934 0.00005 -0.00129 0.00213 0.00085 1.94019 A16 1.96875 -0.00021 -0.00180 0.00211 0.00032 1.96907 A17 1.85450 0.00015 0.00098 -0.00053 0.00044 1.85494 A18 1.91928 0.00001 -0.00071 0.00069 -0.00001 1.91927 A19 1.90429 0.00001 0.00227 -0.00327 -0.00101 1.90329 A20 1.87453 0.00000 0.00084 -0.00153 -0.00069 1.87384 A21 1.94404 0.00092 0.00052 0.00094 0.00146 1.94550 A22 1.89269 0.00010 0.00159 -0.00023 0.00135 1.89404 A23 1.88042 -0.00066 -0.00051 -0.00239 -0.00289 1.87752 A24 1.89203 -0.00013 -0.00119 0.00341 0.00222 1.89425 A25 1.94590 -0.00036 -0.00089 -0.00059 -0.00148 1.94442 A26 1.90792 0.00012 0.00058 -0.00122 -0.00064 1.90728 A27 2.14962 -0.00043 0.00058 -0.00173 -0.00116 2.14846 A28 2.10395 0.00055 -0.00051 0.00182 0.00130 2.10525 A29 2.02957 -0.00012 -0.00006 -0.00004 -0.00010 2.02947 A30 1.91977 0.00017 -0.00206 0.00406 0.00199 1.92177 A31 1.93104 0.00003 0.00015 -0.00016 -0.00002 1.93102 A32 1.92127 -0.00001 0.00053 -0.00097 -0.00044 1.92083 A33 1.90100 -0.00010 0.00048 -0.00106 -0.00058 1.90042 A34 1.89767 -0.00009 0.00036 -0.00087 -0.00052 1.89715 A35 1.89248 -0.00002 0.00059 -0.00109 -0.00050 1.89198 A36 1.98179 0.00018 0.00056 -0.00066 -0.00010 1.98169 A37 2.11138 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-0.00010 2.14361 A56 2.21281 -0.00051 -0.00139 0.00141 0.00002 2.21283 A57 1.92261 0.00003 0.00043 -0.00073 -0.00030 1.92231 A58 2.10887 -0.00010 0.00017 -0.00054 -0.00037 2.10850 A59 2.25169 0.00008 -0.00060 0.00127 0.00067 2.25236 A60 2.06986 -0.00005 0.00028 -0.00057 -0.00028 2.06958 A61 2.08610 -0.00004 0.00055 -0.00100 -0.00046 2.08565 A62 2.12722 0.00009 -0.00083 0.00157 0.00074 2.12796 A63 2.12603 0.00017 0.00158 -0.00248 -0.00090 2.12513 A64 2.08330 -0.00010 -0.00139 0.00227 0.00088 2.08418 A65 2.07386 -0.00007 -0.00019 0.00021 0.00002 2.07388 A66 2.00138 0.00082 0.00261 -0.00310 -0.00049 2.00089 A67 2.12370 -0.00039 -0.00096 0.00102 0.00005 2.12376 A68 2.15808 -0.00044 -0.00165 0.00208 0.00044 2.15852 A69 2.10910 0.00004 0.00018 -0.00023 -0.00005 2.10904 A70 2.09994 0.00001 -0.00054 0.00098 0.00044 2.10038 A71 2.07411 -0.00005 0.00036 -0.00075 -0.00038 2.07373 A72 2.10832 0.00007 -0.00049 0.00096 0.00047 2.10880 A73 2.07108 0.00001 -0.00145 0.00261 0.00115 2.07223 A74 2.10378 -0.00008 0.00194 -0.00357 -0.00163 2.10216 A75 2.09166 -0.00001 0.00070 -0.00123 -0.00053 2.09113 A76 2.10098 -0.00000 0.00086 -0.00152 -0.00066 2.10032 A77 2.09054 0.00001 -0.00156 0.00275 0.00119 2.09173 A78 2.09215 0.00001 0.00130 -0.00227 -0.00097 2.09118 A79 2.10089 -0.00002 0.00024 -0.00046 -0.00022 2.10067 A80 2.09014 0.00001 -0.00154 0.00273 0.00119 2.09134 A81 2.09127 -0.00004 -0.00150 0.00256 0.00106 2.09233 A82 2.09441 0.00004 0.00050 -0.00082 -0.00032 2.09409 A83 2.09751 0.00000 0.00099 -0.00174 -0.00074 2.09676 A84 3.14029 0.00002 0.00001 0.00059 0.00060 3.14089 A85 3.14082 0.00002 0.00018 0.00019 0.00037 3.14119 D1 0.00605 0.00003 0.00015 0.00037 0.00052 0.00656 D2 3.12441 0.00004 0.00349 -0.00514 -0.00165 3.12277 D3 -0.00368 -0.00005 -0.00073 0.00016 -0.00058 -0.00426 D4 3.13218 -0.00003 -0.00055 0.00024 -0.00031 3.13187 D5 -2.79436 0.00071 0.00896 -0.00380 0.00516 -2.78920 D6 -0.71260 0.00066 0.00792 -0.00372 0.00420 -0.70840 D7 1.41114 -0.00010 0.00865 -0.00583 0.00283 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-1.02590 D63 1.93531 0.00002 -0.00045 0.00012 -0.00034 1.93498 D64 -1.23242 0.00003 0.00332 -0.00611 -0.00279 -1.23521 D65 -2.17237 -0.00006 -0.00398 0.00498 0.00099 -2.17138 D66 0.94308 -0.00005 -0.00021 -0.00125 -0.00146 0.94162 D67 -0.10222 -0.00004 -0.00116 0.00054 -0.00062 -0.10284 D68 3.01324 -0.00003 0.00261 -0.00569 -0.00308 3.01016 D69 0.00011 0.00025 0.00238 -0.00081 0.00157 0.00168 D70 -3.13802 -0.00010 0.00038 -0.00371 -0.00332 -3.14134 D71 3.13240 0.00046 0.00239 0.00520 0.00758 3.13998 D72 -0.00573 0.00011 0.00039 0.00230 0.00268 -0.00304 D73 3.13729 0.00008 -0.00054 0.00352 0.00298 3.14027 D74 0.00198 0.00026 0.00110 0.00427 0.00538 0.00735 D75 0.00474 -0.00012 -0.00056 -0.00230 -0.00285 0.00189 D76 -3.13057 0.00006 0.00109 -0.00155 -0.00046 -3.13103 D77 -3.13562 -0.00037 -0.00205 -0.00353 -0.00558 -3.14120 D78 0.00563 -0.00030 -0.00168 -0.00278 -0.00446 0.00117 D79 0.00257 -0.00002 -0.00009 -0.00069 -0.00079 0.00179 D80 -3.13936 0.00004 0.00027 0.00006 0.00033 -3.13903 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-0.00103 -0.00004 0.00011 -0.00086 -0.00075 -0.00178 D100 3.13874 0.00000 -0.00007 0.00055 0.00048 3.13922 D101 -3.13491 -0.00001 0.00031 -0.00067 -0.00035 -3.13526 D102 0.01590 -0.00001 0.00084 -0.00159 -0.00076 0.01515 D103 0.00565 -0.00000 0.00014 -0.00030 -0.00015 0.00550 D104 -3.12672 -0.00000 0.00066 -0.00122 -0.00055 -3.12727 D105 3.13596 0.00001 -0.00045 0.00089 0.00044 3.13640 D106 -0.00377 0.00001 -0.00046 0.00096 0.00050 -0.00326 D107 -0.00463 0.00000 -0.00029 0.00053 0.00024 -0.00439 D108 3.13883 0.00000 -0.00030 0.00060 0.00030 3.13913 D109 -0.00279 0.00000 0.00010 -0.00015 -0.00005 -0.00285 D110 -3.14008 0.00000 0.00023 -0.00036 -0.00013 -3.14021 D111 3.12971 0.00000 -0.00042 0.00077 0.00035 3.13006 D112 -0.00758 0.00000 -0.00029 0.00056 0.00027 -0.00731 D113 0.00077 0.00000 0.00019 -0.00032 -0.00013 0.00064 D114 -3.13945 -0.00000 0.00001 -0.00005 -0.00004 -3.13949 D115 3.14046 -0.00000 0.00019 -0.00038 -0.00019 3.14027 D116 0.00023 -0.00000 0.00001 -0.00011 -0.00010 0.00013 D117 -0.00116 0.00000 -0.00020 0.00036 0.00017 -0.00100 D118 -3.14105 0.00000 0.00003 0.00004 0.00007 -3.14098 D119 3.13615 -0.00000 -0.00032 0.00056 0.00024 3.13639 D120 -0.00374 0.00000 -0.00010 0.00024 0.00014 -0.00360 D121 0.00217 -0.00000 0.00006 -0.00013 -0.00008 0.00209 D122 -3.14113 -0.00001 -0.00017 0.00019 0.00002 -3.14111 D123 -3.14078 0.00000 0.00023 -0.00040 -0.00017 -3.14095 D124 -0.00090 -0.00000 0.00001 -0.00008 -0.00007 -0.00097 Item Value Threshold Converged? Maximum Force 0.001329 0.000002 NO RMS Force 0.000302 0.000001 NO Maximum Displacement 0.277198 0.000006 NO RMS Displacement 0.041160 0.000004 NO Predicted change in Energy=-1.258340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755598 -1.704898 2.580950 2 9 0 -3.572809 -1.058680 1.746809 3 9 0 -6.989290 -1.086582 -1.445017 4 8 0 -0.850020 0.272758 -1.256695 5 7 0 -2.134382 2.034579 0.723223 6 7 0 1.549432 -1.025903 0.243701 7 7 0 -1.833652 2.745186 -0.384068 8 7 0 -3.543468 3.707947 0.720810 9 7 0 8.637578 0.950711 -1.683270 10 6 0 -1.544289 -0.209177 -0.136952 11 6 0 -0.884282 -1.562832 0.274852 12 6 0 -1.419900 0.811181 1.018055 13 6 0 -3.020512 -0.449615 -0.476251 14 6 0 -0.805166 -2.522856 -0.913609 15 6 0 0.479955 -1.385404 0.883579 16 6 0 -3.961733 -0.860180 0.467409 17 6 0 -3.490238 -0.265564 -1.778532 18 6 0 2.652734 -0.973683 1.064837 19 6 0 -5.296616 -1.080998 0.174546 20 6 0 -4.820926 -0.475253 -2.124129 21 6 0 -3.156939 2.619799 1.365262 22 6 0 2.408312 -1.310395 2.372817 23 6 0 -5.704179 -0.880176 -1.135772 24 6 0 3.945992 -0.571340 0.494089 25 6 0 -2.708860 3.736359 -0.342988 26 6 0 5.132013 -0.628806 1.240144 27 6 0 4.002218 -0.115920 -0.831151 28 6 0 6.338825 -0.237993 0.685714 29 6 0 5.204370 0.276388 -1.396460 30 6 0 6.381894 0.218714 -0.639382 31 6 0 7.625503 0.622240 -1.215438 32 1 0 -1.530729 -1.998134 1.043292 33 1 0 -0.362639 1.051426 1.157049 34 1 0 -1.823195 0.410479 1.948057 35 1 0 -0.144120 -2.116679 -1.680500 36 1 0 -1.795663 -2.680861 -1.347828 37 1 0 -0.412530 -3.489831 -0.588851 38 1 0 -1.026073 1.231092 -1.318862 39 1 0 -2.775148 0.043855 -2.532434 40 1 0 -5.991093 -1.397554 0.943552 41 1 0 -5.174134 -0.330072 -3.138839 42 1 0 -3.573206 2.228812 2.283392 43 1 0 3.094278 -1.342063 3.207338 44 1 0 -2.735537 4.502479 -1.105748 45 1 0 5.119023 -0.989780 2.263351 46 1 0 3.084716 -0.074301 -1.407284 47 1 0 7.251636 -0.286995 1.269827 48 1 0 5.238851 0.629337 -2.421819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455165 0.000000 3 F 8.750657 4.675561 0.000000 4 O 4.606153 4.267007 6.290779 0.000000 5 N 5.078072 3.561608 6.165472 2.945110 0.000000 6 N 2.560066 5.338330 8.704321 3.113692 4.813208 7 N 5.941279 4.694113 6.510657 2.800341 1.349627 8 N 7.158280 4.875886 6.289038 4.792255 2.187622 9 N 9.346734 12.841209 15.760911 9.521349 11.090586 10 C 3.861820 2.895705 5.668236 1.402888 2.474379 11 C 2.833280 3.106285 6.360493 2.390858 3.834730 12 C 3.675063 2.943209 6.378583 2.406065 1.447105 13 C 5.018089 2.370230 4.134662 2.417013 2.897445 14 C 3.913692 4.108709 6.370923 2.816945 5.021578 15 C 1.749035 4.156539 7.829513 3.016473 4.307755 16 C 5.237730 1.351861 3.588137 3.733476 3.432824 17 C 6.253310 3.614400 3.609524 2.744605 3.658932 18 C 2.536217 6.263362 9.963972 4.383196 5.664170 19 C 6.542883 2.333242 2.342682 4.863468 4.472985 20 C 7.399149 4.108813 2.353023 4.132802 4.650182 21 C 5.957251 3.721522 6.026760 4.207747 1.341760 22 C 1.711845 6.019057 10.145977 5.128007 5.877591 23 C 7.498193 3.589412 1.337814 4.990665 4.969418 24 C 3.977255 7.638009 11.117823 5.174889 6.619234 25 C 7.082313 5.301515 6.541965 4.035676 2.088752 26 C 4.701993 8.730144 12.423591 6.544596 7.756372 27 C 4.970696 8.057028 11.051346 4.886345 6.685699 28 C 6.075866 10.001997 13.524007 7.464135 8.772754 29 C 6.287834 9.418143 12.269693 6.056004 7.838467 30 C 6.762102 10.316092 13.458878 7.258414 8.813683 31 C 8.186802 11.704811 14.716146 8.482826 10.050297 32 H 2.770861 2.355335 6.067824 3.303068 4.090186 33 H 3.297767 3.886586 7.433324 2.582638 2.072165 34 H 3.394930 2.293486 6.359455 3.352084 2.057852 35 H 4.374815 4.962028 6.926247 2.527314 5.193454 36 H 4.785053 3.920013 5.433684 3.102646 5.161333 37 H 3.820752 4.620949 7.054247 3.846361 5.933416 38 H 5.196433 4.596439 6.399021 0.976352 2.458465 39 H 6.455308 4.490409 4.496593 2.320782 3.869479 40 H 6.949343 2.570633 2.607367 5.836237 5.167428 41 H 8.352715 5.192752 2.595406 4.754349 5.454099 42 H 5.856719 3.330994 6.046692 4.875869 2.131213 43 H 2.448150 6.831069 11.108016 6.171931 6.701599 44 H 8.019432 6.305918 7.031864 4.633411 3.130025 45 H 4.433029 8.707440 12.663831 7.043735 8.008160 46 H 4.897922 7.432358 10.124807 3.952882 6.018756 47 H 6.777019 10.862394 14.519424 8.504908 9.684307 48 H 7.111674 9.893039 12.386522 6.209590 8.138216 6 7 8 9 10 6 N 0.000000 7 N 5.104945 0.000000 8 N 6.969548 2.251917 0.000000 9 N 7.606710 10.703024 12.718483 0.000000 10 C 3.222273 2.978768 4.480662 10.363728 0.000000 11 C 2.492434 4.460325 5.920410 10.040815 1.561273 12 C 3.576512 2.424359 3.604046 10.414869 1.546171 13 C 4.662062 3.409383 4.357954 11.803765 1.533678 14 C 3.020656 5.393558 6.999466 10.090761 2.550021 15 C 1.297099 4.901172 6.492815 8.865267 2.553930 16 C 5.518192 4.272283 4.594229 12.909197 2.575479 17 C 5.483230 3.708561 4.694500 12.189025 2.546504 18 C 1.376324 6.004746 7.773605 6.861030 4.432129 19 C 6.846618 5.190747 5.128931 14.203558 3.864849 20 C 6.818452 4.724705 5.217733 13.541013 3.841356 21 C 6.057968 2.197036 1.322418 12.295936 3.586139 22 C 2.313384 6.484012 7.958427 7.769698 4.809852 23 C 7.385055 5.356238 5.400597 14.468513 4.330423 24 C 2.452106 6.721220 8.628772 5.391521 5.538282 25 C 6.415325 1.322913 1.352422 11.760010 4.118972 26 C 3.739715 7.908374 9.712934 4.830136 6.829750 27 C 2.828345 6.514844 8.600460 4.832222 5.590559 28 C 4.873856 8.765454 10.641023 3.508471 7.925976 29 C 4.212441 7.526863 9.632398 3.510540 6.882334 30 C 5.067701 8.599037 10.608377 2.591068 7.953609 31 C 6.462516 9.730041 11.748045 1.162349 9.270355 32 H 3.327457 4.962682 6.059247 10.932717 2.143252 33 H 2.967409 2.721717 4.167143 9.438298 2.158669 34 H 4.042603 3.299965 3.916474 11.086305 2.192949 35 H 2.785760 5.307823 7.158779 9.301995 2.825168 36 H 4.057279 5.511104 6.939089 11.052301 2.763807 37 H 3.257818 6.398200 7.957763 10.140050 3.499683 38 H 3.764154 1.954100 4.078278 9.674583 1.933864 39 H 5.249124 3.577581 4.959787 11.480147 2.705065 40 H 7.582047 6.017407 5.666271 15.047012 4.727980 41 H 7.558577 5.310819 5.819069 13.947131 4.711870 42 H 6.402729 3.226148 2.151833 12.902372 3.989782 43 H 3.357031 7.340866 8.703166 7.739705 5.829581 44 H 7.123551 2.102926 2.149500 11.928802 4.955536 45 H 4.101497 8.324572 9.974308 5.632189 7.125344 46 H 2.447120 5.760801 7.922563 5.653414 4.802044 47 H 5.840723 9.719668 11.523682 3.489060 8.908051 48 H 4.843204 7.658299 9.822580 3.492862 7.206574 11 12 13 14 15 11 C 0.000000 12 C 2.544636 0.000000 13 C 2.523269 2.526760 0.000000 14 C 1.529819 3.901926 3.065513 0.000000 15 C 1.504385 2.907322 3.870156 2.484999 0.000000 16 C 3.162515 3.091532 1.394616 3.825653 4.491954 17 C 3.562344 3.642331 1.396587 3.612904 4.909513 18 C 3.671738 4.446828 5.902146 4.274489 2.218859 19 C 4.439697 4.395540 2.450067 4.841090 5.827878 20 C 4.736570 4.805747 2.440829 4.667372 6.162306 21 C 4.883479 2.531592 3.582051 6.096802 5.431452 22 C 3.912334 4.581667 6.191143 4.753641 2.437625 23 C 5.068262 5.084751 2.796858 5.171855 6.525071 24 C 4.935856 5.565852 7.034811 5.325743 3.581594 25 C 5.638460 3.474266 4.199675 6.567148 6.156741 26 C 6.164414 6.711963 8.333174 6.593646 4.726649 27 C 5.214852 5.803313 7.039605 5.376902 4.118036 28 C 7.355086 7.836392 9.433565 7.669097 5.973446 29 C 6.576298 7.070844 8.307981 6.647061 5.502747 30 C 7.537045 7.997881 9.427540 7.697092 6.302815 31 C 8.911339 9.318987 10.725340 9.003272 7.713324 32 H 1.094478 2.811614 2.631801 2.152031 2.108032 33 H 2.807975 1.093086 3.461947 4.154388 2.592853 34 H 2.752295 1.090006 2.837358 4.222555 3.108506 35 H 2.162865 4.181169 3.535950 1.090909 2.738382 36 H 2.171104 4.234732 2.690420 1.092976 3.440324 37 H 2.163760 4.700601 4.007139 1.093011 2.719043 38 H 3.219633 2.406783 2.740904 3.782215 3.736966 39 H 3.746688 3.877042 2.128757 3.617932 4.930277 40 H 5.153057 5.077388 3.426191 5.622206 6.471338 41 H 5.619236 5.716336 3.426624 5.371018 7.018711 42 H 5.063705 2.871843 3.885238 6.360913 5.608044 43 H 4.947440 5.459600 7.194161 5.795011 3.498060 44 H 6.490085 4.457255 5.000072 7.288250 6.997427 45 H 6.349976 6.895778 8.605187 6.894884 4.856052 46 H 4.560510 5.192101 6.187204 4.622804 3.708345 47 H 8.295233 8.744422 10.420761 8.641673 6.871051 48 H 7.040625 7.496984 8.553739 6.981486 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.370681 0.000000 18 C 6.642363 6.806048 0.000000 19 C 1.384356 2.782525 7.999769 0.000000 20 C 2.757254 1.390732 8.140855 2.424276 0.000000 21 C 3.682945 4.280169 6.837812 4.437558 4.952176 22 C 6.664138 7.288228 1.372563 8.015667 8.554639 23 C 2.367848 2.385879 8.642304 1.386856 1.385982 24 C 7.913044 7.781763 1.469745 9.262163 9.150035 25 C 4.832660 4.322814 7.274144 5.492836 5.036959 26 C 9.129450 9.142623 2.509282 10.492677 10.507278 27 C 8.103375 7.553596 2.480249 9.402718 8.924616 28 C 10.321641 10.133299 3.777862 11.677133 11.510497 29 C 9.422485 8.719857 3.759189 10.704263 10.079733 30 C 10.458471 9.949431 4.269988 11.778765 11.322068 31 C 11.802271 11.165348 5.698689 13.107793 12.527722 32 H 2.745244 3.847619 4.307125 3.972123 4.814262 33 H 4.133196 4.487089 3.633462 5.464125 5.742228 34 H 2.894864 4.138059 4.767592 4.175464 5.133576 35 H 4.557024 3.825277 4.082365 5.573333 4.976303 36 H 3.361818 2.981736 5.340754 4.139305 3.823553 37 H 4.541761 4.613408 4.296688 5.499049 5.556862 38 H 4.022720 2.919483 4.906799 5.080705 4.238039 39 H 3.350272 1.084187 6.590725 3.866631 2.149742 40 H 2.152623 3.865931 8.655064 1.083456 3.410366 41 H 3.841348 2.165664 8.907581 3.399620 1.084192 42 H 3.604250 4.767391 7.106560 4.286282 5.319305 43 H 7.584637 8.329083 2.218328 8.925978 9.582607 44 H 5.721581 4.874058 7.983311 6.274831 5.492154 45 H 9.257556 9.538380 2.742130 10.623416 10.877376 46 H 7.333793 6.588204 2.665873 8.588501 7.948195 47 H 11.256645 11.166056 4.654402 12.620962 12.541974 48 H 9.757922 8.798390 4.627574 10.984644 10.124615 21 22 23 24 25 21 C 0.000000 22 C 6.887206 0.000000 23 C 4.999342 8.849169 0.000000 24 C 7.835429 2.537772 9.791712 0.000000 25 C 2.089402 7.683148 5.559931 7.971451 0.000000 26 C 8.903696 3.027550 11.096450 1.402336 9.112643 27 C 7.972573 3.772628 9.741202 1.402437 7.753510 28 C 9.939733 4.409682 12.196891 2.423528 9.935508 29 C 9.112089 4.954117 10.972786 2.424115 8.700598 30 C 10.038583 5.215445 12.146074 2.800456 9.752101 31 C 11.265493 6.620404 13.414322 4.229174 10.828572 32 H 4.906478 4.213866 4.838991 5.686110 6.016160 33 H 3.211115 3.838549 6.125370 4.651579 3.868298 34 H 2.645679 4.587753 5.122287 6.030051 4.134582 35 H 6.386546 4.857405 5.721880 4.883230 6.528773 36 H 6.108267 5.778822 4.308587 6.388220 6.559294 37 H 6.976956 4.634498 5.925451 5.356031 7.586264 38 H 3.697786 5.646472 5.135722 5.590795 3.171824 39 H 4.687567 7.263866 3.373976 7.396759 4.293327 40 H 4.934511 8.520586 2.161849 9.981499 6.227785 41 H 5.749586 9.425119 2.143791 9.820035 5.516359 42 H 1.081254 6.950722 5.088962 8.220755 3.149232 43 H 7.626750 1.080731 9.822871 2.946380 8.489500 44 H 3.134958 8.505827 6.147089 8.540840 1.081413 45 H 9.073433 2.731801 11.344944 2.163651 9.508163 46 H 7.341897 4.034181 8.829939 2.145708 7.015653 47 H 10.807266 5.071659 13.190599 3.407330 10.862782 48 H 9.423015 5.896020 11.121260 3.408171 8.783008 26 27 28 29 30 26 C 0.000000 27 C 2.414489 0.000000 28 C 1.384386 2.788462 0.000000 29 C 2.788601 1.385153 2.426320 0.000000 30 C 2.411040 2.410729 1.402254 1.401091 0.000000 31 C 3.716517 3.717628 2.451514 2.452401 1.428720 32 H 6.804846 6.137570 8.071917 7.515810 8.387813 33 H 5.746415 4.936356 6.840642 6.173547 7.029175 34 H 7.067968 6.475842 8.284479 7.783986 8.605527 35 H 6.211401 4.681511 7.152413 5.866327 7.009055 36 H 7.674713 6.360920 8.733430 7.599220 8.705278 37 H 6.501741 5.561653 7.601300 6.810741 7.740804 38 H 6.923132 5.228385 7.772918 6.303642 7.507635 39 H 8.786809 6.989462 9.669562 8.063325 9.352307 40 H 11.153583 10.230270 12.387007 11.559244 12.578108 41 H 11.201848 9.464497 12.131938 10.541206 11.835972 42 H 9.221452 8.519695 10.338572 9.715921 10.568213 43 H 2.920779 4.317080 4.254955 5.316656 5.295441 44 H 9.681510 8.173270 10.393530 8.999249 10.084428 45 H 1.085091 3.403944 2.131206 3.873588 3.388386 46 H 3.392311 1.084191 3.872552 2.148495 3.398075 47 H 2.147212 3.873254 1.084810 3.408488 2.158071 48 H 3.873541 2.148230 3.408661 1.084953 2.156906 31 32 33 34 35 31 C 0.000000 32 H 9.787993 0.000000 33 H 8.344059 3.267597 0.000000 34 H 9.966466 2.589509 1.780374 0.000000 35 H 8.251364 3.058722 4.258676 4.729931 0.000000 36 H 9.984307 2.500752 4.717831 4.518849 1.776673 37 H 9.050509 2.477785 4.865559 4.861923 1.774624 38 H 8.673591 4.032660 2.569544 3.461440 3.480832 39 H 10.499646 4.301642 4.521911 4.595153 3.509417 40 H 13.933862 4.501721 6.141871 4.652890 6.449022 41 H 12.978331 5.791982 6.596489 6.136262 5.533512 42 H 11.842043 4.855578 3.600365 2.545844 6.808404 43 H 6.629588 5.148225 4.677901 5.370171 5.914239 44 H 11.064332 6.951828 4.760322 5.186768 7.131552 45 H 4.580724 6.835534 5.953071 7.089044 6.672672 46 H 4.597904 5.568554 4.441545 5.964974 3.830318 47 H 2.672645 8.950377 7.731835 9.126830 8.170029 48 H 2.674232 8.045981 6.660566 8.307599 6.088229 36 37 38 39 40 36 H 0.000000 37 H 1.773003 0.000000 38 H 3.987039 4.816271 0.000000 39 H 3.128380 4.674016 2.437530 0.000000 40 H 4.949639 6.151931 6.056379 4.949995 0.000000 41 H 4.488652 6.257747 4.791237 2.502535 4.298007 42 H 6.360055 7.137404 4.523225 5.348188 4.559811 43 H 6.815677 5.596576 6.639647 8.325619 9.363321 44 H 7.248609 8.339099 3.697250 4.681488 7.043343 45 H 7.982059 6.706966 7.451626 9.294402 11.195662 46 H 5.533154 4.956451 4.313984 5.968076 9.468249 47 H 9.717836 8.511890 8.804906 10.728609 13.293219 48 H 7.848264 7.229483 6.389671 8.036119 11.897296 41 42 43 44 45 41 H 0.000000 42 H 6.205759 0.000000 43 H 10.472093 7.619723 0.000000 44 H 5.782193 4.166236 9.313868 0.000000 45 H 11.643366 9.269013 2.261594 10.159226 0.000000 46 H 8.442293 7.953198 4.785609 7.410343 4.295355 47 H 13.184762 11.159472 4.706457 11.328108 2.455409 48 H 10.481643 10.116802 6.338219 8.962373 4.958500 46 47 48 46 H 0.000000 47 H 4.957356 0.000000 48 H 2.482878 4.303397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762373 0.0625227 0.0596871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7746344270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.003263 0.006606 0.002410 Rot= 1.000000 -0.000273 -0.000001 0.000413 Ang= -0.06 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3479 3314. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1359 248. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74246622 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000224212 -0.000023205 0.000050554 2 9 0.000004070 -0.000138841 0.000067314 3 9 0.000028133 -0.000026907 0.000027339 4 8 0.000034514 0.000616609 0.000167771 5 7 0.000431184 0.000654751 -0.000733793 6 7 0.000255726 0.000146833 0.000124876 7 7 0.000848091 -0.001159935 -0.000558855 8 7 -0.000638764 0.000263951 0.000473503 9 7 -0.000179846 -0.000058344 0.000090719 10 6 -0.000097571 -0.000137540 0.000292927 11 6 -0.000030586 0.000421231 -0.000411895 12 6 0.000086977 0.000038788 -0.000207919 13 6 -0.000073965 0.000187777 -0.000233921 14 6 0.000077803 0.000142859 0.000064013 15 6 0.000302680 0.000153339 0.000007775 16 6 0.000080444 0.000040864 -0.000060158 17 6 0.000224123 -0.000120100 0.000280481 18 6 -0.000230699 -0.000045505 -0.000427481 19 6 -0.000112308 -0.000021033 -0.000170871 20 6 -0.000113526 -0.000072900 0.000112394 21 6 -0.000021497 0.000864746 -0.000916167 22 6 -0.000108235 -0.000011779 0.000097241 23 6 0.000017156 0.000060790 -0.000003507 24 6 -0.000041550 0.000063361 -0.000234674 25 6 -0.000039856 -0.001133046 0.001469012 26 6 -0.000183192 0.000088114 -0.000273892 27 6 -0.000166496 -0.000238028 0.000543160 28 6 -0.000152746 0.000088308 -0.000337517 29 6 0.000240168 -0.000055832 0.000327657 30 6 0.000001649 -0.000029610 0.000122938 31 6 0.000432700 0.000132147 -0.000203844 32 1 -0.000269850 -0.000071580 0.000147634 33 1 0.000147486 -0.000141941 -0.000008530 34 1 0.000014446 -0.000023636 0.000021446 35 1 0.000045631 0.000063102 0.000004948 36 1 -0.000018803 0.000006136 0.000010392 37 1 0.000079049 -0.000029598 -0.000011818 38 1 -0.000409933 -0.000548380 0.000221406 39 1 0.000069421 0.000010277 0.000010119 40 1 0.000028676 0.000022461 -0.000062979 41 1 0.000014575 -0.000001801 0.000086938 42 1 -0.000135505 0.000096916 -0.000059061 43 1 -0.000111653 0.000023014 -0.000057235 44 1 -0.000026142 -0.000056218 0.000142549 45 1 -0.000023906 -0.000024774 0.000024897 46 1 -0.000177540 -0.000045702 0.000032819 47 1 0.000042561 0.000042323 -0.000117508 48 1 0.000081117 -0.000012460 0.000068801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469012 RMS 0.000301702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275725 RMS 0.000270166 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= -6.41D-05 DEPred=-1.26D-04 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.5227D-01 4.2853D-01 Trust test= 5.09D-01 RLast= 1.43D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00249 0.00340 0.00380 0.00684 0.00716 Eigenvalues --- 0.01052 0.01164 0.01266 0.01383 0.01696 Eigenvalues --- 0.01697 0.01697 0.01711 0.01790 0.01798 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02164 0.02181 0.02182 0.02183 0.02192 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02309 0.02372 0.02416 Eigenvalues --- 0.02506 0.02544 0.02570 0.03805 0.04699 Eigenvalues --- 0.04820 0.05247 0.05499 0.05617 0.05696 Eigenvalues --- 0.05831 0.06451 0.06853 0.09263 0.12605 Eigenvalues --- 0.13684 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16206 0.16865 Eigenvalues --- 0.16960 0.18181 0.18637 0.21713 0.22166 Eigenvalues --- 0.22434 0.22843 0.23297 0.23622 0.23846 Eigenvalues --- 0.24025 0.24483 0.24642 0.24787 0.24995 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26009 0.27217 0.27822 0.29126 0.29446 Eigenvalues --- 0.29731 0.31190 0.32345 0.33284 0.34333 Eigenvalues --- 0.34446 0.34454 0.34483 0.34721 0.34840 Eigenvalues --- 0.35313 0.35396 0.35408 0.35460 0.35477 Eigenvalues --- 0.35524 0.35609 0.35815 0.35825 0.35897 Eigenvalues --- 0.36000 0.39428 0.41063 0.41668 0.42387 Eigenvalues --- 0.42864 0.43037 0.44780 0.45481 0.45707 Eigenvalues --- 0.46717 0.46845 0.47342 0.47490 0.47698 Eigenvalues --- 0.47801 0.48125 0.48319 0.49528 0.52059 Eigenvalues --- 0.52617 0.53612 0.55565 0.56598 0.59566 Eigenvalues --- 0.61599 0.64895 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.50018660D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.19310 0.27966 0.52723 Iteration 1 RMS(Cart)= 0.03103600 RMS(Int)= 0.00010314 Iteration 2 RMS(Cart)= 0.00028143 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30520 -0.00011 0.00139 -0.00195 -0.00056 3.30463 R2 3.23492 -0.00000 0.00150 -0.00189 -0.00040 3.23452 R3 2.55465 0.00009 0.00151 -0.00186 -0.00035 2.55430 R4 2.52810 -0.00003 -0.00214 0.00271 0.00057 2.52868 R5 2.65107 -0.00047 -0.00240 0.00248 0.00008 2.65115 R6 1.84504 -0.00048 -0.00039 0.00018 -0.00021 1.84483 R7 2.55043 -0.00108 -0.00120 0.00056 -0.00064 2.54978 R8 2.73463 -0.00056 -0.00138 0.00133 -0.00005 2.73458 R9 2.53556 0.00039 0.00175 -0.00182 -0.00008 2.53548 R10 2.45116 -0.00019 -0.00182 0.00216 0.00034 2.45150 R11 2.60088 -0.00057 -0.00133 0.00107 -0.00026 2.60062 R12 2.49994 0.00020 0.00057 -0.00052 0.00006 2.50000 R13 2.49901 -0.00100 -0.00281 0.00273 -0.00008 2.49893 R14 2.55571 -0.00016 -0.00121 0.00127 0.00006 2.55577 R15 2.19652 -0.00021 -0.00047 0.00051 0.00005 2.19657 R16 2.95038 -0.00087 -0.00052 -0.00104 -0.00156 2.94882 R17 2.92184 -0.00063 -0.00081 0.00001 -0.00080 2.92103 R18 2.89823 -0.00016 -0.00049 0.00045 -0.00004 2.89819 R19 2.89094 -0.00016 -0.00052 0.00040 -0.00011 2.89082 R20 2.84288 -0.00026 -0.00084 0.00059 -0.00024 2.84263 R21 2.06826 0.00029 0.00116 -0.00116 -0.00001 2.06826 R22 2.06563 0.00011 0.00028 -0.00019 0.00009 2.06572 R23 2.05981 0.00002 0.00027 -0.00020 0.00006 2.05987 R24 2.63544 0.00000 -0.00060 0.00082 0.00021 2.63565 R25 2.63917 -0.00040 -0.00068 0.00045 -0.00023 2.63894 R26 2.06152 0.00005 -0.00014 0.00027 0.00013 2.06165 R27 2.06543 0.00001 0.00017 -0.00021 -0.00004 2.06538 R28 2.06549 0.00005 0.00015 -0.00011 0.00004 2.06553 R29 2.61605 0.00008 -0.00020 0.00037 0.00016 2.61621 R30 2.62810 0.00006 -0.00035 0.00051 0.00016 2.62826 R31 2.04882 0.00004 0.00022 -0.00025 -0.00003 2.04879 R32 2.59377 0.00020 0.00004 0.00017 0.00021 2.59398 R33 2.77742 -0.00015 -0.00027 0.00012 -0.00015 2.77726 R34 2.62078 -0.00019 0.00008 -0.00031 -0.00023 2.62055 R35 2.04744 -0.00007 -0.00020 0.00016 -0.00005 2.04739 R36 2.61913 -0.00016 -0.00002 -0.00016 -0.00018 2.61894 R37 2.04883 -0.00009 -0.00014 0.00005 -0.00009 2.04874 R38 2.04327 -0.00003 0.00019 -0.00031 -0.00012 2.04316 R39 2.04229 -0.00012 -0.00032 0.00024 -0.00008 2.04220 R40 2.65003 -0.00021 -0.00117 0.00126 0.00009 2.65012 R41 2.65022 -0.00063 -0.00120 0.00078 -0.00042 2.64981 R42 2.04358 -0.00014 -0.00026 0.00012 -0.00014 2.04343 R43 2.61611 0.00018 0.00007 0.00011 0.00018 2.61629 R44 2.05053 0.00003 0.00050 -0.00060 -0.00009 2.05043 R45 2.61756 0.00028 0.00024 0.00000 0.00024 2.61780 R46 2.04882 0.00013 0.00049 -0.00043 0.00006 2.04889 R47 2.64988 -0.00039 -0.00097 0.00078 -0.00019 2.64969 R48 2.04999 -0.00003 0.00011 -0.00018 -0.00007 2.04992 R49 2.64768 -0.00023 -0.00070 0.00064 -0.00007 2.64761 R50 2.05026 -0.00007 0.00007 -0.00020 -0.00012 2.05014 R51 2.69989 0.00029 0.00101 -0.00092 0.00009 2.69998 A1 1.56286 -0.00029 -0.00152 0.00141 -0.00011 1.56275 A2 1.87421 -0.00082 -0.00034 -0.00164 -0.00198 1.87223 A3 2.09702 -0.00102 -0.00124 0.00013 -0.00111 2.09591 A4 1.91002 0.00048 -0.00044 0.00120 0.00076 1.91078 A5 2.27512 0.00053 0.00160 -0.00133 0.00027 2.27539 A6 1.95752 -0.00010 0.00082 -0.00138 -0.00057 1.95695 A7 1.79425 -0.00114 -0.00208 0.00037 -0.00171 1.79253 A8 1.79285 -0.00102 -0.00221 0.00032 -0.00188 1.79097 A9 1.87462 0.00031 0.00002 -0.00056 -0.00053 1.87408 A10 1.90681 -0.00045 -0.00156 -0.00000 -0.00156 1.90525 A11 1.93224 -0.00015 -0.00012 0.00023 0.00011 1.93235 A12 1.91891 -0.00017 0.00051 -0.00091 -0.00040 1.91851 A13 1.90639 -0.00006 -0.00126 0.00306 0.00180 1.90819 A14 1.92427 0.00051 0.00235 -0.00179 0.00055 1.92482 A15 1.94019 0.00019 -0.00195 0.00254 0.00059 1.94078 A16 1.96907 -0.00037 -0.00202 0.00071 -0.00130 1.96776 A17 1.85494 0.00001 0.00060 -0.00026 0.00034 1.85528 A18 1.91927 0.00006 -0.00069 0.00054 -0.00014 1.91913 A19 1.90329 0.00001 0.00304 -0.00262 0.00042 1.90371 A20 1.87384 0.00011 0.00138 -0.00124 0.00014 1.87399 A21 1.94550 -0.00099 -0.00067 -0.00084 -0.00151 1.94399 A22 1.89404 0.00015 0.00047 -0.00114 -0.00066 1.89338 A23 1.87752 0.00058 0.00184 -0.00038 0.00146 1.87898 A24 1.89425 0.00007 -0.00296 0.00276 -0.00020 1.89405 A25 1.94442 0.00033 0.00031 0.00070 0.00102 1.94544 A26 1.90728 -0.00013 0.00109 -0.00121 -0.00012 1.90716 A27 2.14846 0.00023 0.00150 -0.00164 -0.00013 2.14833 A28 2.10525 -0.00026 -0.00155 0.00168 0.00013 2.10538 A29 2.02947 0.00003 0.00002 -0.00003 0.00000 2.02947 A30 1.92177 -0.00010 -0.00364 0.00428 0.00064 1.92241 A31 1.93102 -0.00001 0.00016 -0.00013 0.00003 1.93105 A32 1.92083 0.00004 0.00087 -0.00097 -0.00010 1.92074 A33 1.90042 0.00005 0.00094 -0.00112 -0.00018 1.90024 A34 1.89715 0.00000 0.00077 -0.00112 -0.00035 1.89680 A35 1.89198 0.00002 0.00098 -0.00104 -0.00006 1.89192 A36 1.98169 0.00031 0.00063 -0.00017 0.00047 1.98216 A37 2.11070 -0.00016 0.00078 -0.00136 -0.00057 2.11013 A38 2.19048 -0.00015 -0.00131 0.00143 0.00013 2.19061 A39 2.08224 0.00009 0.00013 -0.00000 0.00013 2.08237 A40 2.04228 -0.00003 -0.00006 -0.00001 -0.00006 2.04221 A41 2.15867 -0.00007 -0.00007 0.00001 -0.00006 2.15860 A42 2.13373 0.00001 -0.00022 0.00028 0.00006 2.13378 A43 2.05351 -0.00006 -0.00269 0.00335 0.00067 2.05417 A44 2.09592 0.00006 0.00291 -0.00364 -0.00073 2.09519 A45 2.00037 0.00001 -0.00060 0.00078 0.00018 2.00055 A46 2.07610 -0.00036 -0.00217 0.00199 -0.00018 2.07592 A47 2.20670 0.00035 0.00276 -0.00277 -0.00000 2.20670 A48 2.04896 0.00003 0.00071 -0.00083 -0.00011 2.04885 A49 2.11125 0.00001 0.00031 -0.00036 -0.00006 2.11120 A50 2.12297 -0.00004 -0.00102 0.00119 0.00017 2.12314 A51 2.06758 0.00006 0.00096 -0.00110 -0.00014 2.06745 A52 2.12245 -0.00002 0.00075 -0.00098 -0.00023 2.12222 A53 2.09315 -0.00004 -0.00171 0.00208 0.00037 2.09352 A54 1.92672 0.00040 0.00176 -0.00110 0.00066 1.92738 A55 2.14361 -0.00003 -0.00037 0.00044 0.00008 2.14369 A56 2.21283 -0.00036 -0.00138 0.00063 -0.00075 2.21208 A57 1.92231 0.00006 0.00067 -0.00064 0.00003 1.92234 A58 2.10850 -0.00007 0.00047 -0.00085 -0.00039 2.10811 A59 2.25236 0.00001 -0.00113 0.00149 0.00036 2.25272 A60 2.06958 -0.00001 0.00051 -0.00066 -0.00015 2.06943 A61 2.08565 0.00006 0.00091 -0.00102 -0.00011 2.08553 A62 2.12796 -0.00006 -0.00142 0.00168 0.00026 2.12822 A63 2.12513 0.00041 0.00228 -0.00201 0.00027 2.12540 A64 2.08418 -0.00030 -0.00207 0.00201 -0.00006 2.08412 A65 2.07388 -0.00011 -0.00021 -0.00000 -0.00021 2.07367 A66 2.00089 0.00128 0.00296 -0.00079 0.00217 2.00306 A67 2.12376 -0.00058 -0.00099 -0.00002 -0.00101 2.12274 A68 2.15852 -0.00070 -0.00197 0.00082 -0.00115 2.15737 A69 2.10904 0.00008 0.00022 -0.00010 0.00011 2.10916 A70 2.10038 -0.00007 -0.00089 0.00097 0.00008 2.10046 A71 2.07373 -0.00001 0.00067 -0.00086 -0.00019 2.07354 A72 2.10880 0.00000 -0.00086 0.00108 0.00022 2.10901 A73 2.07223 -0.00014 -0.00236 0.00257 0.00021 2.07244 A74 2.10216 0.00013 0.00322 -0.00365 -0.00043 2.10173 A75 2.09113 0.00012 0.00111 -0.00114 -0.00003 2.09110 A76 2.10032 0.00007 0.00138 -0.00147 -0.00009 2.10023 A77 2.09173 -0.00019 -0.00250 0.00262 0.00012 2.09185 A78 2.09118 0.00022 0.00206 -0.00214 -0.00007 2.09111 A79 2.10067 -0.00002 0.00041 -0.00050 -0.00008 2.10058 A80 2.09134 -0.00019 -0.00248 0.00263 0.00016 2.09149 A81 2.09233 -0.00031 -0.00233 0.00231 -0.00002 2.09231 A82 2.09409 0.00014 0.00075 -0.00066 0.00009 2.09418 A83 2.09676 0.00017 0.00158 -0.00165 -0.00007 2.09670 A84 3.14089 -0.00002 -0.00048 0.00034 -0.00014 3.14074 A85 3.14119 -0.00000 -0.00012 0.00022 0.00010 3.14129 D1 0.00656 0.00000 -0.00027 0.00033 0.00006 0.00663 D2 3.12277 0.00006 0.00476 -0.00365 0.00111 3.12387 D3 -0.00426 -0.00002 -0.00026 -0.00041 -0.00067 -0.00492 D4 3.13187 -0.00002 -0.00029 -0.00023 -0.00052 3.13135 D5 -2.78920 -0.00008 0.00464 -0.00682 -0.00218 -2.79137 D6 -0.70840 -0.00035 0.00440 -0.00823 -0.00383 -0.71223 D7 1.41397 -0.00010 0.00623 -0.01032 -0.00410 1.40987 D8 3.09832 0.00007 -0.00008 0.00101 0.00093 3.09926 D9 0.00070 0.00011 0.00137 0.00108 0.00245 0.00315 D10 -1.00512 0.00027 -0.00053 0.00551 0.00499 -1.00014 D11 1.07999 -0.00015 -0.00428 0.00768 0.00340 1.08339 D12 -3.14157 0.00009 -0.00173 0.00542 0.00369 -3.13788 D13 2.08205 0.00019 -0.00241 0.00551 0.00310 2.08516 D14 -2.11601 -0.00022 -0.00616 0.00767 0.00151 -2.11450 D15 -0.05439 0.00002 -0.00360 0.00541 0.00181 -0.05258 D16 -0.00636 -0.00009 -0.00115 -0.00104 -0.00219 -0.00855 D17 -3.14039 -0.00010 -0.00304 0.00196 -0.00108 -3.14148 D18 -3.09806 0.00001 0.00060 -0.00102 -0.00042 -3.09847 D19 0.05109 0.00001 -0.00129 0.00198 0.00069 0.05178 D20 -0.00689 0.00002 0.00072 -0.00015 0.00057 -0.00632 D21 -3.12173 -0.00004 -0.00461 0.00410 -0.00052 -3.12225 D22 0.00356 -0.00004 -0.00095 -0.00017 -0.00112 0.00244 D23 -3.13318 -0.00001 0.00027 -0.00045 -0.00018 -3.13335 D24 0.00521 -0.00010 -0.00121 -0.00080 -0.00201 0.00320 D25 3.14085 -0.00005 -0.00123 0.00051 -0.00071 3.14014 D26 0.00885 0.00002 0.00036 0.00051 0.00087 0.00972 D27 -3.14067 0.00003 0.00235 -0.00264 -0.00029 -3.14096 D28 -0.00889 0.00005 0.00056 0.00021 0.00077 -0.00813 D29 3.13879 -0.00001 0.00057 -0.00113 -0.00056 3.13823 D30 -0.92139 0.00001 0.01592 0.00052 0.01644 -0.90495 D31 1.24397 -0.00005 0.01202 0.00372 0.01573 1.25971 D32 -2.99022 -0.00011 0.01297 0.00244 0.01540 -2.97481 D33 -2.99441 0.00046 0.01749 0.00135 0.01885 -2.97556 D34 -0.82905 0.00040 0.01359 0.00456 0.01814 -0.81090 D35 1.21995 0.00034 0.01454 0.00328 0.01782 1.23776 D36 1.17513 -0.00003 0.01507 0.00220 0.01727 1.19241 D37 -2.94269 -0.00008 0.01117 0.00540 0.01657 -2.92612 D38 -0.89369 -0.00015 0.01212 0.00412 0.01624 -0.87745 D39 1.18651 -0.00049 -0.01609 -0.00967 -0.02575 1.16075 D40 -0.89849 -0.00012 -0.01437 -0.00952 -0.02389 -0.92238 D41 -2.99919 -0.00020 -0.01399 -0.01024 -0.02424 -3.02343 D42 -3.04354 -0.00048 -0.01669 -0.01088 -0.02756 -3.07110 D43 1.15465 -0.00010 -0.01497 -0.01073 -0.02570 1.12895 D44 -0.94606 -0.00019 -0.01459 -0.01145 -0.02604 -0.97210 D45 -0.94067 -0.00034 -0.01642 -0.00880 -0.02523 -0.96590 D46 -3.02566 0.00004 -0.01471 -0.00866 -0.02336 -3.04903 D47 1.15682 -0.00005 -0.01433 -0.00938 -0.02371 1.13311 D48 -3.07956 0.00010 -0.00710 0.01563 0.00853 -3.07103 D49 0.06547 0.00018 -0.00206 0.01020 0.00814 0.07361 D50 1.14288 -0.00015 -0.00628 0.01429 0.00801 1.15089 D51 -1.99528 -0.00007 -0.00124 0.00886 0.00762 -1.98766 D52 -0.96750 -0.00022 -0.00758 0.01459 0.00701 -0.96049 D53 2.17753 -0.00015 -0.00254 0.00916 0.00662 2.18414 D54 1.12674 -0.00015 -0.00273 0.00016 -0.00258 1.12416 D55 -0.97488 -0.00014 -0.00164 -0.00115 -0.00279 -0.97767 D56 -3.06539 -0.00018 -0.00353 0.00086 -0.00267 -3.06805 D57 -1.06663 0.00015 0.00179 -0.00301 -0.00122 -1.06785 D58 3.11493 0.00016 0.00288 -0.00431 -0.00143 3.11350 D59 1.02443 0.00012 0.00099 -0.00230 -0.00131 1.02312 D60 -3.11695 -0.00002 -0.00129 -0.00027 -0.00156 -3.11851 D61 1.06461 -0.00001 -0.00020 -0.00157 -0.00177 1.06284 D62 -1.02590 -0.00005 -0.00208 0.00043 -0.00165 -1.02754 D63 1.93498 -0.00011 -0.00017 -0.00245 -0.00262 1.93236 D64 -1.23521 -0.00004 0.00552 -0.00696 -0.00144 -1.23665 D65 -2.17138 -0.00009 -0.00472 0.00182 -0.00290 -2.17428 D66 0.94162 -0.00002 0.00097 -0.00270 -0.00172 0.93990 D67 -0.10284 0.00002 -0.00064 -0.00175 -0.00239 -0.10523 D68 3.01016 0.00009 0.00505 -0.00627 -0.00121 3.00895 D69 0.00168 -0.00003 0.00107 -0.00065 0.00042 0.00210 D70 -3.14134 0.00004 0.00306 -0.00329 -0.00024 -3.14157 D71 3.13998 -0.00010 -0.00377 0.00456 0.00079 3.14077 D72 -0.00304 -0.00003 -0.00178 0.00192 0.00014 -0.00290 D73 3.14027 -0.00003 -0.00294 0.00332 0.00038 3.14065 D74 0.00735 -0.00004 -0.00326 0.00432 0.00106 0.00841 D75 0.00189 0.00004 0.00176 -0.00174 0.00001 0.00190 D76 -3.13103 0.00003 0.00144 -0.00075 0.00069 -3.13034 D77 -3.14120 0.00007 0.00249 -0.00332 -0.00084 3.14114 D78 0.00117 0.00006 0.00194 -0.00262 -0.00068 0.00049 D79 0.00179 -0.00000 0.00054 -0.00074 -0.00019 0.00159 D80 -3.13903 -0.00001 -0.00000 -0.00004 -0.00004 -3.13907 D81 0.00041 -0.00002 -0.00052 0.00042 -0.00010 0.00031 D82 -3.14059 -0.00002 -0.00090 0.00115 0.00025 -3.14034 D83 3.13312 -0.00001 -0.00022 -0.00056 -0.00079 3.13233 D84 -0.00788 -0.00000 -0.00061 0.00017 -0.00044 -0.00831 D85 0.00144 0.00004 0.00073 0.00042 0.00114 0.00259 D86 -3.13410 0.00004 0.00075 0.00023 0.00098 -3.13312 D87 3.13775 0.00000 -0.00062 0.00073 0.00012 3.13787 D88 0.00221 -0.00000 -0.00059 0.00055 -0.00005 0.00216 D89 -3.02591 -0.00004 0.00106 -0.00278 -0.00172 -3.02763 D90 0.11651 -0.00004 0.00139 -0.00332 -0.00193 0.11458 D91 0.12117 0.00000 0.00245 -0.00311 -0.00066 0.12051 D92 -3.01959 -0.00000 0.00278 -0.00364 -0.00086 -3.02045 D93 -3.14145 -0.00001 -0.00033 0.00010 -0.00022 3.14152 D94 0.00074 0.00002 0.00082 -0.00072 0.00010 0.00084 D95 -0.00064 -0.00000 0.00022 -0.00060 -0.00038 -0.00102 D96 3.14155 0.00004 0.00137 -0.00143 -0.00006 3.14149 D97 3.14040 0.00002 0.00033 0.00004 0.00037 3.14077 D98 -0.00179 -0.00001 -0.00083 0.00087 0.00004 -0.00175 D99 -0.00178 0.00002 0.00071 -0.00068 0.00002 -0.00175 D100 3.13922 -0.00002 -0.00045 0.00015 -0.00030 3.13891 D101 -3.13526 -0.00000 0.00060 -0.00084 -0.00024 -3.13551 D102 0.01515 0.00000 0.00143 -0.00175 -0.00032 0.01483 D103 0.00550 0.00000 0.00026 -0.00030 -0.00004 0.00546 D104 -3.12727 0.00001 0.00110 -0.00121 -0.00011 -3.12739 D105 3.13640 0.00000 -0.00080 0.00102 0.00023 3.13662 D106 -0.00326 -0.00000 -0.00086 0.00109 0.00023 -0.00303 D107 -0.00439 -0.00000 -0.00048 0.00050 0.00003 -0.00437 D108 3.13913 -0.00001 -0.00053 0.00057 0.00003 3.13917 D109 -0.00285 0.00000 0.00014 -0.00013 0.00001 -0.00284 D110 -3.14021 0.00001 0.00033 -0.00030 0.00003 -3.14018 D111 3.13006 -0.00000 -0.00070 0.00078 0.00008 3.13014 D112 -0.00731 -0.00000 -0.00050 0.00061 0.00011 -0.00720 D113 0.00064 0.00000 0.00029 -0.00027 0.00002 0.00066 D114 -3.13949 -0.00000 0.00004 -0.00011 -0.00006 -3.13956 D115 3.14027 0.00000 0.00034 -0.00033 0.00001 3.14028 D116 0.00013 -0.00000 0.00009 -0.00017 -0.00007 0.00006 D117 -0.00100 -0.00000 -0.00033 0.00036 0.00004 -0.00096 D118 -3.14098 0.00001 -0.00003 0.00017 0.00014 -3.14084 D119 3.13639 -0.00000 -0.00051 0.00052 0.00001 3.13640 D120 -0.00360 0.00000 -0.00021 0.00033 0.00012 -0.00348 D121 0.00209 -0.00000 0.00012 -0.00017 -0.00005 0.00204 D122 -3.14111 -0.00001 -0.00018 0.00003 -0.00016 -3.14127 D123 -3.14095 0.00001 0.00037 -0.00033 0.00003 -3.14092 D124 -0.00097 -0.00000 0.00006 -0.00014 -0.00007 -0.00104 Item Value Threshold Converged? Maximum Force 0.001276 0.000002 NO RMS Force 0.000270 0.000001 NO Maximum Displacement 0.176959 0.000006 NO RMS Displacement 0.031063 0.000004 NO Predicted change in Energy=-4.233168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742736 -1.729029 2.564548 2 9 0 -3.566138 -1.056619 1.761068 3 9 0 -7.013875 -1.086468 -1.396837 4 8 0 -0.869911 0.260807 -1.271933 5 7 0 -2.100085 2.030960 0.708395 6 7 0 1.542448 -1.029538 0.235079 7 7 0 -1.781127 2.729516 -0.401048 8 7 0 -3.472990 3.734658 0.697009 9 7 0 8.628184 0.993056 -1.651345 10 6 0 -1.552838 -0.223877 -0.146365 11 6 0 -0.888933 -1.578043 0.254213 12 6 0 -1.412941 0.793421 1.008998 13 6 0 -3.033140 -0.460394 -0.470199 14 6 0 -0.800921 -2.526423 -0.942862 15 6 0 0.472401 -1.399046 0.868637 16 6 0 -3.966594 -0.863110 0.484658 17 6 0 -3.515038 -0.280251 -1.768444 18 6 0 2.642090 -0.978252 1.060940 19 6 0 -5.305211 -1.080097 0.205918 20 6 0 -4.849973 -0.486191 -2.099960 21 6 0 -3.111964 2.639986 1.345105 22 6 0 2.393995 -1.324618 2.365822 23 6 0 -5.724752 -0.883336 -1.101102 24 6 0 3.935534 -0.565673 0.498186 25 6 0 -2.634152 3.740034 -0.363866 26 6 0 5.118859 -0.620995 1.248758 27 6 0 3.994951 -0.102551 -0.824010 28 6 0 6.325951 -0.220678 0.701527 29 6 0 5.197365 0.299356 -1.382283 30 6 0 6.372043 0.243640 -0.620713 31 6 0 7.615863 0.656842 -1.189526 32 1 0 -1.535560 -2.023499 1.016653 33 1 0 -0.351581 1.012331 1.152297 34 1 0 -1.828113 0.401861 1.937706 35 1 0 -0.140797 -2.109455 -1.704839 36 1 0 -1.789380 -2.686898 -1.380751 37 1 0 -0.402744 -3.493798 -0.626070 38 1 0 -1.048957 1.218771 -1.329308 39 1 0 -2.806696 0.022375 -2.531397 40 1 0 -5.993218 -1.390537 0.983156 41 1 0 -5.212342 -0.344242 -3.111843 42 1 0 -3.539339 2.261249 2.263193 43 1 0 3.076363 -1.358281 3.203155 44 1 0 -2.641894 4.503952 -1.129150 45 1 0 5.103735 -0.987650 2.269860 46 1 0 3.079777 -0.062404 -1.403998 47 1 0 7.236500 -0.268190 1.289210 48 1 0 5.234008 0.658149 -2.405467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.733296 4.675483 0.000000 4 O 4.612880 4.266656 6.291188 0.000000 5 N 5.066009 3.576391 6.188351 2.927195 0.000000 6 N 2.560322 5.331700 8.710744 3.123388 4.781079 7 N 5.919735 4.711245 6.552478 2.771873 1.349288 8 N 7.149260 4.908893 6.337610 4.766591 2.188055 9 N 9.346860 12.827596 15.781736 9.533832 11.033647 10 C 3.858003 2.895711 5.668392 1.402930 2.472727 11 C 2.832452 3.116075 6.362588 2.389740 3.833807 12 C 3.664619 2.936753 6.379066 2.404414 1.447077 13 C 5.007630 2.370258 4.134837 2.417121 2.909729 14 C 3.914159 4.137389 6.393775 2.807437 5.018388 15 C 1.748737 4.150119 7.827797 3.023070 4.290489 16 C 5.220492 1.351678 3.588291 3.733396 3.451022 17 C 6.245191 3.614251 3.609700 2.745171 3.671310 18 C 2.536148 6.248073 9.964438 4.394510 5.627421 19 C 6.523949 2.333113 2.342732 4.863534 4.494885 20 C 7.387873 4.108668 2.353122 4.133344 4.667418 21 C 5.952650 3.747558 6.052240 4.187623 1.341720 22 C 1.711636 5.996727 10.135202 5.138085 5.848394 23 C 7.482017 3.589103 1.338117 4.990765 4.990552 24 C 3.977086 7.623057 11.124383 5.187359 6.573842 25 C 7.063259 5.328398 6.598797 4.005266 2.087081 26 C 4.702074 8.710994 12.426547 6.557196 7.709605 27 C 4.970378 8.047542 11.067541 4.898933 6.636987 28 C 6.076040 9.983730 13.531581 7.477085 8.721698 29 C 6.287730 9.408418 12.289634 6.068402 7.786024 30 C 6.762131 10.301991 13.474211 7.271195 8.760023 31 C 8.186900 11.690984 14.734698 8.495410 9.994496 32 H 2.770076 2.369021 6.059282 3.301329 4.105161 33 H 3.272161 3.870986 7.435670 2.590433 2.071695 34 H 3.397482 2.275763 6.342431 3.352585 2.058916 35 H 4.376416 4.985372 6.955615 2.517371 5.177407 36 H 4.784820 3.960518 5.464155 3.089697 5.169066 37 H 3.821855 4.652455 7.077880 3.838287 5.931670 38 H 5.202096 4.589556 6.395227 0.976240 2.432438 39 H 6.452482 4.490683 4.496345 2.322549 3.876849 40 H 6.927370 2.570480 2.607405 5.836150 5.190243 41 H 8.342781 5.192565 2.595701 4.754794 5.470096 42 H 5.860827 3.355755 6.056023 4.860528 2.131169 43 H 2.447670 6.803928 11.092642 6.182308 6.671311 44 H 7.996823 6.334630 7.102018 4.600499 3.128230 45 H 4.433373 8.685064 12.660604 7.056018 7.965250 46 H 4.897832 7.427941 10.145471 3.965090 5.972885 47 H 6.777131 10.841645 14.524380 8.517816 9.633029 48 H 7.111343 9.886507 12.412561 6.220981 8.085151 6 7 8 9 10 6 N 0.000000 7 N 5.057795 0.000000 8 N 6.932933 2.253539 0.000000 9 N 7.606388 10.626961 12.628125 0.000000 10 C 3.221084 2.973131 4.479761 10.363353 0.000000 11 C 2.492556 4.447521 5.924374 10.040778 1.560449 12 C 3.557591 2.423273 3.604443 10.389488 1.545745 13 C 4.664477 3.427513 4.376563 11.810762 1.533658 14 C 3.019866 5.373943 7.002161 10.089435 2.549806 15 C 1.297279 4.871910 6.476919 8.865058 2.552027 16 C 5.517203 4.297406 4.629061 12.908768 2.575467 17 C 5.491238 3.732950 4.711658 12.210359 2.546478 18 C 1.376186 5.953974 7.729047 6.861186 4.429908 19 C 6.847908 5.225009 5.174946 14.208691 3.864909 20 C 6.827202 4.758665 5.247350 13.566508 3.841412 21 C 6.030018 2.197315 1.322374 12.227926 3.585675 22 C 2.313497 6.443851 7.924816 7.770094 4.806267 23 C 7.390464 5.393974 5.443299 14.485524 4.330275 24 C 2.451787 6.659363 8.568466 5.391760 5.536650 25 C 6.368009 1.322944 1.352454 11.663777 4.114504 26 C 3.739675 7.845865 9.648627 4.830229 6.827562 27 C 2.827675 6.446904 8.532749 4.832359 5.590338 28 C 4.873780 8.697358 10.567116 3.508480 7.924282 29 C 4.211917 7.454385 9.555093 3.510574 6.882333 30 C 5.067381 8.526548 10.528450 2.591138 7.952818 31 C 6.462178 9.655108 11.661673 1.162373 9.269785 32 H 3.327604 4.966018 6.083764 10.932498 2.142790 33 H 2.932211 2.721251 4.166718 9.407282 2.158182 34 H 4.038381 3.299992 3.918224 11.070905 2.193325 35 H 2.786183 5.273158 7.143251 9.301799 2.824554 36 H 4.056948 5.504309 6.956149 11.051738 2.765165 37 H 3.255445 6.378104 7.964140 10.136109 3.499317 38 H 3.770621 1.918356 4.038760 9.685128 1.932481 39 H 5.260700 3.594271 4.964634 11.509700 2.705767 40 H 7.581306 6.052484 5.718484 15.046844 4.727991 41 H 7.569591 5.345057 5.845521 13.981473 4.711743 42 H 6.384910 3.226261 2.151341 12.844475 3.990990 43 H 3.357148 7.300382 8.666765 7.740650 5.825432 44 H 7.070315 2.102303 2.148811 11.815825 4.950179 45 H 4.101811 8.267551 9.916363 5.632121 7.122601 46 H 2.446488 5.694657 7.859432 5.653317 4.803003 47 H 5.840639 9.651985 11.448435 3.489182 8.905913 48 H 4.842354 7.584219 9.741770 3.493035 7.207134 11 12 13 14 15 11 C 0.000000 12 C 2.543251 0.000000 13 C 2.524191 2.526880 0.000000 14 C 1.529758 3.899448 3.078098 0.000000 15 C 1.504256 2.895017 3.868122 2.484725 0.000000 16 C 3.168001 3.088716 1.394728 3.850443 4.487688 17 C 3.559752 3.644964 1.396466 3.618467 4.909742 18 C 3.671332 4.425472 5.900915 4.273919 2.218467 19 C 4.444525 4.393720 2.450198 4.868284 5.824236 20 C 4.735411 4.807932 2.440834 4.679343 6.162267 21 C 4.891185 2.531689 3.593591 6.104711 5.421114 22 C 3.911615 4.562874 6.184148 4.753863 2.437134 23 C 5.069975 5.084855 2.796729 5.193158 6.523077 24 C 4.935575 5.542045 7.036425 5.324957 3.581206 25 C 5.631142 3.472555 4.220675 6.554729 6.130243 26 C 6.164302 6.687486 8.332809 6.593759 4.726461 27 C 5.214591 5.779963 7.046084 5.374911 4.117561 28 C 7.355072 7.811107 9.435200 7.668949 5.973318 29 C 6.576152 7.046877 8.315669 6.645115 5.502409 30 C 7.536962 7.972716 9.432698 7.696002 6.302568 31 C 8.911265 9.293625 10.731585 9.002015 7.713090 32 H 1.094474 2.819598 2.626171 2.152284 2.108022 33 H 2.793804 1.093134 3.462971 4.136953 2.564010 34 H 2.763373 1.090039 2.827292 4.234105 3.111035 35 H 2.163328 4.172523 3.550970 1.090979 2.739246 36 H 2.171053 4.238540 2.708018 1.092954 3.440053 37 H 2.163653 4.698318 4.018062 1.093031 2.718090 38 H 3.217968 2.404388 2.737636 3.773241 3.741451 39 H 3.741494 3.882197 2.129056 3.611502 4.932863 40 H 5.159481 5.074375 3.426290 5.653294 6.466639 41 H 5.616446 5.719358 3.426470 5.378386 7.019483 42 H 5.079450 2.872123 3.890374 6.379618 5.606835 43 H 4.946526 5.440405 7.185107 5.795459 3.497464 44 H 6.478984 4.455339 5.023149 7.269805 6.966733 45 H 6.350076 6.872340 8.602015 6.895968 4.856123 46 H 4.560426 5.171026 6.196623 4.619941 3.708085 47 H 8.295155 8.718851 10.421035 8.641869 6.870862 48 H 7.040231 7.473875 8.564003 6.978616 6.133899 16 17 18 19 20 16 C 0.000000 17 C 2.370674 0.000000 18 C 6.634761 6.811963 0.000000 19 C 1.384441 2.782549 7.993812 0.000000 20 C 2.757295 1.390815 8.146436 2.424260 0.000000 21 C 3.707080 4.287708 6.803053 4.466217 4.966098 22 C 6.648974 7.286942 1.372675 8.000172 8.551096 23 C 2.367734 2.385769 8.642192 1.386734 1.385886 24 C 7.907736 7.792952 1.469665 9.259667 9.161977 25 C 4.866655 4.348735 7.220182 5.540115 5.077881 26 C 9.120741 9.152256 2.509441 10.486159 10.517115 27 C 8.104150 7.571226 2.479944 9.407941 8.944714 28 C 10.314855 10.146397 3.778086 11.673396 11.524761 29 C 9.424168 8.740196 3.759130 10.711181 10.103522 30 C 10.456297 9.967252 4.270074 11.781081 11.342596 31 C 11.801121 11.185269 5.698820 13.111765 12.551195 32 H 2.745805 3.835885 4.306653 3.969581 4.802283 33 H 4.126904 4.495437 3.596225 5.460067 5.749633 34 H 2.878298 4.128745 4.759847 4.157584 5.120842 35 H 4.580829 3.838690 4.083333 5.601942 4.996744 36 H 3.397972 2.986662 5.340342 4.178564 3.837656 37 H 4.566756 4.617172 4.294762 5.527418 5.567397 38 H 4.017127 2.919155 4.915691 5.075176 4.236570 39 H 3.350527 1.084171 6.602681 3.866641 2.149363 40 H 2.152646 3.865930 8.645494 1.083432 3.410345 41 H 3.841345 2.165562 8.916625 3.399654 1.084144 42 H 3.620407 4.765911 7.081655 4.302938 5.320083 43 H 7.565623 8.326194 2.218580 8.905706 9.576553 44 H 5.758868 4.905066 7.922850 6.329081 5.542528 45 H 9.245178 9.544190 2.742494 10.612001 10.882238 46 H 7.338903 6.608469 2.665759 8.598579 7.971506 47 H 11.247690 11.177878 4.654557 12.614564 12.554554 48 H 9.763100 8.822256 4.627292 10.996180 10.153301 21 22 23 24 25 21 C 0.000000 22 C 6.861161 0.000000 23 C 5.022389 8.839024 0.000000 24 C 7.788502 2.537796 9.796927 0.000000 25 C 2.087820 7.640953 5.609892 7.902090 0.000000 26 C 8.853798 3.027838 11.098404 1.402382 9.040372 27 C 7.920531 3.772471 9.754949 1.402218 7.676080 28 C 9.882907 4.410085 12.202788 2.423729 9.854225 29 C 9.053295 4.954238 10.989562 2.424181 8.614413 30 C 9.977641 5.215717 12.158672 2.800625 9.664486 31 C 11.200156 6.620770 13.429519 4.229389 10.735483 32 H 4.933663 4.213086 4.830548 5.685679 6.027525 33 H 3.210319 3.804229 6.127179 4.614902 3.866425 34 H 2.647386 4.581507 5.105868 6.018967 4.134045 35 H 6.378651 4.859158 5.748776 4.883959 6.498581 36 H 6.128231 5.778688 4.337994 6.387851 6.561490 37 H 6.989186 4.634490 5.946759 5.353365 7.574712 38 H 3.664469 5.654797 5.131666 5.600815 3.130765 39 H 4.687466 7.269410 3.373590 7.414974 4.306850 40 H 4.967671 8.500674 2.161818 9.974755 6.278580 41 H 5.760346 9.424559 2.143891 9.836920 5.556956 42 H 1.081192 6.933500 5.097345 8.184160 3.147635 43 H 7.598282 1.080688 9.808763 2.946737 8.445498 44 H 3.133253 8.458560 6.207067 8.462381 1.081337 45 H 9.028435 2.732297 11.341534 2.163697 9.442585 46 H 7.293706 4.034232 8.847905 2.145671 6.941859 47 H 10.749480 5.071981 13.194167 3.407431 10.780922 48 H 9.362143 5.895951 11.143248 3.408075 8.693337 26 27 28 29 30 26 C 0.000000 27 C 2.414192 0.000000 28 C 1.384481 2.788329 0.000000 29 C 2.788474 1.385280 2.426191 0.000000 30 C 2.411014 2.410757 1.402154 1.401057 0.000000 31 C 3.716601 3.717699 2.451529 2.452363 1.428765 32 H 6.804571 6.137152 8.071730 7.515506 8.387555 33 H 5.709884 4.903171 6.805362 6.141924 6.995826 34 H 7.055587 6.464485 8.270699 7.771111 8.591455 35 H 6.213149 4.680590 7.153803 5.865355 7.009242 36 H 7.675027 6.359818 8.733654 7.598179 8.704857 37 H 6.500467 5.556928 7.599418 6.805960 7.737326 38 H 6.933478 5.238532 7.783673 6.313847 7.518260 39 H 8.804426 7.013784 9.691032 8.090870 9.378108 40 H 11.141858 10.231729 12.377796 11.562015 12.575477 41 H 11.217181 9.490355 12.152748 10.572020 11.863782 42 H 9.181547 8.478437 10.291876 9.667912 10.517754 43 H 2.921481 4.317258 4.255832 5.317203 5.296190 44 H 9.599418 8.084596 10.300280 8.899252 9.982977 45 H 1.085041 3.403650 2.131133 3.873409 3.388229 46 H 3.392196 1.084223 3.872458 2.148376 3.397972 47 H 2.147210 3.873084 1.084771 3.408380 2.158023 48 H 3.873348 2.148240 3.408531 1.084887 2.156916 31 32 33 34 35 31 C 0.000000 32 H 9.787747 0.000000 33 H 8.312080 3.261360 0.000000 34 H 9.951546 2.610804 1.780361 0.000000 35 H 8.251286 3.059292 4.237122 4.735174 0.000000 36 H 9.983775 2.500414 4.708279 4.533662 1.776598 37 H 9.046731 2.478627 4.844626 4.876554 1.774476 38 H 8.684147 4.031456 2.585984 3.456559 3.470284 39 H 10.527720 4.288361 4.536210 4.590698 3.512110 40 H 13.932674 4.502497 6.134367 4.633785 6.480200 41 H 13.010009 5.777812 6.606828 6.124347 5.551236 42 H 11.787024 4.891631 3.599401 2.547854 6.811638 43 H 6.630492 5.147149 4.645064 5.362215 5.916315 44 H 10.955614 6.959603 4.758356 5.186038 7.093945 45 H 4.580665 6.835477 5.916870 7.077541 6.675461 46 H 4.597759 5.568374 4.411794 5.955662 3.827926 47 H 2.672776 8.950108 7.696587 9.112448 8.171847 48 H 2.674275 8.045446 6.631888 8.294720 6.085971 36 37 38 39 40 36 H 0.000000 37 H 1.772961 0.000000 38 H 3.975566 4.808372 0.000000 39 H 3.114334 4.666126 2.442545 0.000000 40 H 4.994083 6.186010 6.049934 4.949982 0.000000 41 H 4.494596 6.263467 4.791056 2.501692 4.298083 42 H 6.389432 7.162865 4.493865 5.342041 4.582091 43 H 6.815634 5.597104 6.648510 8.330767 9.337384 44 H 7.245578 8.320510 3.656491 4.698722 7.101987 45 H 7.983072 6.707346 7.461764 9.308444 11.178564 46 H 5.531474 4.950514 4.323590 5.994062 9.475320 47 H 9.718299 8.510634 8.815695 10.749290 13.280767 48 H 7.846487 7.223426 6.399067 8.066783 11.905062 41 42 43 44 45 41 H 0.000000 42 H 6.203106 0.000000 43 H 10.469485 7.599476 0.000000 44 H 5.834660 4.164507 9.264616 0.000000 45 H 11.653246 9.233532 2.262442 10.084926 0.000000 46 H 8.470857 7.915829 4.785935 7.325617 4.295314 47 H 13.204118 11.111499 4.707252 11.234076 2.455195 48 H 10.518079 10.066675 6.338617 8.857145 4.958257 46 47 48 46 H 0.000000 47 H 4.957223 0.000000 48 H 2.482508 4.303338 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762780 0.0627602 0.0597332 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.5529422369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000540 -0.000184 0.003022 Rot= 1.000000 -0.000059 -0.000133 -0.000006 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1620 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3152 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74248211 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000241296 -0.000052588 0.000064703 2 9 0.000024921 -0.000412512 0.000115094 3 9 0.000231731 0.000024010 0.000080969 4 8 -0.000075445 -0.000764212 0.000256198 5 7 0.000046504 -0.000328735 -0.000179518 6 7 -0.000001348 -0.000034690 0.000244427 7 7 -0.000031008 0.000082789 0.000168297 8 7 0.000034819 -0.000048086 0.000028371 9 7 -0.000237591 -0.000071635 0.000111454 10 6 0.000110926 0.000194821 -0.000230444 11 6 0.000025093 0.000182134 -0.000273487 12 6 0.000312051 0.000216979 -0.000025132 13 6 0.000019502 0.000175140 -0.000110815 14 6 -0.000012702 0.000078793 0.000017646 15 6 0.000400366 -0.000121396 -0.000080190 16 6 -0.000049223 0.000102607 -0.000190350 17 6 0.000103520 -0.000194933 0.000105606 18 6 -0.000110525 0.000109521 -0.000237366 19 6 0.000027219 0.000017219 -0.000072380 20 6 0.000001026 -0.000069422 0.000139698 21 6 0.000144467 0.000697972 -0.000514927 22 6 0.000006583 -0.000031530 0.000020747 23 6 -0.000312332 -0.000022386 -0.000143461 24 6 0.000074639 0.000030227 -0.000129918 25 6 -0.000443153 -0.000222631 0.000552433 26 6 -0.000126003 0.000112077 -0.000303556 27 6 -0.000110643 -0.000135999 0.000277674 28 6 -0.000268003 0.000036343 -0.000242338 29 6 0.000143551 -0.000107833 0.000424006 30 6 0.000035396 0.000006633 0.000020956 31 6 0.000476733 0.000138538 -0.000197529 32 1 -0.000218774 -0.000127977 0.000246217 33 1 0.000015210 0.000015363 -0.000109274 34 1 0.000069748 0.000057028 -0.000091576 35 1 -0.000020152 0.000101504 0.000134388 36 1 -0.000102442 0.000034948 -0.000012945 37 1 0.000012194 -0.000037090 0.000025298 38 1 0.000104335 0.000272132 -0.000016408 39 1 0.000159328 0.000079531 0.000070811 40 1 0.000008805 0.000021715 -0.000056859 41 1 -0.000023814 -0.000003923 0.000070882 42 1 -0.000079994 0.000038194 0.000006724 43 1 -0.000044198 0.000010510 -0.000075137 44 1 -0.000031537 0.000000117 0.000061890 45 1 -0.000036879 -0.000043701 0.000063183 46 1 -0.000166184 -0.000055212 0.000061500 47 1 0.000065929 0.000045500 -0.000106251 48 1 0.000088650 0.000004143 0.000030692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764212 RMS 0.000183256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615597 RMS 0.000167587 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= -1.59D-05 DEPred=-4.23D-05 R= 3.76D-01 Trust test= 3.76D-01 RLast= 9.41D-02 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00242 0.00376 0.00671 0.00695 0.00806 Eigenvalues --- 0.00965 0.01162 0.01271 0.01483 0.01696 Eigenvalues --- 0.01697 0.01698 0.01714 0.01794 0.01851 Eigenvalues --- 0.01985 0.02069 0.02076 0.02138 0.02145 Eigenvalues --- 0.02162 0.02181 0.02182 0.02183 0.02193 Eigenvalues --- 0.02212 0.02218 0.02235 0.02241 0.02268 Eigenvalues --- 0.02270 0.02281 0.02299 0.02368 0.02499 Eigenvalues --- 0.02533 0.02569 0.02775 0.03792 0.04711 Eigenvalues --- 0.04836 0.05153 0.05519 0.05622 0.05694 Eigenvalues --- 0.05827 0.06435 0.07419 0.09145 0.12807 Eigenvalues --- 0.13198 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16055 0.16202 0.16940 Eigenvalues --- 0.17082 0.18350 0.19077 0.21383 0.22098 Eigenvalues --- 0.22463 0.22843 0.23268 0.23620 0.23853 Eigenvalues --- 0.24113 0.24395 0.24637 0.24817 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25718 Eigenvalues --- 0.26107 0.27614 0.28442 0.29148 0.29602 Eigenvalues --- 0.29823 0.30877 0.32173 0.33285 0.34399 Eigenvalues --- 0.34446 0.34461 0.34519 0.34715 0.34929 Eigenvalues --- 0.35310 0.35392 0.35407 0.35461 0.35487 Eigenvalues --- 0.35534 0.35615 0.35815 0.35822 0.35884 Eigenvalues --- 0.35995 0.39602 0.41148 0.41685 0.42357 Eigenvalues --- 0.42819 0.42995 0.44751 0.45486 0.45936 Eigenvalues --- 0.46718 0.46873 0.47404 0.47587 0.47706 Eigenvalues --- 0.47843 0.48129 0.48368 0.49879 0.51859 Eigenvalues --- 0.52815 0.53394 0.55578 0.56660 0.59889 Eigenvalues --- 0.61757 0.64715 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.09785983D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55725 0.34074 0.04412 0.05789 Iteration 1 RMS(Cart)= 0.01119299 RMS(Int)= 0.00003587 Iteration 2 RMS(Cart)= 0.00007458 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30463 -0.00004 0.00041 -0.00039 0.00002 3.30466 R2 3.23452 0.00014 0.00035 -0.00013 0.00022 3.23474 R3 2.55430 0.00018 0.00033 -0.00014 0.00019 2.55449 R4 2.52868 -0.00024 -0.00050 0.00026 -0.00024 2.52843 R5 2.65115 -0.00035 -0.00031 -0.00014 -0.00045 2.65070 R6 1.84483 0.00025 0.00004 -0.00001 0.00004 1.84486 R7 2.54978 -0.00024 0.00015 -0.00049 -0.00034 2.54944 R8 2.73458 0.00034 -0.00015 0.00020 0.00005 2.73463 R9 2.53548 0.00027 0.00024 0.00007 0.00031 2.53579 R10 2.45150 -0.00032 -0.00036 0.00009 -0.00027 2.45123 R11 2.60062 -0.00038 -0.00004 -0.00036 -0.00039 2.60022 R12 2.50000 0.00022 0.00004 0.00013 0.00017 2.50017 R13 2.49893 -0.00047 -0.00029 -0.00025 -0.00054 2.49839 R14 2.55577 -0.00051 -0.00016 -0.00021 -0.00037 2.55540 R15 2.19657 -0.00027 -0.00007 -0.00002 -0.00010 2.19647 R16 2.94882 -0.00019 0.00064 -0.00115 -0.00051 2.94831 R17 2.92103 0.00026 0.00026 -0.00027 -0.00001 2.92102 R18 2.89819 -0.00014 -0.00004 -0.00014 -0.00018 2.89801 R19 2.89082 -0.00025 -0.00001 -0.00028 -0.00029 2.89054 R20 2.84263 -0.00008 0.00001 -0.00022 -0.00021 2.84243 R21 2.06826 0.00035 0.00014 0.00024 0.00038 2.06864 R22 2.06572 0.00000 -0.00001 0.00006 0.00005 2.06577 R23 2.05987 -0.00013 -0.00000 -0.00004 -0.00004 2.05983 R24 2.63565 0.00006 -0.00017 0.00017 0.00000 2.63566 R25 2.63894 -0.00030 0.00002 -0.00030 -0.00028 2.63866 R26 2.06165 -0.00007 -0.00008 0.00004 -0.00004 2.06161 R27 2.06538 0.00009 0.00004 0.00004 0.00008 2.06546 R28 2.06553 0.00005 0.00000 0.00006 0.00006 2.06559 R29 2.61621 0.00003 -0.00010 0.00012 0.00003 2.61624 R30 2.62826 0.00003 -0.00011 0.00011 0.00000 2.62826 R31 2.04879 0.00008 0.00004 0.00003 0.00007 2.04886 R32 2.59398 0.00008 -0.00009 0.00018 0.00009 2.59407 R33 2.77726 -0.00007 0.00004 -0.00014 -0.00011 2.77716 R34 2.62055 -0.00008 0.00011 -0.00019 -0.00008 2.62047 R35 2.04739 -0.00005 -0.00000 -0.00006 -0.00007 2.04732 R36 2.61894 -0.00012 0.00008 -0.00018 -0.00010 2.61884 R37 2.04874 -0.00006 0.00002 -0.00010 -0.00007 2.04866 R38 2.04316 0.00002 0.00008 -0.00006 0.00002 2.04317 R39 2.04220 -0.00009 -0.00000 -0.00011 -0.00011 2.04209 R40 2.65012 -0.00023 -0.00018 -0.00007 -0.00024 2.64987 R41 2.64981 -0.00045 0.00005 -0.00050 -0.00046 2.64935 R42 2.04343 -0.00004 0.00003 -0.00012 -0.00009 2.04335 R43 2.61629 0.00008 -0.00007 0.00015 0.00008 2.61637 R44 2.05043 0.00008 0.00010 -0.00001 0.00009 2.05052 R45 2.61780 0.00018 -0.00008 0.00024 0.00016 2.61796 R46 2.04889 0.00011 0.00003 0.00011 0.00014 2.04903 R47 2.64969 -0.00031 -0.00003 -0.00028 -0.00031 2.64938 R48 2.04992 -0.00000 0.00005 -0.00005 -0.00000 2.04992 R49 2.64761 -0.00021 -0.00005 -0.00015 -0.00020 2.64741 R50 2.05014 -0.00003 0.00006 -0.00010 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Maximum Force 0.000616 0.000002 NO RMS Force 0.000168 0.000001 NO Maximum Displacement 0.075941 0.000006 NO RMS Displacement 0.011185 0.000004 NO Predicted change in Energy=-2.552682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741232 -1.722230 2.568912 2 9 0 -3.558209 -1.080334 1.753616 3 9 0 -7.009826 -1.081470 -1.400041 4 8 0 -0.864993 0.257168 -1.275301 5 7 0 -2.104165 2.032156 0.705896 6 7 0 1.543441 -1.030472 0.237832 7 7 0 -1.801319 2.729638 -0.408506 8 7 0 -3.489329 3.726594 0.704182 9 7 0 8.629249 0.982792 -1.655390 10 6 0 -1.548919 -0.221344 -0.147995 11 6 0 -0.888288 -1.575528 0.256853 12 6 0 -1.405730 0.800135 1.003260 13 6 0 -3.029485 -0.456310 -0.471301 14 6 0 -0.800751 -2.526415 -0.938074 15 6 0 0.472836 -1.397315 0.871703 16 6 0 -3.960929 -0.871282 0.480267 17 6 0 -3.512936 -0.264933 -1.767200 18 6 0 2.642410 -0.977528 1.064136 19 6 0 -5.299412 -1.088095 0.200679 20 6 0 -4.847864 -0.469964 -2.099311 21 6 0 -3.113825 2.636384 1.350992 22 6 0 2.393009 -1.319551 2.369962 23 6 0 -5.720944 -0.878585 -1.103674 24 6 0 3.936132 -0.567448 0.500343 25 6 0 -2.661265 3.734131 -0.364860 26 6 0 5.119559 -0.620339 1.250688 27 6 0 3.995447 -0.109121 -0.823271 28 6 0 6.326670 -0.222213 0.701795 29 6 0 5.198005 0.290593 -1.383024 30 6 0 6.372952 0.237477 -0.621881 31 6 0 7.616919 0.648385 -1.192412 32 1 0 -1.536643 -2.017899 1.019911 33 1 0 -0.344507 1.026169 1.136355 34 1 0 -1.810048 0.408356 1.936625 35 1 0 -0.139153 -2.111509 -1.699867 36 1 0 -1.789089 -2.685959 -1.376677 37 1 0 -0.404326 -3.493835 -0.619127 38 1 0 -1.040918 1.215543 -1.335718 39 1 0 -2.805593 0.046542 -2.527568 40 1 0 -5.985839 -1.408566 0.975187 41 1 0 -5.211664 -0.318661 -3.109282 42 1 0 -3.529576 2.257262 2.274254 43 1 0 3.074723 -1.350899 3.207843 44 1 0 -2.682080 4.495961 -1.131916 45 1 0 5.104498 -0.983552 2.273072 46 1 0 3.079896 -0.071050 -1.402943 47 1 0 7.237492 -0.267820 1.289201 48 1 0 5.234755 0.645755 -2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422888 0.000000 3 F 8.731670 4.675383 0.000000 4 O 4.612586 4.268098 6.290189 0.000000 5 N 5.065820 3.591595 6.180222 2.934497 0.000000 6 N 2.560469 5.322304 8.708823 3.122201 4.785792 7 N 5.928635 4.719886 6.529643 2.782292 1.349107 8 N 7.145946 4.920631 6.319742 4.779373 2.188561 9 N 9.347871 12.822323 15.776789 9.529514 11.040065 10 C 3.857335 2.896763 5.668240 1.402692 2.472992 11 C 2.832398 3.100645 6.361023 2.388893 3.833456 12 C 3.663746 2.955058 6.381394 2.403965 1.447105 13 C 5.006372 2.370487 4.134791 2.416711 2.904217 14 C 3.914508 4.115813 6.391705 2.804671 5.018176 15 C 1.748750 4.138547 7.826289 3.022701 4.292982 16 C 5.215062 1.351778 3.588246 3.733662 3.453756 17 C 6.246882 3.614288 3.609678 2.743384 3.657521 18 C 2.536417 6.239682 9.962361 4.393099 5.631742 19 C 6.519205 2.333122 2.342619 4.863364 4.494531 20 C 7.389078 4.108626 2.353082 4.131703 4.653780 21 C 5.944940 3.764780 6.047267 4.197062 1.341884 22 C 1.711753 5.987830 10.133257 5.136980 5.850439 23 C 7.480598 3.589182 1.337988 4.989955 4.982775 24 C 3.977422 7.615701 11.121586 5.184950 6.579163 25 C 7.067948 5.335871 6.570510 4.018055 2.086528 26 C 4.703363 8.704493 12.424210 6.554808 7.714579 27 C 4.969803 8.039983 11.063189 4.895138 6.642943 28 C 6.077277 9.977652 13.528420 7.473870 8.727037 29 C 6.287454 9.401555 12.284705 6.064047 7.792196 30 C 6.762978 10.295998 13.470111 7.267406 8.766150 31 C 8.187945 11.685506 14.730145 8.491334 10.000894 32 H 2.770477 2.346078 6.057127 3.300763 4.101662 33 H 3.284013 3.891818 7.436526 2.584251 2.072126 34 H 3.383521 2.303423 6.355361 3.351485 2.058622 35 H 4.375967 4.967878 6.953921 2.513509 5.178699 36 H 4.785287 3.937836 5.461779 3.086458 5.166914 37 H 3.822889 4.626216 7.075448 3.835726 5.931418 38 H 5.201221 4.599108 6.395958 0.976260 2.442446 39 H 6.456209 4.490525 4.496588 2.319152 3.858751 40 H 6.920393 2.570423 2.607153 5.836302 5.194081 41 H 8.345589 5.192479 2.595529 4.752748 5.453299 42 H 5.844911 3.378081 6.062979 4.868236 2.131247 43 H 2.447713 6.795864 11.090685 6.181085 6.672757 44 H 8.005067 6.339476 7.064631 4.614080 3.127599 45 H 4.435229 8.678807 12.659312 7.054443 7.969653 46 H 4.896057 7.419364 10.140190 3.960577 5.978727 47 H 6.778965 10.836191 14.521712 8.514843 9.638293 48 H 7.110788 9.879782 12.406770 6.216084 8.091650 6 7 8 9 10 6 N 0.000000 7 N 5.073815 0.000000 8 N 6.940888 2.254190 0.000000 9 N 7.605669 10.649082 12.647370 0.000000 10 C 3.219664 2.973191 4.480804 10.359406 0.000000 11 C 2.492139 4.450931 5.922669 10.039183 1.560176 12 C 3.554520 2.423336 3.604857 10.382802 1.545739 13 C 4.663066 3.415056 4.369199 11.806743 1.533562 14 C 3.019244 5.376586 7.001826 10.087318 2.548986 15 C 1.297136 4.882874 6.479294 8.864434 2.551506 16 C 5.512005 4.291906 4.627418 12.903922 2.575835 17 C 5.493010 3.707175 4.694739 12.206637 2.545799 18 C 1.375978 5.971472 7.736701 6.861554 4.428127 19 C 6.843196 5.213718 5.168283 14.203562 3.865104 20 C 6.828264 4.730509 5.226498 13.562454 3.840897 21 C 6.031176 2.197090 1.322090 12.234071 3.586433 22 C 2.313290 6.458189 7.927187 7.771418 4.804681 23 C 7.388775 5.372709 5.427350 14.480924 4.330252 24 C 2.451178 6.679456 8.580082 5.392196 5.534068 25 C 6.383121 1.323034 1.352257 11.692350 4.114624 26 C 3.739346 7.865991 9.659578 4.830449 6.825255 27 C 2.826156 6.467849 8.547964 4.832890 5.586464 28 C 4.873174 8.718394 10.580496 3.508593 7.921303 29 C 4.210489 7.475905 9.572475 3.510949 6.878106 30 C 5.066653 8.548397 10.544996 2.591238 7.949284 31 C 6.461524 9.677258 11.679947 1.162321 9.266057 32 H 3.327699 4.964830 6.075513 10.931915 2.142841 33 H 2.932825 2.722261 4.167610 9.398086 2.157881 34 H 4.025172 3.299707 3.917856 11.054930 2.193251 35 H 2.784680 5.278931 7.147487 9.298471 2.822847 36 H 4.056234 5.501473 6.952814 11.048945 2.764357 37 H 3.255201 6.381815 7.962599 10.135063 3.498750 38 H 3.768229 1.931428 4.057251 9.678248 1.932199 39 H 5.265121 3.563425 4.945148 11.506211 2.704323 40 H 7.574742 6.045623 5.716282 15.041255 4.728351 41 H 7.572403 5.311946 5.820054 13.977785 4.711093 42 H 6.379006 3.226022 2.150739 12.841473 3.991714 43 H 3.356853 7.314680 8.668104 7.742733 5.823710 44 H 7.090325 2.102132 2.148216 11.855908 4.950265 45 H 4.101894 8.286673 9.924754 5.632335 7.121129 46 H 2.444039 5.714807 7.875074 5.654170 4.798271 47 H 5.840311 9.673007 11.461338 3.488787 8.903297 48 H 4.840771 7.605570 9.761326 3.493105 7.202447 11 12 13 14 15 11 C 0.000000 12 C 2.543353 0.000000 13 C 2.523407 2.527759 0.000000 14 C 1.529607 3.898809 3.077412 0.000000 15 C 1.504147 2.893977 3.867221 2.484387 0.000000 16 C 3.160221 3.097773 1.394729 3.838994 4.481986 17 C 3.564159 3.640074 1.396318 3.627354 4.912482 18 C 3.670850 4.421677 5.899121 4.273553 2.218176 19 C 4.438328 4.401171 2.450158 4.858340 5.819341 20 C 4.738356 4.804933 2.440718 4.685786 6.164150 21 C 4.887776 2.531860 3.590630 6.102837 5.418909 22 C 3.911223 4.559754 6.182346 4.753917 2.436779 23 C 5.068661 5.087076 2.796813 5.191441 6.521817 24 C 4.934627 5.537030 7.033937 5.323970 3.580644 25 C 5.632269 3.472240 4.207935 6.556258 6.138682 26 C 6.163954 6.682691 8.330611 6.593472 4.726453 27 C 5.212282 5.773705 7.042307 5.372151 4.115965 28 C 7.354255 7.805516 9.432317 7.668028 5.973032 29 C 6.573779 7.040120 8.311479 6.642182 5.500913 30 C 7.535567 7.966527 9.429201 7.694224 6.301961 31 C 8.909810 9.287206 10.727827 9.000067 7.712547 32 H 1.094675 2.821122 2.625043 2.152633 2.108340 33 H 2.799652 1.093161 3.462862 4.139114 2.571257 34 H 2.758092 1.090016 2.834216 4.230301 3.099365 35 H 2.162691 4.169986 3.550081 1.090957 2.738170 36 H 2.170926 4.238386 2.707328 1.092995 3.439785 37 H 2.163668 4.698205 4.017446 1.093061 2.717974 38 H 3.217088 2.403428 2.738012 3.770683 3.740479 39 H 3.749689 3.872243 2.128667 3.628497 4.938407 40 H 5.150622 5.084934 3.426244 5.638731 6.459514 41 H 5.621579 5.714004 3.426338 5.389292 7.023195 42 H 5.073125 2.872172 3.892511 6.375665 5.598427 43 H 4.946135 5.437057 7.183157 5.795667 3.497073 44 H 6.481462 4.455017 5.008203 7.272602 6.978444 45 H 6.350517 6.868554 8.600654 6.896655 4.856679 46 H 4.556848 5.164263 6.192005 4.615663 3.705369 47 H 8.294827 8.713643 10.418528 8.641490 6.871000 48 H 7.037349 7.466782 8.559258 6.974889 6.132118 16 17 18 19 20 16 C 0.000000 17 C 2.370541 0.000000 18 C 6.629953 6.812675 0.000000 19 C 1.384455 2.782380 7.989388 0.000000 20 C 2.757160 1.390815 8.146731 2.424032 0.000000 21 C 3.712070 4.277856 6.802712 4.468977 4.955893 22 C 6.644126 7.287559 1.372721 7.995792 8.551400 23 C 2.367821 2.385820 8.640306 1.386694 1.385833 24 C 7.902929 7.792425 1.469607 9.255060 9.161130 25 C 4.859341 4.322548 7.236762 5.525715 5.046182 26 C 9.116566 9.151718 2.509712 10.482188 10.516398 27 C 8.098395 7.569088 2.479344 9.402194 8.942183 28 C 10.310434 10.144733 3.778302 11.669046 11.522924 29 C 9.418485 8.737087 3.758695 10.705356 10.100049 30 C 10.451467 9.964685 4.270343 11.776154 11.339752 31 C 11.796347 11.182048 5.699240 13.106779 12.547669 32 H 2.735527 3.840132 4.306834 3.961578 4.805188 33 H 4.136336 4.487374 3.597456 5.467786 5.743533 34 H 2.895641 4.131763 4.744080 4.174749 5.127236 35 H 4.571336 3.846659 4.081999 5.593542 5.002618 36 H 3.384994 2.997587 5.339896 4.166964 3.845640 37 H 4.553666 4.626806 4.295087 5.515571 5.574924 38 H 4.022326 2.913566 4.912816 5.079570 4.232830 39 H 3.350264 1.084209 6.605286 3.866505 2.149664 40 H 2.152646 3.865726 8.639467 1.083396 3.410058 41 H 3.841170 2.165582 8.918408 3.399348 1.084106 42 H 3.632112 4.763937 7.072600 4.315489 5.320123 43 H 7.561091 8.326321 2.218508 8.901586 9.576498 44 H 5.748207 4.874426 7.945560 6.309352 5.503352 45 H 9.241683 9.544652 2.742889 10.608821 10.882602 46 H 7.332125 6.605733 2.664503 8.591786 7.968278 47 H 11.243806 11.176462 4.655010 12.610776 12.553036 48 H 9.757096 8.818241 4.626794 10.989870 10.148842 21 22 23 24 25 21 C 0.000000 22 C 6.856598 0.000000 23 C 5.017715 8.837241 0.000000 24 C 7.790381 2.538181 9.794325 0.000000 25 C 2.086626 7.652754 5.584321 7.923245 0.000000 26 C 8.854655 3.029150 11.096226 1.402253 9.061602 27 C 7.925084 3.772226 9.750844 1.401976 7.700164 28 C 9.885139 4.411420 12.199818 2.423725 9.877924 29 C 9.058923 4.954338 10.984920 2.423969 8.640760 30 C 9.982280 5.216839 12.154836 2.800961 9.690702 31 C 11.205798 6.622124 13.425278 4.229877 10.763258 32 H 4.925390 4.213371 4.828666 5.685511 6.022310 33 H 3.210605 3.810273 6.127960 4.611724 3.867050 34 H 2.647056 4.564990 5.118080 6.002806 4.133060 35 H 6.379568 4.858246 5.747342 4.881905 6.504982 36 H 6.125556 5.778782 4.335968 6.386662 6.557593 37 H 6.985867 4.635434 5.944808 5.353179 7.576405 38 H 3.678878 5.652488 5.132433 5.596535 3.148234 39 H 4.673919 7.271690 3.373812 7.415935 4.277435 40 H 4.975070 8.494611 2.161645 9.968875 6.268641 41 H 5.746935 9.426290 2.143676 9.837350 5.519195 42 H 1.081201 6.919521 5.103531 8.176952 3.146431 43 H 7.592394 1.080629 9.806937 2.947266 8.457144 44 H 3.131974 8.475840 6.174240 8.491355 1.081292 45 H 9.027458 2.733945 11.340354 2.163513 9.461622 46 H 7.299078 4.033037 8.842877 2.145239 6.965483 47 H 10.751185 5.073776 13.191662 3.407499 10.804486 48 H 9.369488 5.895900 11.137810 3.407867 8.721088 26 27 28 29 30 26 C 0.000000 27 C 2.413768 0.000000 28 C 1.384523 2.788049 0.000000 29 C 2.787900 1.385366 2.425556 0.000000 30 C 2.411090 2.411062 1.401989 1.400950 0.000000 31 C 3.716881 3.718217 2.451673 2.452650 1.428918 32 H 6.805253 6.135534 8.072012 7.513901 8.387127 33 H 5.707896 4.895326 6.800875 6.132518 6.988396 34 H 7.039047 6.448920 8.254005 7.755433 8.575350 35 H 6.211555 4.676847 7.151524 5.861377 7.006233 36 H 7.674585 6.356666 8.732447 7.594694 8.702592 37 H 6.501268 5.554814 7.599648 6.803789 7.736549 38 H 6.929028 5.232810 7.778171 6.307291 7.512099 39 H 8.804998 7.013059 9.690162 8.088703 9.376235 40 H 11.136745 10.224925 12.372553 11.555374 12.569797 41 H 11.217598 9.488974 12.151821 10.569407 11.861693 42 H 9.172558 8.474692 10.284261 9.665099 10.513191 43 H 2.923274 4.317363 4.257860 5.317789 5.297927 44 H 9.629065 8.117352 10.333501 8.935542 10.019402 45 H 1.085090 3.403229 2.131257 3.872883 3.388309 46 H 3.391710 1.084298 3.872249 2.148852 3.398450 47 H 2.147415 3.872800 1.084769 3.407656 2.157542 48 H 3.872758 2.148337 3.407794 1.084871 2.156490 31 32 33 34 35 31 C 0.000000 32 H 9.787295 0.000000 33 H 8.303624 3.271253 0.000000 34 H 9.935602 2.608031 1.780431 0.000000 35 H 8.248102 3.059238 4.234542 4.729237 0.000000 36 H 9.981222 2.500733 4.709782 4.533563 1.776720 37 H 9.045828 2.479309 4.849302 4.871859 1.774582 38 H 8.677576 4.031114 2.575266 3.457071 3.466274 39 H 10.524904 4.296133 4.521167 4.588141 3.528764 40 H 13.927116 4.490950 6.146425 4.654332 6.467904 41 H 13.007002 5.783029 6.597213 6.128680 5.561575 42 H 11.783489 4.880795 3.599316 2.547396 6.809902 43 H 6.632565 5.147488 4.651090 5.345274 5.915500 44 H 10.994402 6.955053 4.759072 5.185065 7.102655 45 H 4.580945 6.837035 5.918003 7.061271 6.674759 46 H 4.598531 5.565328 4.402097 5.940883 3.822815 47 H 2.672415 8.951019 7.693144 9.095842 8.169982 48 H 2.674141 8.043240 6.620532 8.279892 6.081289 36 37 38 39 40 36 H 0.000000 37 H 1.773165 0.000000 38 H 3.972803 4.805933 0.000000 39 H 3.134389 4.684282 2.429229 0.000000 40 H 4.977521 6.167939 6.056276 4.949808 0.000000 41 H 4.507776 6.276392 4.784813 2.502187 4.297689 42 H 6.387021 7.156393 4.506717 5.335628 4.599902 43 H 6.815927 5.598361 6.645981 8.332220 9.331766 44 H 7.241362 8.323939 3.673703 4.664808 7.086477 45 H 7.983758 6.709208 7.458252 9.310037 11.174110 46 H 5.526795 4.946678 4.317516 5.993129 9.467419 47 H 9.717688 8.511537 8.810371 10.748493 13.276159 48 H 7.842015 7.220356 6.391975 8.063541 11.898077 41 42 43 44 45 41 H 0.000000 42 H 6.200585 0.000000 43 H 10.470711 7.583349 0.000000 44 H 5.786999 4.163174 9.282244 0.000000 45 H 11.654828 9.222262 2.264669 10.111865 0.000000 46 H 8.468936 7.913782 4.785121 7.357406 4.294736 47 H 13.203436 11.102978 4.709872 11.267357 2.455593 48 H 10.514292 10.066223 6.339078 8.895357 4.957713 46 47 48 46 H 0.000000 47 H 4.957011 0.000000 48 H 2.483197 4.302420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2764665 0.0627530 0.0597402 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8846911328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000554 -0.001442 -0.000354 Rot= 1.000000 -0.000001 0.000069 -0.000023 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3647 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3494 3069. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250515 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000115521 -0.000013723 -0.000017551 2 9 0.000114718 0.000033728 0.000057665 3 9 0.000136351 0.000025141 0.000049057 4 8 0.000035836 0.000086560 0.000074455 5 7 -0.000032153 -0.000194029 -0.000048924 6 7 -0.000024999 -0.000053225 0.000162989 7 7 0.000001243 0.000035342 0.000152949 8 7 0.000162563 -0.000192989 -0.000073468 9 7 -0.000143875 -0.000045202 0.000063792 10 6 0.000064621 -0.000027592 -0.000026982 11 6 0.000045566 0.000005002 -0.000106374 12 6 -0.000103375 0.000118705 -0.000067861 13 6 0.000016843 -0.000009331 -0.000088373 14 6 -0.000009486 0.000033626 -0.000025291 15 6 0.000169708 -0.000074321 -0.000027585 16 6 -0.000008120 -0.000000648 -0.000045996 17 6 0.000038713 -0.000019864 0.000066184 18 6 -0.000045940 0.000100365 -0.000081137 19 6 0.000044067 0.000022750 -0.000041202 20 6 -0.000003512 -0.000038253 0.000075360 21 6 0.000091476 0.000257922 -0.000051471 22 6 0.000050970 -0.000025462 0.000009329 23 6 -0.000188925 -0.000017957 -0.000106699 24 6 0.000068634 -0.000000410 -0.000042481 25 6 -0.000162011 0.000082201 0.000009766 26 6 -0.000043752 0.000070227 -0.000166269 27 6 -0.000042788 -0.000048625 0.000086228 28 6 -0.000175316 0.000000236 -0.000097108 29 6 0.000060029 -0.000064378 0.000238449 30 6 0.000020707 0.000010374 -0.000019558 31 6 0.000264418 0.000083133 -0.000103244 32 1 -0.000009742 -0.000057473 0.000069092 33 1 0.000014427 -0.000056245 -0.000020301 34 1 -0.000100244 -0.000058005 0.000050631 35 1 -0.000024777 0.000047038 0.000081811 36 1 -0.000071063 0.000027520 -0.000017832 37 1 -0.000004943 -0.000021177 0.000016553 38 1 -0.000061290 -0.000017920 -0.000048892 39 1 0.000056509 -0.000005490 0.000030794 40 1 0.000007780 0.000004777 -0.000026966 41 1 -0.000013522 -0.000004084 0.000032487 42 1 -0.000048662 0.000004554 0.000024573 43 1 -0.000003659 -0.000002244 -0.000040998 44 1 -0.000011820 0.000023966 0.000006287 45 1 -0.000021281 -0.000024683 0.000045113 46 1 -0.000078313 -0.000028832 0.000034286 47 1 0.000039191 0.000022377 -0.000049497 48 1 0.000044720 0.000006618 0.000004211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264418 RMS 0.000078112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195005 RMS 0.000062105 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= -2.30D-05 DEPred=-2.55D-05 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 4.2426D-01 1.5902D-01 Trust test= 9.02D-01 RLast= 5.30D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00325 0.00386 0.00679 0.00717 0.00933 Eigenvalues --- 0.00955 0.01163 0.01263 0.01487 0.01694 Eigenvalues --- 0.01697 0.01697 0.01725 0.01794 0.01870 Eigenvalues --- 0.01985 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02171 0.02181 0.02182 0.02182 0.02192 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02270 0.02282 0.02344 0.02387 0.02503 Eigenvalues --- 0.02546 0.02570 0.02807 0.03829 0.04811 Eigenvalues --- 0.04832 0.05218 0.05514 0.05624 0.05697 Eigenvalues --- 0.05851 0.06577 0.07369 0.09296 0.12801 Eigenvalues --- 0.14536 0.15965 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16142 0.16880 Eigenvalues --- 0.17112 0.18414 0.19039 0.21919 0.22304 Eigenvalues --- 0.22584 0.22842 0.23323 0.23641 0.23922 Eigenvalues --- 0.24052 0.24316 0.24718 0.24814 0.24965 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25486 Eigenvalues --- 0.26296 0.27491 0.28450 0.29406 0.29538 Eigenvalues --- 0.29725 0.31234 0.32336 0.33333 0.34289 Eigenvalues --- 0.34436 0.34451 0.34493 0.34759 0.35047 Eigenvalues --- 0.35321 0.35388 0.35407 0.35441 0.35487 Eigenvalues --- 0.35505 0.35600 0.35807 0.35825 0.35910 Eigenvalues --- 0.35946 0.39705 0.41018 0.41667 0.42387 Eigenvalues --- 0.42898 0.43096 0.44901 0.45365 0.45640 Eigenvalues --- 0.46605 0.46729 0.47266 0.47566 0.47631 Eigenvalues --- 0.47927 0.48124 0.48196 0.49094 0.52049 Eigenvalues --- 0.52852 0.53601 0.55249 0.56737 0.59270 Eigenvalues --- 0.61517 0.64882 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-8.35659527D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37451 0.21104 0.23302 0.11720 0.06424 Iteration 1 RMS(Cart)= 0.00968525 RMS(Int)= 0.00001299 Iteration 2 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30466 -0.00004 0.00045 -0.00048 -0.00003 3.30463 R2 3.23474 0.00011 0.00028 0.00006 0.00034 3.23508 R3 2.55449 0.00008 0.00028 -0.00008 0.00020 2.55469 R4 2.52843 -0.00015 -0.00045 0.00015 -0.00029 2.52814 R5 2.65070 -0.00001 -0.00013 -0.00010 -0.00023 2.65047 R6 1.84486 -0.00000 -0.00002 0.00003 0.00001 1.84488 R7 2.54944 -0.00001 0.00030 -0.00044 -0.00014 2.54931 R8 2.73463 0.00001 -0.00029 0.00032 0.00003 2.73466 R9 2.53579 0.00002 0.00011 0.00007 0.00018 2.53597 R10 2.45123 -0.00016 -0.00027 -0.00002 -0.00029 2.45094 R11 2.60022 -0.00015 0.00015 -0.00051 -0.00035 2.59987 R12 2.50017 0.00004 -0.00005 0.00017 0.00012 2.50029 R13 2.49839 -0.00013 -0.00008 -0.00031 -0.00039 2.49800 R14 2.55540 -0.00018 0.00003 -0.00040 -0.00037 2.55503 R15 2.19647 -0.00016 -0.00003 -0.00009 -0.00012 2.19635 R16 2.94831 0.00003 0.00093 -0.00103 -0.00010 2.94821 R17 2.92102 -0.00002 0.00021 -0.00027 -0.00006 2.92096 R18 2.89801 -0.00019 0.00003 -0.00049 -0.00046 2.89756 R19 2.89054 -0.00011 0.00014 -0.00046 -0.00032 2.89022 R20 2.84243 0.00001 0.00011 -0.00019 -0.00007 2.84235 R21 2.06864 0.00008 -0.00003 0.00030 0.00027 2.06891 R22 2.06577 -0.00000 -0.00003 0.00005 0.00002 2.06580 R23 2.05983 0.00010 0.00002 0.00016 0.00018 2.06001 R24 2.63566 -0.00013 -0.00020 0.00001 -0.00019 2.63546 R25 2.63866 -0.00016 0.00016 -0.00047 -0.00031 2.63835 R26 2.06161 -0.00006 -0.00006 -0.00005 -0.00011 2.06150 R27 2.06546 0.00007 -0.00000 0.00015 0.00014 2.06561 R28 2.06559 0.00002 -0.00003 0.00009 0.00006 2.06565 R29 2.61624 -0.00001 -0.00012 0.00011 -0.00001 2.61623 R30 2.62826 0.00003 -0.00013 0.00016 0.00003 2.62829 R31 2.04886 0.00001 0.00001 0.00004 0.00005 2.04891 R32 2.59407 0.00001 -0.00014 0.00020 0.00005 2.59412 R33 2.77716 -0.00001 0.00009 -0.00016 -0.00006 2.77709 R34 2.62047 -0.00000 0.00016 -0.00018 -0.00002 2.62045 R35 2.04732 -0.00003 0.00003 -0.00010 -0.00007 2.04725 R36 2.61884 -0.00004 0.00014 -0.00022 -0.00007 2.61877 R37 2.04866 -0.00003 0.00006 -0.00013 -0.00007 2.04859 R38 2.04317 0.00004 0.00008 -0.00000 0.00007 2.04324 R39 2.04209 -0.00003 0.00005 -0.00015 -0.00010 2.04199 R40 2.64987 -0.00012 -0.00007 -0.00020 -0.00028 2.64960 R41 2.64935 -0.00019 0.00028 -0.00071 -0.00043 2.64893 R42 2.04335 0.00001 0.00008 -0.00009 -0.00001 2.04333 R43 2.61637 0.00001 -0.00012 0.00016 0.00004 2.61641 R44 2.05052 0.00005 0.00007 0.00007 0.00013 2.05065 R45 2.61796 0.00007 -0.00017 0.00032 0.00015 2.61811 R46 2.04903 0.00005 -0.00004 0.00018 0.00014 2.04916 R47 2.64938 -0.00013 0.00012 -0.00042 -0.00030 2.64908 R48 2.04992 0.00001 0.00005 -0.00004 0.00001 2.04993 R49 2.64741 -0.00011 0.00004 -0.00027 -0.00022 2.64719 R50 2.05011 -0.00000 0.00009 -0.00010 -0.00001 2.05010 R51 2.70026 0.00013 -0.00006 0.00037 0.00031 2.70058 A1 1.56239 -0.00006 0.00003 -0.00028 -0.00025 1.56214 A2 1.87210 0.00001 0.00080 -0.00075 0.00005 1.87215 A3 2.09619 0.00001 -0.00001 0.00014 0.00014 2.09632 A4 1.91051 -0.00012 -0.00018 -0.00019 -0.00037 1.91014 A5 2.27539 0.00011 0.00021 0.00007 0.00028 2.27567 A6 1.95695 0.00009 0.00039 -0.00020 0.00018 1.95713 A7 1.79196 0.00008 0.00076 -0.00075 0.00001 1.79197 A8 1.78999 0.00010 0.00113 -0.00134 -0.00021 1.78978 A9 1.87359 -0.00001 0.00072 -0.00082 -0.00010 1.87349 A10 1.90495 -0.00003 0.00049 -0.00042 0.00008 1.90502 A11 1.93218 0.00006 -0.00012 0.00017 0.00005 1.93223 A12 1.91888 0.00017 0.00005 0.00077 0.00082 1.91969 A13 1.90765 -0.00012 -0.00074 -0.00006 -0.00080 1.90685 A14 1.92591 -0.00006 -0.00037 0.00033 -0.00004 1.92587 A15 1.94024 -0.00020 -0.00022 -0.00081 -0.00103 1.93921 A16 1.96753 0.00011 0.00042 -0.00019 0.00023 1.96775 A17 1.85547 0.00005 -0.00022 0.00067 0.00045 1.85592 A18 1.91899 0.00005 0.00006 -0.00013 -0.00006 1.91892 A19 1.90416 0.00002 -0.00000 0.00013 0.00012 1.90428 A20 1.87434 -0.00004 -0.00005 0.00041 0.00036 1.87470 A21 1.94428 0.00007 0.00024 0.00009 0.00033 1.94460 A22 1.89391 -0.00000 -0.00011 0.00037 0.00026 1.89417 A23 1.87857 -0.00000 0.00012 -0.00015 -0.00003 1.87853 A24 1.89362 -0.00007 -0.00020 -0.00037 -0.00056 1.89306 A25 1.94537 -0.00004 -0.00022 0.00001 -0.00021 1.94516 A26 1.90726 0.00004 0.00017 0.00007 0.00024 1.90751 A27 2.14898 -0.00017 -0.00007 -0.00010 -0.00018 2.14880 A28 2.10473 0.00009 0.00005 -0.00004 0.00001 2.10475 A29 2.02946 0.00008 0.00002 0.00014 0.00016 2.02962 A30 1.92173 -0.00011 -0.00045 -0.00033 -0.00078 1.92095 A31 1.93101 -0.00003 0.00003 -0.00016 -0.00013 1.93088 A32 1.92091 0.00002 0.00007 0.00013 0.00021 1.92112 A33 1.90041 0.00005 0.00013 0.00003 0.00017 1.90057 A34 1.89696 0.00005 0.00018 0.00011 0.00029 1.89725 A35 1.89215 0.00002 0.00004 0.00023 0.00027 1.89242 A36 1.98246 0.00002 -0.00030 0.00044 0.00014 1.98260 A37 2.11016 0.00009 0.00037 -0.00011 0.00026 2.11042 A38 2.19030 -0.00011 -0.00008 -0.00029 -0.00037 2.18994 A39 2.08258 -0.00012 -0.00016 -0.00005 -0.00021 2.08236 A40 2.04209 0.00014 0.00010 0.00021 0.00030 2.04239 A41 2.15852 -0.00002 0.00006 -0.00015 -0.00009 2.15843 A42 2.13380 -0.00004 -0.00007 -0.00005 -0.00012 2.13368 A43 2.05371 -0.00004 -0.00046 0.00007 -0.00039 2.05332 A44 2.09564 0.00009 0.00053 -0.00002 0.00051 2.09615 A45 2.00046 -0.00004 -0.00012 -0.00003 -0.00015 2.00031 A46 2.07539 -0.00010 0.00007 -0.00054 -0.00047 2.07491 A47 2.20732 0.00014 0.00005 0.00057 0.00063 2.20795 A48 2.04900 0.00001 0.00007 0.00004 0.00011 2.04911 A49 2.11123 0.00001 0.00006 -0.00001 0.00004 2.11127 A50 2.12296 -0.00002 -0.00013 -0.00003 -0.00015 2.12281 A51 2.06758 0.00003 0.00013 0.00003 0.00016 2.06774 A52 2.12231 0.00001 0.00017 -0.00007 0.00010 2.12240 A53 2.09330 -0.00004 -0.00030 0.00004 -0.00026 2.09304 A54 1.92817 0.00003 -0.00056 0.00096 0.00040 1.92857 A55 2.14355 0.00002 0.00002 0.00003 0.00004 2.14359 A56 2.21143 -0.00005 0.00055 -0.00098 -0.00043 2.21100 A57 1.92249 -0.00001 -0.00000 0.00008 0.00008 1.92257 A58 2.10808 0.00003 0.00027 -0.00019 0.00008 2.10816 A59 2.25260 -0.00001 -0.00027 0.00011 -0.00016 2.25244 A60 2.06948 0.00001 0.00012 -0.00009 0.00003 2.06951 A61 2.08571 0.00005 0.00009 0.00009 0.00018 2.08589 A62 2.12800 -0.00005 -0.00021 -0.00001 -0.00021 2.12779 A63 2.12602 0.00014 -0.00015 0.00075 0.00060 2.12662 A64 2.08364 -0.00010 -0.00000 -0.00045 -0.00045 2.08319 A65 2.07352 -0.00004 0.00015 -0.00030 -0.00015 2.07338 A66 2.00410 -0.00009 -0.00114 0.00132 0.00018 2.00428 A67 2.12238 0.00007 0.00052 -0.00047 0.00005 2.12243 A68 2.15670 0.00002 0.00062 -0.00085 -0.00023 2.15647 A69 2.10926 0.00003 -0.00008 0.00018 0.00010 2.10936 A70 2.10028 -0.00004 -0.00006 -0.00013 -0.00020 2.10008 A71 2.07361 0.00001 0.00015 -0.00005 0.00010 2.07371 A72 2.10890 -0.00003 -0.00016 0.00003 -0.00014 2.10877 A73 2.07200 -0.00007 -0.00019 -0.00028 -0.00047 2.07153 A74 2.10228 0.00009 0.00036 0.00025 0.00061 2.10289 A75 2.09136 0.00007 0.00003 0.00027 0.00030 2.09166 A76 2.10051 0.00003 0.00009 0.00021 0.00029 2.10080 A77 2.09131 -0.00011 -0.00011 -0.00048 -0.00059 2.09071 A78 2.09157 0.00011 0.00007 0.00043 0.00051 2.09207 A79 2.10064 -0.00001 0.00007 -0.00001 0.00005 2.10069 A80 2.09098 -0.00010 -0.00014 -0.00042 -0.00056 2.09042 A81 2.09174 -0.00015 -0.00001 -0.00062 -0.00062 2.09112 A82 2.09439 0.00006 -0.00005 0.00029 0.00024 2.09463 A83 2.09705 0.00009 0.00006 0.00032 0.00039 2.09743 A84 3.14062 0.00000 0.00003 0.00009 0.00012 3.14074 A85 3.14113 -0.00000 0.00001 -0.00005 -0.00004 3.14109 D1 0.00651 -0.00000 -0.00003 -0.00015 -0.00018 0.00633 D2 3.12520 0.00001 -0.00057 0.00172 0.00115 3.12635 D3 -0.00497 0.00001 0.00032 -0.00002 0.00030 -0.00467 D4 3.13121 0.00000 0.00029 -0.00014 0.00015 3.13137 D5 -2.79062 -0.00015 0.00057 -0.00202 -0.00145 -2.79207 D6 -0.71148 0.00003 0.00131 -0.00179 -0.00049 -0.71197 D7 1.41168 -0.00003 0.00109 -0.00155 -0.00046 1.41122 D8 3.09916 -0.00002 -0.00039 0.00001 -0.00038 3.09878 D9 0.00305 -0.00005 -0.00082 -0.00057 -0.00140 0.00166 D10 -0.99917 0.00001 -0.00283 0.00328 0.00045 -0.99872 D11 1.08436 -0.00003 -0.00300 0.00312 0.00012 1.08447 D12 -3.13673 0.00001 -0.00279 0.00332 0.00052 -3.13620 D13 2.08613 0.00004 -0.00232 0.00400 0.00168 2.08781 D14 -2.11354 0.00000 -0.00248 0.00383 0.00135 -2.11219 D15 -0.05143 0.00004 -0.00228 0.00404 0.00176 -0.04967 D16 -0.00853 0.00005 0.00082 0.00058 0.00140 -0.00712 D17 3.14134 0.00001 0.00019 0.00003 0.00022 3.14156 D18 -3.09846 0.00002 0.00034 -0.00008 0.00026 -3.09820 D19 0.05140 -0.00002 -0.00028 -0.00063 -0.00092 0.05048 D20 -0.00608 -0.00001 -0.00027 0.00029 0.00001 -0.00607 D21 -3.12354 -0.00003 0.00029 -0.00170 -0.00140 -3.12494 D22 0.00215 0.00002 0.00054 -0.00031 0.00023 0.00238 D23 -3.13335 0.00000 0.00011 -0.00016 -0.00005 -3.13341 D24 0.00334 0.00003 0.00059 0.00040 0.00099 0.00433 D25 3.13994 0.00001 0.00025 -0.00009 0.00015 3.14009 D26 0.00978 -0.00003 -0.00042 -0.00032 -0.00074 0.00904 D27 -3.14049 0.00002 0.00024 0.00026 0.00050 -3.13999 D28 -0.00825 -0.00000 -0.00012 -0.00006 -0.00018 -0.00843 D29 3.13845 0.00002 0.00023 0.00044 0.00067 3.13912 D30 -0.90281 -0.00003 -0.00648 -0.00072 -0.00720 -0.91002 D31 1.26107 -0.00003 -0.00625 -0.00165 -0.00790 1.25316 D32 -2.97304 0.00002 -0.00623 -0.00083 -0.00706 -2.98010 D33 -2.97298 -0.00008 -0.00752 -0.00017 -0.00769 -2.98067 D34 -0.80910 -0.00008 -0.00729 -0.00110 -0.00839 -0.81749 D35 1.23998 -0.00003 -0.00727 -0.00028 -0.00755 1.23243 D36 1.19375 -0.00004 -0.00662 -0.00102 -0.00764 1.18611 D37 -2.92555 -0.00004 -0.00639 -0.00195 -0.00834 -2.93390 D38 -0.87647 0.00001 -0.00637 -0.00113 -0.00750 -0.88397 D39 1.17401 -0.00006 -0.00290 0.00042 -0.00249 1.17152 D40 -0.90968 -0.00005 -0.00278 0.00014 -0.00264 -0.91232 D41 -3.01055 -0.00004 -0.00273 0.00029 -0.00245 -3.01300 D42 -3.05841 0.00001 -0.00171 -0.00037 -0.00208 -3.06049 D43 1.14108 0.00001 -0.00159 -0.00065 -0.00224 1.13884 D44 -0.95978 0.00003 -0.00154 -0.00050 -0.00204 -0.96183 D45 -0.95294 -0.00007 -0.00284 0.00026 -0.00258 -0.95551 D46 -3.03663 -0.00007 -0.00272 -0.00001 -0.00273 -3.03936 D47 1.14569 -0.00005 -0.00267 0.00013 -0.00254 1.14315 D48 -3.08723 0.00003 0.00253 -0.00033 0.00220 -3.08504 D49 0.06010 0.00003 0.00214 0.00112 0.00325 0.06335 D50 1.13572 0.00008 0.00217 0.00060 0.00277 1.13850 D51 -2.00013 0.00008 0.00178 0.00205 0.00383 -1.99630 D52 -0.97646 -0.00002 0.00283 -0.00053 0.00230 -0.97416 D53 2.17087 -0.00001 0.00243 0.00092 0.00336 2.17423 D54 1.12365 0.00002 0.00111 -0.00047 0.00064 1.12429 D55 -0.97793 0.00005 0.00122 -0.00019 0.00103 -0.97691 D56 -3.06869 0.00003 0.00110 -0.00046 0.00064 -3.06805 D57 -1.06756 -0.00002 0.00068 0.00046 0.00114 -1.06642 D58 3.11405 0.00001 0.00079 0.00073 0.00152 3.11557 D59 1.02329 -0.00001 0.00067 0.00046 0.00113 1.02442 D60 -3.11884 -0.00001 0.00071 -0.00005 0.00066 -3.11817 D61 1.06277 0.00001 0.00082 0.00023 0.00105 1.06382 D62 -1.02799 -0.00001 0.00070 -0.00004 0.00066 -1.02733 D63 1.93195 0.00008 0.00135 -0.00085 0.00050 1.93245 D64 -1.23542 0.00010 0.00073 0.00127 0.00200 -1.23342 D65 -2.17568 -0.00006 0.00142 -0.00215 -0.00073 -2.17641 D66 0.94014 -0.00004 0.00080 -0.00002 0.00078 0.94092 D67 -0.10595 -0.00003 0.00142 -0.00182 -0.00041 -0.10636 D68 3.00986 -0.00001 0.00080 0.00030 0.00110 3.01096 D69 0.00100 0.00002 0.00052 -0.00016 0.00035 0.00135 D70 -3.14038 0.00000 0.00000 0.00047 0.00047 -3.13991 D71 3.13708 0.00001 0.00089 -0.00156 -0.00066 3.13641 D72 -0.00430 -0.00000 0.00038 -0.00092 -0.00054 -0.00485 D73 3.13970 -0.00001 -0.00017 -0.00037 -0.00054 3.13917 D74 0.00680 0.00000 -0.00027 -0.00016 -0.00044 0.00636 D75 0.00348 -0.00000 -0.00054 0.00099 0.00045 0.00392 D76 -3.12943 0.00001 -0.00064 0.00119 0.00055 -3.12888 D77 -3.13947 -0.00001 -0.00050 0.00085 0.00035 -3.13912 D78 0.00249 -0.00001 -0.00036 0.00061 0.00024 0.00273 D79 0.00191 0.00000 0.00001 0.00023 0.00024 0.00215 D80 -3.13931 0.00001 0.00014 -0.00001 0.00013 -3.13918 D81 -0.00038 0.00001 0.00031 -0.00037 -0.00006 -0.00044 D82 -3.14100 -0.00000 0.00007 -0.00027 -0.00020 -3.14120 D83 3.13232 -0.00000 0.00041 -0.00058 -0.00017 3.13215 D84 -0.00830 -0.00001 0.00017 -0.00048 -0.00031 -0.00861 D85 0.00279 -0.00002 -0.00056 0.00019 -0.00037 0.00242 D86 -3.13282 -0.00001 -0.00052 0.00032 -0.00020 -3.13303 D87 3.13774 -0.00000 -0.00008 0.00002 -0.00006 3.13769 D88 0.00213 0.00000 -0.00005 0.00015 0.00010 0.00224 D89 -3.02810 -0.00001 0.00123 -0.00189 -0.00066 -3.02876 D90 0.11411 -0.00001 0.00138 -0.00202 -0.00064 0.11347 D91 0.12038 -0.00002 0.00074 -0.00172 -0.00098 0.11941 D92 -3.02059 -0.00002 0.00089 -0.00185 -0.00096 -3.02155 D93 3.14135 0.00000 0.00015 -0.00012 0.00003 3.14137 D94 0.00150 -0.00000 -0.00027 0.00046 0.00019 0.00170 D95 -0.00062 0.00000 0.00002 0.00012 0.00014 -0.00048 D96 -3.14046 -0.00000 -0.00040 0.00070 0.00030 -3.14016 D97 3.14112 -0.00001 -0.00031 0.00020 -0.00011 3.14101 D98 -0.00223 -0.00000 0.00011 -0.00039 -0.00028 -0.00251 D99 -0.00143 -0.00000 -0.00007 0.00010 0.00003 -0.00140 D100 3.13840 0.00000 0.00035 -0.00049 -0.00014 3.13826 D101 -3.13547 0.00000 0.00018 -0.00014 0.00004 -3.13543 D102 0.01501 0.00000 0.00025 -0.00008 0.00017 0.01519 D103 0.00551 0.00000 0.00003 -0.00001 0.00002 0.00553 D104 -3.12719 0.00000 0.00011 0.00005 0.00015 -3.12704 D105 3.13653 -0.00000 -0.00017 0.00006 -0.00011 3.13642 D106 -0.00312 -0.00000 -0.00019 0.00006 -0.00013 -0.00325 D107 -0.00447 -0.00000 -0.00002 -0.00006 -0.00009 -0.00456 D108 3.13907 -0.00000 -0.00004 -0.00007 -0.00011 3.13896 D109 -0.00280 0.00000 -0.00001 0.00006 0.00005 -0.00275 D110 -3.14010 0.00000 -0.00001 0.00007 0.00006 -3.14004 D111 3.13003 -0.00000 -0.00008 0.00000 -0.00008 3.12996 D112 -0.00727 -0.00000 -0.00008 0.00002 -0.00006 -0.00733 D113 0.00074 0.00000 -0.00001 0.00009 0.00007 0.00082 D114 -3.13956 -0.00000 0.00004 -0.00005 -0.00001 -3.13957 D115 3.14036 0.00000 0.00000 0.00009 0.00009 3.14045 D116 0.00005 0.00000 0.00006 -0.00005 0.00001 0.00006 D117 -0.00102 -0.00000 -0.00003 -0.00003 -0.00007 -0.00109 D118 -3.14081 -0.00000 -0.00009 0.00008 -0.00001 -3.14082 D119 3.13631 -0.00000 -0.00003 -0.00005 -0.00008 3.13623 D120 -0.00348 -0.00000 -0.00008 0.00006 -0.00002 -0.00350 D121 0.00204 -0.00000 0.00004 -0.00004 0.00000 0.00205 D122 -3.14136 -0.00000 0.00010 -0.00015 -0.00005 -3.14141 D123 -3.14083 0.00000 -0.00001 0.00010 0.00009 -3.14074 D124 -0.00104 0.00000 0.00005 -0.00002 0.00003 -0.00101 Item Value Threshold Converged? Maximum Force 0.000195 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.043072 0.000006 NO RMS Displacement 0.009688 0.000004 NO Predicted change in Energy=-4.119129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744792 -1.721407 2.575144 2 9 0 -3.566894 -1.078327 1.750992 3 9 0 -7.000207 -1.086722 -1.422833 4 8 0 -0.858632 0.261631 -1.262244 5 7 0 -2.108137 2.033396 0.713753 6 7 0 1.542872 -1.031182 0.242213 7 7 0 -1.797384 2.732306 -0.397486 8 7 0 -3.491801 3.729310 0.705415 9 7 0 8.622639 0.981045 -1.672070 10 6 0 -1.548139 -0.219423 -0.139583 11 6 0 -0.888895 -1.574041 0.265872 12 6 0 -1.412696 0.800374 1.014052 13 6 0 -3.026364 -0.455776 -0.471344 14 6 0 -0.804599 -2.525026 -0.928994 15 6 0 0.473523 -1.397446 0.878223 16 6 0 -3.962770 -0.870905 0.475122 17 6 0 -3.502091 -0.266835 -1.770279 18 6 0 2.643376 -0.977828 1.066132 19 6 0 -5.299318 -1.089543 0.187843 20 6 0 -4.834803 -0.473873 -2.110028 21 6 0 -3.120871 2.638481 1.353400 22 6 0 2.396456 -1.319301 2.372603 23 6 0 -5.713460 -0.882075 -1.119190 24 6 0 3.935676 -0.568245 0.498814 25 6 0 -2.657231 3.737154 -0.358305 26 6 0 5.121144 -0.619552 1.245766 27 6 0 3.991200 -0.111847 -0.825392 28 6 0 6.326588 -0.221711 0.692966 29 6 0 5.192220 0.287601 -1.388824 30 6 0 6.369422 0.236205 -0.631274 31 6 0 7.611824 0.646847 -1.205806 32 1 0 -1.536877 -2.015315 1.030090 33 1 0 -0.352168 1.025108 1.154773 34 1 0 -1.824030 0.407308 1.943915 35 1 0 -0.142848 -2.110843 -1.690965 36 1 0 -1.793796 -2.682155 -1.366720 37 1 0 -0.409837 -3.493361 -0.610649 38 1 0 -1.035763 1.219803 -1.322473 39 1 0 -2.790142 0.044233 -2.526540 40 1 0 -5.989972 -1.409959 0.958555 41 1 0 -5.192874 -0.324328 -3.122265 42 1 0 -3.543042 2.258843 2.273574 43 1 0 3.079893 -1.350399 3.209019 44 1 0 -2.672597 4.500030 -1.124441 45 1 0 5.108976 -0.981486 2.268716 46 1 0 3.073754 -0.075214 -1.402289 47 1 0 7.239229 -0.266071 1.277649 48 1 0 5.226251 0.641342 -2.413833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436600 0.000000 3 F 8.739088 4.675561 0.000000 4 O 4.607489 4.267290 6.289895 0.000000 5 N 5.069766 3.589799 6.183243 2.933424 0.000000 6 N 2.560450 5.328071 8.704002 3.114800 4.789974 7 N 5.927457 4.718904 6.534958 2.780881 1.349035 8 N 7.152267 4.920594 6.327125 4.778081 2.188772 9 N 9.348933 12.827436 15.761063 9.517354 11.043059 10 C 3.857879 2.896094 5.667802 1.402570 2.473252 11 C 2.832558 3.102095 6.359036 2.388671 3.834156 12 C 3.667580 2.951807 6.381208 2.403904 1.447122 13 C 5.010441 2.370342 4.134593 2.416455 2.905783 14 C 3.914766 4.111635 6.379511 2.807033 5.017673 15 C 1.748736 4.145906 7.826113 3.018074 4.296823 16 C 5.224421 1.351882 3.588153 3.733196 3.454211 17 C 6.247759 3.614148 3.609674 2.743219 3.661227 18 C 2.536661 6.248728 9.960196 4.384252 5.636357 19 C 6.529144 2.333421 2.342501 4.862932 4.495883 20 C 7.391823 4.108580 2.353039 4.131541 4.657772 21 C 5.953540 3.764529 6.052591 4.196276 1.341978 22 C 1.711931 6.000502 10.136898 5.129041 5.855230 23 C 7.487429 3.589458 1.337833 4.989777 4.985780 24 C 3.977771 7.623430 11.115533 5.174496 6.583494 25 C 7.069284 5.335305 6.577571 4.016382 2.086530 26 C 4.704656 8.714800 12.420420 6.544030 7.719046 27 C 4.969255 8.043422 11.050717 4.883770 6.646273 28 C 6.078497 9.986702 13.521402 7.462162 8.731009 29 C 6.287191 9.404589 12.269686 6.052232 7.795116 30 C 6.763861 10.302114 13.458219 7.255586 8.769720 31 C 8.189037 11.691134 14.716107 8.479399 10.004242 32 H 2.771206 2.349174 6.060289 3.301408 4.101032 33 H 3.280872 3.887722 7.436417 2.584836 2.072334 34 H 3.395397 2.298240 6.352947 3.351518 2.058684 35 H 4.374842 4.963593 6.938594 2.514912 5.178778 36 H 4.785995 3.928902 5.445665 3.090522 5.163681 37 H 3.823907 4.623500 7.062898 3.837442 5.931552 38 H 5.197356 4.597196 6.395680 0.976266 2.440930 39 H 6.452939 4.490074 4.496874 2.318714 3.862823 40 H 6.933066 2.570845 2.606927 5.835821 5.194734 41 H 8.346746 5.192394 2.595335 4.752754 5.457976 42 H 5.858230 3.377922 6.066978 4.867948 2.131390 43 H 2.447885 6.810261 11.096486 6.172748 6.677730 44 H 8.004483 6.339239 7.073122 4.612319 3.127596 45 H 4.437058 8.691843 12.659815 7.044528 7.974593 46 H 4.894281 7.419409 10.124636 3.949271 5.981292 47 H 6.780797 10.846940 14.516460 8.503228 9.642550 48 H 7.110270 9.880407 12.387678 6.204526 8.094001 6 7 8 9 10 6 N 0.000000 7 N 5.072511 0.000000 8 N 6.944406 2.254209 0.000000 9 N 7.605041 10.642762 12.647730 0.000000 10 C 3.218551 2.973440 4.481555 10.355404 0.000000 11 C 2.491735 4.450846 5.924007 10.037598 1.560124 12 C 3.561701 2.423384 3.605080 10.390181 1.545705 13 C 4.660275 3.417560 4.372224 11.798537 1.533321 14 C 3.018926 5.376585 7.000648 10.085510 2.547906 15 C 1.296983 4.882551 6.483617 8.863933 2.551624 16 C 5.512896 4.293422 4.629992 12.900879 2.575409 17 C 5.485071 3.712874 4.700887 12.189173 2.545455 18 C 1.375791 5.968889 7.741297 6.861962 4.426933 19 C 6.842654 5.216577 5.172653 14.197447 3.864668 20 C 6.820437 4.736908 5.234225 13.542945 3.840515 21 C 6.037521 2.196820 1.321885 12.239714 3.587492 22 C 2.313046 6.455789 7.933446 7.772794 4.804232 23 C 7.384443 5.377756 5.434135 14.467226 4.329969 24 C 2.450646 6.675700 8.583652 5.392649 5.531858 25 C 6.382673 1.323099 1.352062 11.685786 4.114903 26 C 3.739063 7.861378 9.663716 4.830750 6.823389 27 C 2.824761 6.463747 8.549455 4.833374 5.582669 28 C 4.872614 8.712877 10.583548 3.508827 7.918616 29 C 4.209182 7.470870 9.573057 3.511249 6.873872 30 C 5.066047 8.542944 10.546669 2.591338 7.945888 31 C 6.461016 9.671387 11.680961 1.162256 9.262407 32 H 3.327780 4.964448 6.076830 10.931405 2.143243 33 H 2.941474 2.722625 4.167965 9.409578 2.157444 34 H 4.037458 3.299771 3.918041 11.069662 2.193142 35 H 2.782893 5.278890 7.146014 9.294832 2.821187 36 H 4.055580 5.500529 6.948658 11.046013 2.762473 37 H 3.256190 6.381979 7.962255 10.135707 3.498043 38 H 3.763580 1.929595 4.054884 9.667676 1.932131 39 H 5.253334 3.569899 4.951530 11.483001 2.703636 40 H 7.576302 6.047727 5.719879 15.038800 4.727913 41 H 7.562382 5.319473 5.828959 13.952615 4.710784 42 H 6.388834 3.225841 2.150354 12.853197 3.993090 43 H 3.356527 7.311853 8.675174 7.744850 5.823309 44 H 7.087469 2.102215 2.147901 11.843374 4.950514 45 H 4.101985 8.282433 9.930200 5.632686 7.120241 46 H 2.441693 5.711373 7.875490 5.654962 4.793446 47 H 5.840035 9.667302 11.464970 3.488548 8.901043 48 H 4.839339 7.600608 9.760620 3.493002 7.197604 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522454 2.527496 0.000000 14 C 1.529439 3.899166 3.070420 0.000000 15 C 1.504108 2.899428 3.867464 2.484163 0.000000 16 C 3.160204 3.096206 1.394628 3.831671 4.485580 17 C 3.561389 3.641017 1.396155 3.617133 4.909007 18 C 3.670535 4.429045 5.897654 4.273509 2.218029 19 C 4.437641 4.400026 2.450001 4.848756 5.822123 20 C 4.735553 4.805662 2.440505 4.673823 6.161246 21 C 4.889762 2.532125 3.593473 6.102151 5.425326 22 C 3.911105 4.565997 6.183905 4.754058 2.436586 23 C 5.066916 5.087035 2.796770 5.179998 6.521811 24 C 4.933799 5.544697 7.030210 5.323329 3.580227 25 C 5.632531 3.472306 4.210665 6.555367 6.139604 26 C 6.163750 6.690363 8.328096 6.593545 4.726584 27 C 5.210010 5.780813 7.034902 5.369717 4.114502 28 C 7.353530 7.813084 9.428049 7.667453 5.972859 29 C 6.571430 7.047103 8.302981 6.639589 5.499544 30 C 7.534257 7.974129 9.422590 7.692828 6.301509 31 C 8.908446 9.294800 10.720366 8.998532 7.712175 32 H 1.094821 2.818471 2.627744 2.152684 2.108680 33 H 2.798892 1.093173 3.462455 4.141284 2.574298 34 H 2.759719 1.090111 2.832666 4.229826 3.109917 35 H 2.161933 4.171908 3.541382 1.090899 2.736709 36 H 2.170741 4.235719 2.697718 1.093072 3.439619 37 H 2.163694 4.699100 4.011551 1.093093 2.718442 38 H 3.217138 2.403612 2.737604 3.772533 3.737780 39 H 3.745813 3.873615 2.128295 3.618788 4.931770 40 H 5.150507 5.083316 3.426084 5.629771 6.464006 41 H 5.618317 5.715226 3.426139 5.376846 7.018799 42 H 5.076058 2.872612 3.894956 6.375023 5.607873 43 H 4.946050 5.443075 7.185527 5.795876 3.496854 44 H 6.481428 4.455105 5.011158 7.271797 6.977747 45 H 6.351139 6.876148 8.600468 6.897697 4.857357 46 H 4.553222 5.170454 6.182469 4.611638 3.702733 47 H 8.294630 8.721387 10.415246 8.641488 6.871268 48 H 7.034469 7.473373 8.548835 6.971498 6.130474 16 17 18 19 20 16 C 0.000000 17 C 2.370433 0.000000 18 C 6.633392 6.805697 0.000000 19 C 1.384447 2.782285 7.991887 0.000000 20 C 2.757005 1.390832 8.140340 2.423847 0.000000 21 C 3.714291 4.282938 6.810783 4.472395 4.961818 22 C 6.651409 7.284505 1.372749 8.003181 8.549844 23 C 2.367884 2.385914 8.638374 1.386684 1.385794 24 C 7.904277 7.782031 1.469573 9.254921 9.150752 25 C 4.861404 4.328901 7.235780 5.529548 5.054018 26 C 9.120009 9.142271 2.509973 10.484566 10.507305 27 C 8.095255 7.554221 2.478793 9.396609 8.926348 28 C 10.312119 10.132746 3.778494 11.669189 11.510735 29 C 9.414365 8.720318 3.758287 10.698353 10.081724 30 C 10.450071 9.949731 4.270653 11.772342 11.323673 31 C 11.794079 11.165686 5.699714 13.101713 12.529651 32 H 2.739091 3.842046 4.307226 3.965148 4.807567 33 H 4.134396 4.488548 3.604566 5.466351 5.744552 34 H 2.892298 4.131053 4.758868 4.171568 5.125982 35 H 4.563023 3.832906 4.080239 5.582307 4.986956 36 H 3.373048 2.985783 5.339663 4.152320 3.831023 37 H 4.547472 4.617060 4.296698 5.506628 5.562892 38 H 4.021166 2.914343 4.906229 5.078585 4.233377 39 H 3.350001 1.084235 6.593559 3.866430 2.150012 40 H 2.152635 3.865594 8.644826 1.083359 3.409820 41 H 3.840976 2.165622 8.909352 3.399073 1.084068 42 H 3.633995 4.767963 7.085600 4.318155 5.324692 43 H 7.569888 8.324064 2.218405 8.911045 9.576167 44 H 5.750660 4.881411 7.941355 6.313880 5.512370 45 H 9.248014 9.538065 2.743247 10.614814 10.877031 46 H 7.326013 6.588920 2.663276 8.582873 7.950163 47 H 11.246984 11.165385 4.655448 12.612729 12.542001 48 H 9.750439 8.799029 4.626349 10.979630 10.127231 21 22 23 24 25 21 C 0.000000 22 C 6.866128 0.000000 23 C 5.022901 8.840505 0.000000 24 C 7.797965 2.538575 9.788884 0.000000 25 C 2.086140 7.652800 5.590774 7.920702 0.000000 26 C 8.863249 3.030402 11.092817 1.402107 9.058535 27 C 7.930510 3.772045 9.739610 1.401751 7.696403 28 C 9.892995 4.412689 12.193553 2.423684 9.873539 29 C 9.063879 4.954468 10.971540 2.423748 8.635697 30 C 9.988769 5.217981 12.144325 2.801314 9.685639 31 C 11.211908 6.623504 13.412989 4.230395 10.757404 32 H 4.926600 4.214010 4.831924 5.685516 6.022768 33 H 3.210629 3.812387 6.127945 4.621110 3.867547 34 H 2.647384 4.580115 5.115935 6.017826 4.133077 35 H 6.379095 4.856664 5.733107 4.879457 6.503628 36 H 6.121221 5.779111 4.320338 6.385584 6.555147 37 H 6.986178 4.636983 5.933451 5.354503 7.575936 38 H 3.677039 5.646306 5.132257 5.588328 3.145765 39 H 4.679042 7.263720 3.374087 7.400305 4.284457 40 H 4.977701 8.505289 2.161515 9.971877 6.271687 41 H 5.753521 9.422392 2.143455 9.823550 5.528526 42 H 1.081238 6.934736 5.107536 8.189836 3.145927 43 H 7.602892 1.080576 9.812022 2.947768 8.457162 44 H 3.131454 8.472852 6.181741 8.484788 1.081286 45 H 9.037275 2.735448 11.340763 2.163320 9.459427 46 H 7.302831 4.031909 8.828720 2.144804 6.961913 47 H 10.759825 5.075496 13.186980 3.407544 10.800096 48 H 9.373102 5.895916 11.120889 3.407668 8.715419 26 27 28 29 30 26 C 0.000000 27 C 2.413345 0.000000 28 C 1.384543 2.787744 0.000000 29 C 2.787300 1.385446 2.424879 0.000000 30 C 2.411181 2.411381 1.401832 1.400831 0.000000 31 C 3.717184 3.718769 2.451848 2.452965 1.429083 32 H 6.806167 6.133974 8.072469 7.512344 8.386836 33 H 5.715797 4.906992 6.809817 6.144431 6.999435 34 H 7.055303 6.461849 8.270013 7.768477 8.590315 35 H 6.209505 4.672853 7.148815 5.857198 7.002945 36 H 7.674361 6.353401 8.731365 7.591071 8.700335 37 H 6.503600 5.554267 7.601483 6.803255 7.737470 38 H 6.920014 5.224054 7.768151 6.297712 7.502132 39 H 8.789730 6.993202 9.672162 8.066705 9.355559 40 H 11.142897 10.222102 12.376596 11.551334 12.569488 41 H 11.204723 9.469319 12.135260 10.546537 11.840858 42 H 9.187474 8.484608 10.298595 9.674903 10.525499 43 H 2.924929 4.317519 4.259752 5.318376 5.299637 44 H 9.621351 8.109564 10.323911 8.925794 10.009071 45 H 1.085160 3.402822 2.131391 3.872352 3.388426 46 H 3.391210 1.084371 3.872013 2.149352 3.398952 47 H 2.147615 3.872500 1.084774 3.406887 2.157042 48 H 3.872152 2.148438 3.407022 1.084866 2.156036 31 32 33 34 35 31 C 0.000000 32 H 9.786984 0.000000 33 H 8.315082 3.265463 0.000000 34 H 9.950551 2.605117 1.780674 0.000000 35 H 8.244706 3.058853 4.239838 4.730730 0.000000 36 H 9.978669 2.501076 4.709566 4.528355 1.776841 37 H 9.046689 2.479287 4.851454 4.872469 1.774746 38 H 8.667332 4.031334 2.577200 3.456994 3.467894 39 H 10.502779 4.296746 4.523041 4.588046 3.514357 40 H 13.925651 4.494623 6.144338 4.650642 6.457558 41 H 12.983693 5.785136 6.598975 6.127853 5.544639 42 H 11.795577 4.882558 3.599374 2.547913 6.809776 43 H 6.634611 5.148243 4.652097 5.360828 5.913897 44 H 10.982848 6.955687 4.759652 5.185099 7.101002 45 H 4.581268 6.838885 5.923797 7.078192 6.673543 46 H 4.599354 5.562228 4.414319 5.951319 3.817545 47 H 2.672040 8.952160 7.701399 9.112629 8.167675 48 H 2.674007 8.041040 6.633324 8.291635 6.076536 36 37 38 39 40 36 H 0.000000 37 H 1.773426 0.000000 38 H 3.975154 4.807535 0.000000 39 H 3.125873 4.674512 2.430964 0.000000 40 H 4.963192 6.159616 6.054992 4.949694 0.000000 41 H 4.493886 6.263260 4.785933 2.502768 4.297331 42 H 6.381619 7.157064 4.505287 5.339705 4.601830 43 H 6.816436 5.600033 6.639201 8.324599 9.345084 44 H 7.239805 8.323363 3.671285 4.672668 7.090262 45 H 7.984794 6.712493 7.449841 9.297453 11.184219 46 H 5.521816 4.944273 4.309474 5.971891 9.460775 47 H 9.717289 8.514064 8.800225 10.731096 13.282397 48 H 7.837292 7.218915 6.382672 8.039391 11.890522 41 42 43 44 45 41 H 0.000000 42 H 6.205626 0.000000 43 H 10.467887 7.600326 0.000000 44 H 5.798063 4.162583 9.278876 0.000000 45 H 11.645713 9.238894 2.266593 10.105117 0.000000 46 H 8.447337 7.920971 4.784380 7.350551 4.294151 47 H 13.187866 11.118652 4.712328 11.257444 2.456015 48 H 10.487734 10.074155 6.339586 8.885033 4.957175 46 47 48 46 H 0.000000 47 H 4.956781 0.000000 48 H 2.483932 4.301455 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2756564 0.0627772 0.0597935 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8680461727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000665 0.000063 -0.001238 Rot= 1.000000 -0.000053 0.000011 -0.000030 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3575 3030. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3493 3068. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250781 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005889 0.000011153 -0.000040210 2 9 0.000008195 -0.000003796 0.000002672 3 9 0.000029695 0.000011997 0.000012337 4 8 0.000034595 0.000027138 -0.000000054 5 7 -0.000024090 -0.000052956 0.000056989 6 7 -0.000027133 -0.000045847 0.000050309 7 7 -0.000149275 0.000052010 -0.000016281 8 7 0.000160773 -0.000119321 -0.000051870 9 7 -0.000017514 -0.000008066 0.000012456 10 6 0.000001718 0.000025811 -0.000001794 11 6 -0.000009562 -0.000020964 -0.000005802 12 6 0.000040896 0.000002245 0.000053160 13 6 -0.000031563 0.000016716 -0.000000979 14 6 -0.000004582 -0.000061581 -0.000042667 15 6 -0.000039690 0.000064702 0.000018278 16 6 -0.000020993 -0.000011041 0.000018997 17 6 -0.000015440 0.000019727 -0.000013583 18 6 -0.000018037 0.000007905 0.000031648 19 6 0.000037026 0.000009503 0.000024846 20 6 -0.000000759 -0.000007073 0.000011447 21 6 -0.000032558 -0.000109097 0.000149427 22 6 0.000048076 0.000000014 0.000001988 23 6 -0.000038697 -0.000013163 -0.000044022 24 6 0.000033097 -0.000021886 0.000031430 25 6 0.000041750 0.000195590 -0.000154147 26 6 0.000031726 0.000018365 -0.000006227 27 6 0.000017329 0.000024507 -0.000086065 28 6 -0.000048698 -0.000027017 0.000043910 29 6 -0.000021747 -0.000012324 0.000024271 30 6 0.000011778 0.000012911 -0.000036459 31 6 0.000004421 0.000011203 -0.000012722 32 1 -0.000003419 -0.000004934 0.000009316 33 1 0.000008918 0.000001143 0.000016009 34 1 -0.000016452 -0.000009071 -0.000013271 35 1 0.000004244 0.000004822 0.000004068 36 1 0.000024803 -0.000013916 0.000000499 37 1 0.000000125 0.000001986 -0.000012560 38 1 -0.000026855 0.000016723 -0.000046499 39 1 0.000006341 0.000010244 0.000008912 40 1 -0.000006099 -0.000003205 0.000000853 41 1 -0.000004942 0.000001192 -0.000006310 42 1 -0.000012034 -0.000013562 0.000013667 43 1 0.000018422 -0.000008986 0.000001621 44 1 0.000003175 0.000010147 -0.000021489 45 1 -0.000000182 0.000000761 0.000013878 46 1 0.000005392 0.000004217 0.000006448 47 1 0.000006961 -0.000001609 0.000009024 48 1 -0.000003246 0.000006684 -0.000015446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195590 RMS 0.000041064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193336 RMS 0.000030676 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= -2.66D-06 DEPred=-4.12D-06 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 4.2426D-01 7.9209D-02 Trust test= 6.46D-01 RLast= 2.64D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00364 0.00425 0.00677 0.00712 0.00841 Eigenvalues --- 0.00966 0.01159 0.01278 0.01483 0.01689 Eigenvalues --- 0.01697 0.01700 0.01717 0.01794 0.01837 Eigenvalues --- 0.01984 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02172 0.02181 0.02182 0.02184 0.02193 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02271 0.02282 0.02362 0.02459 0.02504 Eigenvalues --- 0.02556 0.02572 0.02795 0.03865 0.04808 Eigenvalues --- 0.04896 0.05262 0.05530 0.05619 0.05697 Eigenvalues --- 0.05850 0.06619 0.07493 0.09241 0.12764 Eigenvalues --- 0.13991 0.15900 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16028 0.16210 0.16866 Eigenvalues --- 0.17396 0.18899 0.19243 0.21780 0.22207 Eigenvalues --- 0.22474 0.22832 0.23306 0.23629 0.23695 Eigenvalues --- 0.24255 0.24540 0.24548 0.24841 0.24981 Eigenvalues --- 0.24999 0.25000 0.25000 0.25106 0.26036 Eigenvalues --- 0.26364 0.27479 0.29022 0.29483 0.29526 Eigenvalues --- 0.30215 0.31629 0.32885 0.33262 0.34336 Eigenvalues --- 0.34442 0.34457 0.34513 0.34750 0.35037 Eigenvalues --- 0.35305 0.35397 0.35408 0.35461 0.35489 Eigenvalues --- 0.35517 0.35605 0.35810 0.35828 0.35915 Eigenvalues --- 0.36116 0.39584 0.41027 0.41675 0.42379 Eigenvalues --- 0.42888 0.43090 0.44768 0.45340 0.46049 Eigenvalues --- 0.46701 0.46740 0.47299 0.47510 0.47631 Eigenvalues --- 0.47853 0.48131 0.48376 0.49303 0.52055 Eigenvalues --- 0.52841 0.53602 0.55398 0.56787 0.60440 Eigenvalues --- 0.62660 0.64916 1.26284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.73783049D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03086 0.28113 -0.07346 -0.15531 -0.04585 RFO-DIIS coefs: -0.03737 Iteration 1 RMS(Cart)= 0.00431955 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30463 -0.00001 -0.00025 0.00012 -0.00013 3.30451 R2 3.23508 0.00003 -0.00014 0.00027 0.00012 3.23520 R3 2.55469 0.00001 -0.00015 0.00015 0.00000 2.55469 R4 2.52814 -0.00003 0.00023 -0.00028 -0.00004 2.52810 R5 2.65047 0.00006 0.00007 0.00004 0.00010 2.65058 R6 1.84488 0.00002 0.00000 0.00005 0.00005 1.84493 R7 2.54931 0.00015 -0.00017 0.00033 0.00017 2.54947 R8 2.73466 -0.00002 0.00014 -0.00009 0.00005 2.73471 R9 2.53597 -0.00006 -0.00006 -0.00002 -0.00008 2.53589 R10 2.45094 -0.00003 0.00014 -0.00020 -0.00006 2.45088 R11 2.59987 0.00003 -0.00009 0.00003 -0.00006 2.59980 R12 2.50029 -0.00004 0.00003 -0.00005 -0.00002 2.50027 R13 2.49800 0.00007 0.00003 0.00001 0.00004 2.49804 R14 2.55503 0.00002 -0.00002 -0.00006 -0.00008 2.55495 R15 2.19635 -0.00002 0.00002 -0.00006 -0.00004 2.19630 R16 2.94821 0.00006 -0.00051 0.00057 0.00006 2.94827 R17 2.92096 -0.00001 -0.00013 0.00007 -0.00006 2.92090 R18 2.89756 0.00003 -0.00003 -0.00005 -0.00008 2.89748 R19 2.89022 0.00008 -0.00008 0.00018 0.00010 2.89032 R20 2.84235 0.00002 -0.00006 0.00010 0.00004 2.84240 R21 2.06891 0.00001 0.00002 0.00007 0.00009 2.06900 R22 2.06580 0.00001 0.00002 0.00001 0.00003 2.06583 R23 2.06001 -0.00000 -0.00001 0.00006 0.00005 2.06007 R24 2.63546 0.00001 0.00010 -0.00012 -0.00002 2.63544 R25 2.63835 0.00001 -0.00009 0.00000 -0.00009 2.63826 R26 2.06150 0.00000 0.00003 -0.00006 -0.00003 2.06147 R27 2.06561 -0.00002 0.00000 -0.00000 -0.00000 2.06561 R28 2.06565 -0.00000 0.00002 -0.00001 0.00001 2.06566 R29 2.61623 -0.00002 0.00006 -0.00009 -0.00002 2.61620 R30 2.62829 0.00001 0.00007 -0.00002 0.00005 2.62834 R31 2.04891 0.00000 -0.00000 0.00001 0.00001 2.04892 R32 2.59412 -0.00003 0.00008 -0.00008 -0.00000 2.59411 R33 2.77709 0.00002 -0.00005 0.00008 0.00002 2.77711 R34 2.62045 0.00003 -0.00009 0.00011 0.00002 2.62048 R35 2.04725 0.00001 -0.00002 0.00001 -0.00001 2.04724 R36 2.61877 -0.00000 -0.00008 0.00003 -0.00004 2.61873 R37 2.04859 0.00001 -0.00004 0.00002 -0.00001 2.04858 R38 2.04324 0.00002 -0.00004 0.00009 0.00006 2.04330 R39 2.04199 0.00001 -0.00003 0.00003 -0.00000 2.04199 R40 2.64960 0.00000 0.00003 -0.00009 -0.00006 2.64954 R41 2.64893 0.00006 -0.00016 0.00012 -0.00004 2.64889 R42 2.04333 0.00002 -0.00004 0.00009 0.00005 2.04338 R43 2.61641 -0.00004 0.00006 -0.00011 -0.00005 2.61636 R44 2.05065 0.00001 -0.00003 0.00009 0.00006 2.05071 R45 2.61811 -0.00003 0.00010 -0.00008 0.00001 2.61813 R46 2.04916 -0.00001 0.00002 -0.00000 0.00002 2.04919 R47 2.64908 0.00005 -0.00007 0.00006 -0.00001 2.64907 R48 2.04993 0.00001 -0.00003 0.00005 0.00002 2.04995 R49 2.64719 0.00000 -0.00003 -0.00003 -0.00006 2.64713 R50 2.05010 0.00002 -0.00005 0.00007 0.00002 2.05012 R51 2.70058 -0.00001 0.00004 0.00003 0.00007 2.70064 A1 1.56214 0.00004 -0.00002 0.00011 0.00009 1.56222 A2 1.87215 0.00004 -0.00047 0.00063 0.00016 1.87231 A3 2.09632 0.00004 -0.00004 0.00024 0.00020 2.09652 A4 1.91014 -0.00001 0.00011 -0.00021 -0.00010 1.91003 A5 2.27567 -0.00003 -0.00008 0.00001 -0.00007 2.27559 A6 1.95713 0.00004 -0.00020 0.00034 0.00013 1.95727 A7 1.79197 0.00011 -0.00042 0.00080 0.00038 1.79234 A8 1.78978 0.00019 -0.00061 0.00113 0.00053 1.79031 A9 1.87349 0.00003 -0.00035 0.00055 0.00020 1.87369 A10 1.90502 0.00001 -0.00031 0.00039 0.00008 1.90511 A11 1.93223 -0.00001 0.00004 0.00012 0.00015 1.93239 A12 1.91969 -0.00006 -0.00001 -0.00013 -0.00013 1.91956 A13 1.90685 0.00003 0.00038 -0.00046 -0.00008 1.90677 A14 1.92587 0.00000 0.00023 -0.00044 -0.00022 1.92565 A15 1.93921 0.00007 0.00010 0.00004 0.00014 1.93935 A16 1.96775 -0.00005 -0.00023 0.00016 -0.00007 1.96768 A17 1.85592 -0.00002 0.00012 -0.00011 0.00001 1.85593 A18 1.91892 -0.00000 -0.00003 0.00012 0.00008 1.91901 A19 1.90428 -0.00001 0.00000 0.00004 0.00005 1.90433 A20 1.87470 -0.00000 0.00004 -0.00026 -0.00022 1.87448 A21 1.94460 -0.00001 -0.00017 0.00025 0.00008 1.94468 A22 1.89417 0.00001 0.00002 0.00014 0.00016 1.89433 A23 1.87853 -0.00000 0.00001 -0.00014 -0.00012 1.87841 A24 1.89306 -0.00000 0.00007 -0.00015 -0.00008 1.89299 A25 1.94516 -0.00000 0.00015 -0.00026 -0.00010 1.94505 A26 1.90751 0.00000 -0.00008 0.00016 0.00008 1.90759 A27 2.14880 -0.00004 0.00003 -0.00026 -0.00024 2.14857 A28 2.10475 0.00003 -0.00003 0.00017 0.00014 2.10489 A29 2.02962 0.00001 -0.00000 0.00010 0.00009 2.02971 A30 1.92095 -0.00002 0.00023 -0.00045 -0.00022 1.92073 A31 1.93088 0.00003 -0.00002 0.00012 0.00010 1.93098 A32 1.92112 0.00001 -0.00004 0.00011 0.00008 1.92120 A33 1.90057 -0.00000 -0.00007 0.00010 0.00003 1.90061 A34 1.89725 -0.00000 -0.00009 0.00010 0.00001 1.89726 A35 1.89242 -0.00002 -0.00002 0.00002 0.00000 1.89242 A36 1.98260 -0.00005 0.00016 -0.00026 -0.00010 1.98250 A37 2.11042 0.00002 -0.00019 0.00029 0.00010 2.11052 A38 2.18994 0.00003 0.00004 -0.00004 -0.00000 2.18993 A39 2.08236 -0.00000 0.00008 -0.00016 -0.00008 2.08228 A40 2.04239 0.00001 -0.00004 0.00019 0.00015 2.04254 A41 2.15843 -0.00001 -0.00004 -0.00003 -0.00006 2.15837 A42 2.13368 -0.00001 0.00003 -0.00009 -0.00005 2.13362 A43 2.05332 -0.00001 0.00024 -0.00029 -0.00006 2.05327 A44 2.09615 0.00001 -0.00027 0.00038 0.00011 2.09626 A45 2.00031 0.00000 0.00006 -0.00007 -0.00001 2.00030 A46 2.07491 0.00001 -0.00005 -0.00003 -0.00008 2.07483 A47 2.20795 -0.00001 -0.00002 0.00011 0.00009 2.20804 A48 2.04911 0.00000 -0.00004 0.00006 0.00002 2.04913 A49 2.11127 0.00000 -0.00003 0.00004 0.00002 2.11129 A50 2.12281 -0.00001 0.00007 -0.00010 -0.00004 2.12277 A51 2.06774 -0.00000 -0.00007 0.00008 0.00001 2.06775 A52 2.12240 0.00000 -0.00009 0.00010 0.00001 2.12241 A53 2.09304 -0.00000 0.00016 -0.00018 -0.00002 2.09302 A54 1.92857 -0.00011 0.00029 -0.00054 -0.00025 1.92832 A55 2.14359 0.00006 0.00000 0.00022 0.00022 2.14381 A56 2.21100 0.00006 -0.00030 0.00033 0.00003 2.21103 A57 1.92257 -0.00004 0.00000 -0.00011 -0.00011 1.92246 A58 2.10816 0.00003 -0.00014 0.00024 0.00010 2.10825 A59 2.25244 0.00001 0.00014 -0.00013 0.00001 2.25245 A60 2.06951 -0.00000 -0.00006 0.00003 -0.00003 2.06948 A61 2.08589 0.00000 -0.00004 0.00009 0.00004 2.08593 A62 2.12779 0.00000 0.00011 -0.00012 -0.00001 2.12778 A63 2.12662 -0.00002 0.00009 0.00000 0.00010 2.12672 A64 2.08319 0.00001 -0.00001 -0.00007 -0.00007 2.08312 A65 2.07338 0.00001 -0.00008 0.00006 -0.00002 2.07335 A66 2.00428 -0.00018 0.00062 -0.00117 -0.00055 2.00372 A67 2.12243 0.00008 -0.00028 0.00055 0.00027 2.12270 A68 2.15647 0.00010 -0.00034 0.00062 0.00028 2.15675 A69 2.10936 -0.00001 0.00005 -0.00004 0.00001 2.10937 A70 2.10008 0.00001 0.00003 -0.00005 -0.00002 2.10007 A71 2.07371 0.00000 -0.00008 0.00009 0.00001 2.07372 A72 2.10877 -0.00001 0.00009 -0.00012 -0.00004 2.10873 A73 2.07153 0.00000 0.00009 -0.00017 -0.00007 2.07145 A74 2.10289 0.00001 -0.00018 0.00029 0.00011 2.10300 A75 2.09166 0.00000 -0.00001 0.00009 0.00008 2.09175 A76 2.10080 -0.00001 -0.00004 0.00007 0.00003 2.10083 A77 2.09071 0.00000 0.00005 -0.00016 -0.00011 2.09060 A78 2.09207 -0.00000 -0.00003 0.00013 0.00010 2.09218 A79 2.10069 -0.00000 -0.00004 0.00002 -0.00001 2.10068 A80 2.09042 0.00001 0.00007 -0.00016 -0.00009 2.09032 A81 2.09112 0.00001 -0.00001 -0.00013 -0.00014 2.09098 A82 2.09463 0.00000 0.00003 0.00004 0.00007 2.09470 A83 2.09743 -0.00001 -0.00003 0.00009 0.00007 2.09750 A84 3.14074 -0.00001 -0.00002 -0.00040 -0.00042 3.14033 A85 3.14109 0.00000 -0.00001 0.00017 0.00016 3.14126 D1 0.00633 0.00000 0.00001 0.00007 0.00008 0.00641 D2 3.12635 -0.00001 0.00033 -0.00056 -0.00023 3.12612 D3 -0.00467 0.00000 -0.00016 0.00027 0.00011 -0.00456 D4 3.13137 0.00001 -0.00015 0.00038 0.00024 3.13160 D5 -2.79207 0.00000 -0.00052 -0.00128 -0.00180 -2.79387 D6 -0.71197 -0.00004 -0.00090 -0.00090 -0.00180 -0.71377 D7 1.41122 -0.00004 -0.00080 -0.00112 -0.00192 1.40930 D8 3.09878 0.00003 0.00020 0.00072 0.00093 3.09971 D9 0.00166 0.00003 0.00043 0.00004 0.00046 0.00212 D10 -0.99872 0.00001 0.00157 -0.00004 0.00153 -0.99719 D11 1.08447 0.00001 0.00156 0.00002 0.00159 1.08606 D12 -3.13620 0.00002 0.00148 0.00021 0.00170 -3.13450 D13 2.08781 0.00001 0.00131 0.00081 0.00211 2.08992 D14 -2.11219 0.00002 0.00130 0.00087 0.00217 -2.11002 D15 -0.04967 0.00002 0.00122 0.00106 0.00228 -0.04740 D16 -0.00712 -0.00002 -0.00041 0.00007 -0.00034 -0.00746 D17 3.14156 -0.00001 -0.00011 -0.00003 -0.00014 3.14142 D18 -3.09820 -0.00003 -0.00016 -0.00072 -0.00088 -3.09908 D19 0.05048 -0.00001 0.00013 -0.00082 -0.00068 0.04980 D20 -0.00607 -0.00000 0.00015 -0.00040 -0.00024 -0.00631 D21 -3.12494 0.00001 -0.00019 0.00027 0.00008 -3.12486 D22 0.00238 0.00000 -0.00029 0.00063 0.00034 0.00272 D23 -3.13341 -0.00000 -0.00006 0.00001 -0.00005 -3.13346 D24 0.00433 -0.00002 -0.00032 -0.00013 -0.00045 0.00388 D25 3.14009 -0.00000 -0.00013 0.00011 -0.00002 3.14007 D26 0.00904 0.00001 0.00020 -0.00013 0.00007 0.00910 D27 -3.13999 -0.00001 -0.00011 -0.00003 -0.00014 -3.14013 D28 -0.00843 0.00001 0.00008 0.00017 0.00025 -0.00818 D29 3.13912 -0.00001 -0.00010 -0.00008 -0.00018 3.13893 D30 -0.91002 0.00001 0.00332 0.00021 0.00354 -0.90648 D31 1.25316 0.00003 0.00319 0.00051 0.00370 1.25687 D32 -2.98010 -0.00001 0.00319 0.00021 0.00340 -2.97670 D33 -2.98067 0.00001 0.00390 -0.00050 0.00339 -2.97728 D34 -0.81749 0.00003 0.00376 -0.00020 0.00356 -0.81393 D35 1.23243 -0.00001 0.00376 -0.00051 0.00325 1.23569 D36 1.18611 0.00003 0.00338 0.00042 0.00379 1.18990 D37 -2.93390 0.00005 0.00325 0.00072 0.00396 -2.92994 D38 -0.88397 0.00001 0.00325 0.00041 0.00366 -0.88032 D39 1.17152 0.00000 0.00010 -0.00005 0.00005 1.17157 D40 -0.91232 -0.00001 0.00014 -0.00028 -0.00014 -0.91247 D41 -3.01300 -0.00001 0.00010 -0.00022 -0.00013 -3.01312 D42 -3.06049 0.00001 -0.00051 0.00077 0.00027 -3.06023 D43 1.13884 0.00001 -0.00047 0.00054 0.00008 1.13892 D44 -0.96183 0.00000 -0.00050 0.00060 0.00009 -0.96173 D45 -0.95551 0.00001 0.00011 -0.00017 -0.00006 -0.95557 D46 -3.03936 0.00000 0.00015 -0.00040 -0.00025 -3.03961 D47 1.14315 -0.00000 0.00011 -0.00034 -0.00023 1.14292 D48 -3.08504 0.00000 -0.00145 0.00028 -0.00117 -3.08621 D49 0.06335 -0.00000 -0.00119 -0.00002 -0.00120 0.06215 D50 1.13850 -0.00004 -0.00128 -0.00018 -0.00146 1.13703 D51 -1.99630 -0.00005 -0.00102 -0.00048 -0.00149 -1.99779 D52 -0.97416 0.00001 -0.00166 0.00055 -0.00111 -0.97527 D53 2.17423 0.00001 -0.00140 0.00026 -0.00114 2.17309 D54 1.12429 -0.00001 -0.00058 0.00051 -0.00006 1.12422 D55 -0.97691 -0.00001 -0.00063 0.00060 -0.00003 -0.97693 D56 -3.06805 -0.00001 -0.00057 0.00043 -0.00014 -3.06820 D57 -1.06642 0.00000 -0.00034 0.00020 -0.00014 -1.06656 D58 3.11557 -0.00000 -0.00039 0.00029 -0.00010 3.11547 D59 1.02442 -0.00000 -0.00033 0.00011 -0.00022 1.02421 D60 -3.11817 0.00001 -0.00037 0.00043 0.00006 -3.11812 D61 1.06382 0.00001 -0.00042 0.00052 0.00010 1.06391 D62 -1.02733 0.00000 -0.00036 0.00034 -0.00002 -1.02735 D63 1.93245 -0.00004 -0.00073 -0.00030 -0.00103 1.93141 D64 -1.23342 -0.00005 -0.00036 -0.00102 -0.00138 -1.23479 D65 -2.17641 0.00002 -0.00079 -0.00005 -0.00084 -2.17724 D66 0.94092 0.00000 -0.00042 -0.00076 -0.00118 0.93974 D67 -0.10636 0.00001 -0.00078 -0.00009 -0.00087 -0.10722 D68 3.01096 -0.00001 -0.00041 -0.00080 -0.00121 3.00975 D69 0.00135 -0.00000 -0.00027 0.00017 -0.00010 0.00125 D70 -3.13991 -0.00000 0.00003 -0.00009 -0.00006 -3.13998 D71 3.13641 0.00000 -0.00052 0.00045 -0.00007 3.13634 D72 -0.00485 0.00000 -0.00022 0.00019 -0.00003 -0.00488 D73 3.13917 -0.00000 0.00007 -0.00012 -0.00005 3.13911 D74 0.00636 -0.00000 0.00011 -0.00014 -0.00003 0.00633 D75 0.00392 -0.00000 0.00031 -0.00039 -0.00008 0.00384 D76 -3.12888 -0.00001 0.00035 -0.00041 -0.00006 -3.12894 D77 -3.13912 0.00000 0.00029 -0.00016 0.00013 -3.13898 D78 0.00273 0.00000 0.00022 -0.00014 0.00007 0.00281 D79 0.00215 0.00000 0.00000 0.00009 0.00010 0.00225 D80 -3.13918 0.00000 -0.00007 0.00011 0.00003 -3.13915 D81 -0.00044 0.00000 -0.00017 0.00030 0.00013 -0.00031 D82 -3.14120 0.00000 -0.00005 0.00003 -0.00002 -3.14122 D83 3.13215 0.00001 -0.00021 0.00032 0.00010 3.13225 D84 -0.00861 0.00000 -0.00009 0.00005 -0.00004 -0.00865 D85 0.00242 -0.00000 0.00029 -0.00056 -0.00027 0.00215 D86 -3.13303 -0.00001 0.00027 -0.00069 -0.00041 -3.13344 D87 3.13769 0.00000 0.00004 0.00011 0.00015 3.13784 D88 0.00224 -0.00000 0.00003 -0.00002 0.00001 0.00225 D89 -3.02876 -0.00001 -0.00068 -0.00044 -0.00112 -3.02988 D90 0.11347 -0.00001 -0.00076 -0.00025 -0.00101 0.11246 D91 0.11941 -0.00002 -0.00043 -0.00113 -0.00156 0.11784 D92 -3.02155 -0.00001 -0.00051 -0.00094 -0.00145 -3.02300 D93 3.14137 0.00000 -0.00008 0.00021 0.00013 3.14150 D94 0.00170 -0.00000 0.00015 -0.00020 -0.00005 0.00165 D95 -0.00048 0.00000 -0.00000 0.00020 0.00019 -0.00029 D96 -3.14016 -0.00000 0.00023 -0.00021 0.00001 -3.14014 D97 3.14101 -0.00001 0.00016 -0.00040 -0.00024 3.14077 D98 -0.00251 0.00000 -0.00007 0.00001 -0.00006 -0.00257 D99 -0.00140 -0.00000 0.00004 -0.00014 -0.00010 -0.00150 D100 3.13826 0.00000 -0.00019 0.00027 0.00008 3.13834 D101 -3.13543 -0.00000 -0.00010 0.00008 -0.00001 -3.13544 D102 0.01519 -0.00000 -0.00013 0.00007 -0.00007 0.01512 D103 0.00553 -0.00000 -0.00002 -0.00010 -0.00012 0.00541 D104 -3.12704 -0.00000 -0.00005 -0.00012 -0.00018 -3.12722 D105 3.13642 -0.00000 0.00009 -0.00010 -0.00001 3.13641 D106 -0.00325 0.00000 0.00010 -0.00008 0.00002 -0.00323 D107 -0.00456 0.00000 0.00001 0.00009 0.00010 -0.00446 D108 3.13896 0.00000 0.00002 0.00011 0.00013 3.13909 D109 -0.00275 0.00000 0.00000 0.00006 0.00007 -0.00268 D110 -3.14004 -0.00000 0.00001 -0.00000 0.00000 -3.14004 D111 3.12996 0.00000 0.00004 0.00008 0.00012 3.13008 D112 -0.00733 0.00000 0.00004 0.00001 0.00006 -0.00728 D113 0.00082 -0.00000 0.00001 -0.00003 -0.00002 0.00080 D114 -3.13957 -0.00000 -0.00002 0.00001 -0.00001 -3.13958 D115 3.14045 -0.00000 0.00000 -0.00005 -0.00005 3.14040 D116 0.00006 -0.00000 -0.00003 -0.00001 -0.00004 0.00002 D117 -0.00109 0.00000 0.00002 -0.00000 0.00001 -0.00107 D118 -3.14082 -0.00000 0.00005 -0.00009 -0.00004 -3.14086 D119 3.13623 0.00000 0.00001 0.00007 0.00008 3.13631 D120 -0.00350 0.00000 0.00004 -0.00002 0.00002 -0.00348 D121 0.00205 -0.00000 -0.00002 -0.00002 -0.00004 0.00201 D122 -3.14141 0.00000 -0.00005 0.00007 0.00002 -3.14139 D123 -3.14074 -0.00000 0.00001 -0.00005 -0.00005 -3.14079 D124 -0.00101 0.00000 -0.00002 0.00003 0.00001 -0.00100 Item Value Threshold Converged? Maximum Force 0.000193 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.018848 0.000006 NO RMS Displacement 0.004320 0.000004 NO Predicted change in Energy=-8.650496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742184 -1.721880 2.572619 2 9 0 -3.561693 -1.080548 1.751615 3 9 0 -7.003723 -1.086241 -1.412859 4 8 0 -0.861178 0.260639 -1.267679 5 7 0 -2.106298 2.033141 0.710735 6 7 0 1.542973 -1.031414 0.240869 7 7 0 -1.799236 2.731138 -0.402208 8 7 0 -3.488086 3.730334 0.706331 9 7 0 8.624624 0.981293 -1.665882 10 6 0 -1.548400 -0.219978 -0.143362 11 6 0 -0.888728 -1.574653 0.261332 12 6 0 -1.410384 0.800040 1.009733 13 6 0 -3.027402 -0.456071 -0.471620 14 6 0 -0.802515 -2.524488 -0.934380 15 6 0 0.472864 -1.397753 0.875488 16 6 0 -3.961189 -0.872034 0.477050 17 6 0 -3.506553 -0.266049 -1.769085 18 6 0 2.642469 -0.977813 1.066062 19 6 0 -5.298489 -1.090443 0.193171 20 6 0 -4.840171 -0.472955 -2.105440 21 6 0 -3.116106 2.639481 1.353721 22 6 0 2.394129 -1.319596 2.372180 23 6 0 -5.716146 -0.881968 -1.112597 24 6 0 3.935351 -0.568140 0.500106 25 6 0 -2.657583 3.737150 -0.360525 26 6 0 5.119830 -0.617870 1.248675 27 6 0 3.992373 -0.113124 -0.824493 28 6 0 6.325754 -0.219973 0.697030 29 6 0 5.193943 0.286387 -1.386721 30 6 0 6.370191 0.236508 -0.627646 31 6 0 7.613151 0.647263 -1.200981 32 1 0 -1.537173 -2.017104 1.024544 33 1 0 -0.349484 1.024482 1.148215 34 1 0 -1.819980 0.407191 1.940489 35 1 0 -0.140228 -2.108942 -1.695120 36 1 0 -1.791096 -2.681930 -1.373386 37 1 0 -0.407340 -3.492855 -0.616626 38 1 0 -1.039524 1.218550 -1.328902 39 1 0 -2.796580 0.045741 -2.526914 40 1 0 -5.987084 -1.411506 0.965447 41 1 0 -5.200987 -0.322564 -3.116570 42 1 0 -3.535374 2.260941 2.275708 43 1 0 3.076652 -1.350933 3.209332 44 1 0 -2.675088 4.499602 -1.127073 45 1 0 5.106487 -0.978577 2.272075 46 1 0 3.075615 -0.077616 -1.402576 47 1 0 7.237664 -0.263102 1.282964 48 1 0 5.229160 0.639056 -2.412072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428172 0.000000 3 F 8.734252 4.675629 0.000000 4 O 4.609668 4.267048 6.290153 0.000000 5 N 5.067607 3.591192 6.182635 2.933634 0.000000 6 N 2.560286 5.323756 8.705392 3.118503 4.788471 7 N 5.927713 4.719551 6.533030 2.780712 1.349122 8 N 7.148765 4.923680 6.328512 4.778718 2.188566 9 N 9.349059 12.823291 15.766546 9.521468 11.041168 10 C 3.857335 2.895663 5.667680 1.402625 2.473313 11 C 2.832595 3.099971 6.358823 2.388919 3.834139 12 C 3.665548 2.952140 6.380631 2.403994 1.447146 13 C 5.007938 2.370276 4.134511 2.416591 2.905610 14 C 3.915268 4.112493 6.383767 2.805613 5.017792 15 C 1.748670 4.140756 7.825147 3.020446 4.295376 16 C 5.218751 1.351884 3.588128 3.733242 3.454746 17 C 6.246728 3.614109 3.609683 2.743505 3.660122 18 C 2.536618 6.242768 9.960212 4.388126 5.634083 19 C 6.523053 2.333519 2.342472 4.863048 4.496079 20 C 7.389637 4.108595 2.353029 4.131875 4.656761 21 C 5.949250 3.767690 6.053804 4.197062 1.341935 22 C 1.711996 5.992834 10.134131 5.132518 5.852785 23 C 7.483068 3.589543 1.337812 4.990022 4.985319 24 C 3.977781 7.618038 11.117158 5.178670 6.581227 25 C 7.068434 5.337487 6.577344 4.016981 2.086902 26 C 4.704833 8.708379 12.421099 6.547998 7.715839 27 C 4.969124 8.039661 11.054739 4.888054 6.645086 28 C 6.078636 9.980699 13.523204 7.466128 8.727899 29 C 6.287103 9.401001 12.274684 6.056346 7.793843 30 C 6.763982 10.297468 13.462088 7.259678 8.767555 31 C 8.189205 11.686757 14.720834 8.483406 10.002150 32 H 2.771130 2.346156 6.057278 3.301420 4.102056 33 H 3.280727 3.887612 7.435937 2.584924 2.072481 34 H 3.390754 2.298392 6.351888 3.351585 2.058637 35 H 4.375165 4.964272 6.945009 2.513442 5.177878 36 H 4.786456 3.932565 5.451538 3.087820 5.164765 37 H 3.824793 4.623606 7.066686 3.836476 5.931692 38 H 5.200238 4.597475 6.394591 0.976294 2.441656 39 H 6.453880 4.489959 4.496949 2.318973 3.861168 40 H 6.925488 2.571014 2.606856 5.835909 5.195283 41 H 8.345432 5.192404 2.595322 4.753153 5.456621 42 H 5.852223 3.382443 6.069482 4.869099 2.131499 43 H 2.448008 6.801886 11.092731 6.176350 6.675171 44 H 8.004518 6.341214 7.072511 4.612901 3.128017 45 H 4.437338 8.684389 12.658892 7.048301 7.970728 46 H 4.893943 7.416782 10.129684 3.953600 5.981104 47 H 6.781040 10.840386 14.517649 8.507134 9.638974 48 H 7.110141 9.877875 12.394293 6.208466 8.093475 6 7 8 9 10 6 N 0.000000 7 N 5.073531 0.000000 8 N 6.942799 2.253767 0.000000 9 N 7.605029 10.644984 12.645251 0.000000 10 C 3.219107 2.973047 4.482112 10.356232 0.000000 11 C 2.491726 4.450747 5.924321 10.037474 1.560157 12 C 3.559171 2.423618 3.604930 10.387164 1.545676 13 C 4.661222 3.416359 4.373304 11.800932 1.533278 14 C 3.018575 5.375711 7.001930 10.084471 2.548101 15 C 1.296950 4.882898 6.481899 8.863951 2.551610 16 C 5.511532 4.293016 4.632298 12.900763 2.575197 17 C 5.488481 3.710312 4.700968 12.195572 2.545479 18 C 1.375757 5.969998 7.738201 6.862055 4.427234 19 C 6.841883 5.215719 5.175015 14.198636 3.864470 20 C 6.823604 4.734395 5.234675 13.550231 3.840509 21 C 6.034975 2.196778 1.321908 12.235699 3.588240 22 C 2.313007 6.456779 7.929521 7.772973 4.804232 23 C 7.385731 5.376000 5.435630 14.471889 4.329868 24 C 2.450571 6.677192 8.580608 5.392730 5.532340 25 C 6.383225 1.323086 1.352022 11.687040 4.115375 26 C 3.739064 7.862236 9.659050 4.830688 6.823590 27 C 2.824502 6.466133 8.548266 4.833574 5.583504 28 C 4.872527 8.713946 10.579058 3.508731 7.918874 29 C 4.208946 7.473328 9.571796 3.511467 6.874703 30 C 5.065963 8.544796 10.543811 2.591352 7.946508 31 C 6.460955 9.673345 11.678212 1.162234 9.263081 32 H 3.327617 4.964887 6.077859 10.931190 2.143313 33 H 2.937921 2.723650 4.167460 9.405085 2.157372 34 H 4.033329 3.299908 3.917780 11.064595 2.193064 35 H 2.782497 5.277339 7.146486 9.293711 2.821185 36 H 4.055371 5.499505 6.951412 11.044998 2.762800 37 H 3.255412 6.381335 7.963395 10.133870 3.498245 38 H 3.767733 1.929727 4.055452 9.672931 1.932310 39 H 5.258575 3.566571 4.950584 11.491760 2.703679 40 H 7.574381 6.047318 5.722818 15.038331 4.727696 41 H 7.566760 5.316461 5.828772 13.962523 4.710826 42 H 6.385122 3.225910 2.150417 12.846758 3.994362 43 H 3.356491 7.313057 8.670644 7.745127 5.823291 44 H 7.089108 2.102382 2.148048 11.847038 4.950915 45 H 4.102100 8.282680 9.924318 5.632574 7.120206 46 H 2.441236 5.714369 7.875922 5.655274 4.794518 47 H 5.840015 9.668032 11.459571 3.488248 8.901190 48 H 4.839063 7.603598 9.760677 3.493294 7.198632 11 12 13 14 15 11 C 0.000000 12 C 2.543894 0.000000 13 C 2.522374 2.527245 0.000000 14 C 1.529493 3.898919 3.072885 0.000000 15 C 1.504132 2.897402 3.866953 2.484300 0.000000 16 C 3.159150 3.096157 1.394617 3.834053 4.482851 17 C 3.562029 3.640371 1.396106 3.620650 4.910222 18 C 3.670580 4.426009 5.897806 4.273393 2.218074 19 C 4.436789 4.399779 2.449941 4.851973 5.819666 20 C 4.735954 4.805024 2.440448 4.677910 6.161942 21 C 4.890138 2.532066 3.594743 6.103662 5.422976 22 C 3.911251 4.563271 6.182707 4.754329 2.436690 23 C 5.066701 5.086553 2.796710 5.183957 6.520917 24 C 4.933743 5.541527 7.031126 5.322821 3.580222 25 C 5.633011 3.472712 4.210964 6.555815 6.139598 26 C 6.163850 6.686648 8.328445 6.593565 4.726710 27 C 5.209628 5.778238 7.037000 5.368212 4.114262 28 C 7.353485 7.809357 9.428840 7.667106 5.972884 29 C 6.571030 7.044428 8.305370 6.638008 5.499319 30 C 7.534089 7.970943 9.424371 7.691873 6.301484 31 C 8.908267 9.291651 10.722438 8.997473 7.712167 32 H 1.094868 2.820035 2.626045 2.152800 2.108569 33 H 2.798723 1.093188 3.462246 4.139762 2.572520 34 H 2.759439 1.090140 2.832200 4.230231 3.106313 35 H 2.161810 4.170336 3.544673 1.090884 2.736731 36 H 2.170860 4.236545 2.701126 1.093072 3.439775 37 H 2.163803 4.698945 4.013453 1.093099 2.718568 38 H 3.217696 2.404558 2.736960 3.771228 3.740547 39 H 3.746985 3.872774 2.128222 3.621952 4.934498 40 H 5.149333 5.083215 3.426037 5.632746 6.460588 41 H 5.619033 5.714480 3.426085 5.381169 7.020337 42 H 5.076833 2.872717 3.897178 6.377579 5.604697 43 H 4.946209 5.440442 7.183986 5.796164 3.496960 44 H 6.481924 4.455578 5.011232 7.271967 6.978442 45 H 6.351457 6.872161 8.600060 6.898370 4.857637 46 H 4.552552 5.168531 6.185203 4.609369 3.702250 47 H 8.294706 8.717435 10.415728 8.641468 6.871390 48 H 7.033928 7.471158 8.551928 6.969411 6.130170 16 17 18 19 20 16 C 0.000000 17 C 2.370451 0.000000 18 C 6.630718 6.808461 0.000000 19 C 1.384435 2.782285 7.989583 0.000000 20 C 2.757015 1.390856 8.142678 2.423831 0.000000 21 C 3.716645 4.283278 6.806522 4.474596 4.962404 22 C 6.646947 7.285471 1.372746 7.998560 8.549911 23 C 2.367900 2.385924 8.638413 1.386697 1.385771 24 C 7.902419 7.786040 1.469586 9.253692 9.154656 25 C 4.862664 4.327863 7.235785 5.530517 5.053059 26 C 9.117287 9.145772 2.510025 10.482308 10.510600 27 C 8.095005 7.559731 2.478735 9.397388 8.932197 28 C 10.309936 10.136968 3.778505 11.667674 11.515022 29 C 9.414458 8.726398 3.758240 10.699666 10.088439 30 C 10.449241 9.955176 4.270731 11.772537 11.329582 31 C 11.793617 11.171602 5.699828 13.102432 12.536274 32 H 2.736200 3.840445 4.307117 3.961992 4.805309 33 H 4.134205 4.488117 3.601072 5.466047 5.744115 34 H 2.891859 4.130221 4.753557 4.170858 5.125013 35 H 4.565962 3.838472 4.080072 5.586648 4.993424 36 H 3.377742 2.989290 5.339608 4.157973 3.835666 37 H 4.549140 4.620126 4.296301 5.509146 5.566539 38 H 4.020962 2.912736 4.910899 5.078084 4.231917 39 H 3.349989 1.084241 6.598514 3.866435 2.150104 40 H 2.152629 3.865588 8.641029 1.083354 3.409785 41 H 3.840980 2.165644 8.913111 3.399048 1.084062 42 H 3.637584 4.769367 7.079443 4.321726 5.326457 43 H 7.564781 8.324674 2.218409 8.905507 9.575684 44 H 5.751673 4.880056 7.942816 6.314577 5.510999 45 H 9.244253 9.540605 2.743329 10.611215 10.879077 46 H 7.326712 6.595057 2.663108 8.584745 7.956757 47 H 11.244315 11.169298 4.655500 12.610602 12.545893 48 H 9.751560 8.805982 4.626300 10.982251 10.135187 21 22 23 24 25 21 C 0.000000 22 C 6.861067 0.000000 23 C 5.024295 8.838086 0.000000 24 C 7.793621 2.538644 9.790337 0.000000 25 C 2.086566 7.652330 5.590767 7.921047 0.000000 26 C 8.857314 3.030533 11.093410 1.402077 9.057808 27 C 7.927920 3.772092 9.743175 1.401732 7.698168 28 C 9.887186 4.412820 12.195096 2.423640 9.873074 29 C 9.061125 4.954541 10.975894 2.423713 8.637552 30 C 9.984484 5.218188 12.147663 2.801380 9.686411 31 C 11.207693 6.623760 13.417024 4.230498 10.758334 32 H 4.927999 4.213998 4.829050 5.685336 6.023718 33 H 3.210086 3.810539 6.127551 4.616958 3.868099 34 H 2.647142 4.574589 5.115015 6.012471 4.133385 35 H 6.379561 4.856847 5.738960 4.878876 6.503462 36 H 6.124555 5.779388 4.325956 6.385160 6.556011 37 H 6.987505 4.637267 5.936846 5.353504 7.576421 38 H 3.678002 5.650678 5.131254 5.593470 3.146302 39 H 4.678559 7.266961 3.374137 7.406659 4.282414 40 H 4.980338 8.498946 2.161501 9.969078 6.273152 41 H 5.753602 9.423706 2.143416 9.829207 5.526841 42 H 1.081267 6.927378 5.110211 8.183409 3.146336 43 H 7.597167 1.080575 9.808786 2.947887 8.456590 44 H 3.131914 8.473771 6.181387 8.486909 1.081312 45 H 9.030213 2.735544 11.339962 2.163306 9.457772 46 H 7.301863 4.031838 8.833241 2.144751 6.964760 47 H 10.753165 5.075668 13.187984 3.407520 10.799027 48 H 9.371571 5.895997 11.126629 3.407644 8.718242 26 27 28 29 30 26 C 0.000000 27 C 2.413287 0.000000 28 C 1.384517 2.787673 0.000000 29 C 2.787200 1.385453 2.424751 0.000000 30 C 2.411213 2.411434 1.401826 1.400801 0.000000 31 C 3.717260 3.718866 2.451924 2.453018 1.429119 32 H 6.806158 6.133511 8.072334 7.511870 8.386591 33 H 5.711463 4.902800 6.805222 6.140055 6.994900 34 H 7.049136 6.457499 8.263928 7.764022 8.585065 35 H 6.209464 4.671154 7.148393 5.855433 7.001872 36 H 7.674402 6.352051 8.731043 7.589588 8.699426 37 H 6.503422 5.551870 7.600790 6.800741 7.735839 38 H 6.924881 5.229509 7.773099 6.303045 7.507332 39 H 8.795738 7.000954 9.678915 8.075049 9.363403 40 H 11.138834 10.221508 12.373269 11.551229 12.568060 41 H 11.209899 9.477096 12.141657 10.555461 11.849028 42 H 9.179047 8.480236 10.290238 9.670223 10.518936 43 H 2.925088 4.317692 4.259977 5.318594 5.299979 44 H 9.622549 8.113189 10.325546 8.929740 10.012016 45 H 1.085189 3.402792 2.131399 3.872283 3.388475 46 H 3.391138 1.084382 3.871952 2.149433 3.399032 47 H 2.147616 3.872439 1.084785 3.406751 2.156978 48 H 3.872064 2.148446 3.406899 1.084877 2.155962 31 32 33 34 35 31 C 0.000000 32 H 9.786738 0.000000 33 H 8.310510 3.267590 0.000000 34 H 9.945372 2.606941 1.780759 0.000000 35 H 8.243527 3.058834 4.236354 4.729709 0.000000 36 H 9.977630 2.501308 4.708949 4.530482 1.776848 37 H 9.044906 2.479476 4.850190 4.872858 1.774743 38 H 8.672457 4.031851 2.578745 3.457793 3.466274 39 H 10.511062 4.295846 4.522476 4.587165 3.520049 40 H 13.924738 4.491319 6.144101 4.650067 6.461482 41 H 12.992774 5.783064 6.598485 6.126794 5.551841 42 H 11.789017 4.884659 3.598606 2.547811 6.811048 43 H 6.635019 5.148248 4.650721 5.355181 5.914097 44 H 10.986075 6.956419 4.760444 5.185458 7.100778 45 H 4.581358 6.839086 5.919707 7.071509 6.674159 46 H 4.599491 5.561505 4.410495 5.947938 3.814908 47 H 2.672029 8.952155 7.696808 9.106182 8.167583 48 H 2.673990 8.040446 6.629137 8.287877 6.074195 36 37 38 39 40 36 H 0.000000 37 H 1.773433 0.000000 38 H 3.972478 4.806696 0.000000 39 H 3.127589 4.677534 2.428572 0.000000 40 H 4.968947 6.161859 6.054716 4.949694 0.000000 41 H 4.498072 6.267337 4.784200 2.502901 4.297280 42 H 6.386733 7.159355 4.506557 5.340234 4.605924 43 H 6.816731 5.600355 6.643847 8.327669 9.337558 44 H 7.239925 8.323617 3.671663 4.670246 7.091485 45 H 7.985453 6.713306 7.454385 9.302580 11.178641 46 H 5.519799 4.940906 4.315072 5.980137 9.461465 47 H 9.717275 8.513861 8.805054 10.737626 13.278313 48 H 7.835292 7.215708 6.387915 8.048460 11.891869 41 42 43 44 45 41 H 0.000000 42 H 6.206886 0.000000 43 H 10.468709 7.591849 0.000000 44 H 5.795822 4.163005 9.279853 0.000000 45 H 11.649544 9.229098 2.266569 10.105324 0.000000 46 H 8.455762 7.918573 4.784457 7.355095 4.294092 47 H 13.193918 11.109216 4.712568 11.258521 2.456045 48 H 10.498047 10.070890 6.339836 8.890004 4.957118 46 47 48 46 H 0.000000 47 H 4.956731 0.000000 48 H 2.484040 4.301310 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758632 0.0627798 0.0597844 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.9297641421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000231 -0.000241 0.000627 Rot= 1.000000 0.000022 -0.000011 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2091. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1622 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 1451 731. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250865 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017730 -0.000003143 0.000006545 2 9 -0.000028218 0.000002329 0.000008725 3 9 0.000015790 0.000001217 0.000001996 4 8 0.000033358 -0.000009234 0.000024761 5 7 -0.000036286 -0.000005804 -0.000085085 6 7 -0.000029476 0.000015863 -0.000013280 7 7 0.000027934 -0.000004986 -0.000030153 8 7 -0.000005973 0.000003954 0.000037363 9 7 0.000016491 0.000015200 -0.000019211 10 6 -0.000019695 0.000045887 -0.000016314 11 6 0.000007356 -0.000048993 0.000025792 12 6 0.000037846 0.000029341 0.000030973 13 6 -0.000000093 -0.000011976 -0.000013312 14 6 0.000001005 -0.000016618 -0.000021203 15 6 -0.000019917 -0.000012778 0.000002509 16 6 -0.000038251 -0.000008700 0.000005998 17 6 -0.000026264 0.000007613 -0.000026319 18 6 0.000013068 -0.000026418 0.000027972 19 6 0.000038816 -0.000001346 0.000039128 20 6 0.000015849 0.000010129 -0.000004878 21 6 -0.000009489 0.000017142 0.000066458 22 6 0.000004550 0.000009427 -0.000013714 23 6 -0.000025488 0.000002969 -0.000019027 24 6 0.000006889 -0.000009604 0.000029811 25 6 0.000010649 -0.000034863 0.000007086 26 6 0.000028060 -0.000002662 0.000034780 27 6 0.000023267 0.000028829 -0.000092056 28 6 0.000012557 -0.000018910 0.000053962 29 6 -0.000036584 0.000002919 -0.000028228 30 6 0.000001332 0.000018203 -0.000038598 31 6 -0.000047816 -0.000030924 0.000046765 32 1 0.000034410 0.000022287 -0.000026258 33 1 -0.000007719 0.000014092 0.000018083 34 1 -0.000006177 0.000000890 -0.000021980 35 1 0.000000961 -0.000005765 -0.000009590 36 1 0.000010669 0.000003207 0.000003909 37 1 -0.000008635 0.000008960 -0.000000831 38 1 -0.000019780 0.000002707 0.000019044 39 1 -0.000007887 -0.000001528 -0.000002523 40 1 -0.000009285 -0.000004557 0.000005167 41 1 -0.000004869 0.000001579 -0.000011598 42 1 -0.000000678 -0.000004236 -0.000008594 43 1 0.000010448 -0.000005941 0.000006208 44 1 0.000005126 -0.000010237 -0.000000072 45 1 0.000005162 0.000009052 -0.000003732 46 1 0.000022506 0.000006398 0.000001468 47 1 -0.000002524 -0.000004882 0.000013571 48 1 -0.000010724 0.000003909 -0.000011520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092056 RMS 0.000022949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087272 RMS 0.000017801 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= -8.47D-07 DEPred=-8.65D-07 R= 9.79D-01 Trust test= 9.79D-01 RLast= 1.34D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00364 0.00461 0.00473 0.00681 0.00772 Eigenvalues --- 0.00968 0.01155 0.01276 0.01494 0.01671 Eigenvalues --- 0.01697 0.01705 0.01725 0.01794 0.01893 Eigenvalues --- 0.01984 0.02074 0.02076 0.02138 0.02146 Eigenvalues --- 0.02172 0.02181 0.02182 0.02185 0.02193 Eigenvalues --- 0.02213 0.02218 0.02235 0.02243 0.02269 Eigenvalues --- 0.02272 0.02282 0.02384 0.02469 0.02512 Eigenvalues --- 0.02563 0.02572 0.02851 0.03870 0.04860 Eigenvalues --- 0.04891 0.05372 0.05575 0.05634 0.05711 Eigenvalues --- 0.05840 0.06620 0.07449 0.09302 0.12793 Eigenvalues --- 0.14418 0.15893 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16016 0.16075 0.16287 0.16864 Eigenvalues --- 0.17461 0.18870 0.19383 0.21868 0.22286 Eigenvalues --- 0.22480 0.22839 0.23301 0.23640 0.23943 Eigenvalues --- 0.24281 0.24444 0.24679 0.24939 0.24991 Eigenvalues --- 0.25000 0.25000 0.25106 0.25323 0.26242 Eigenvalues --- 0.27324 0.27703 0.28914 0.29525 0.29982 Eigenvalues --- 0.30301 0.31959 0.33251 0.33328 0.34430 Eigenvalues --- 0.34443 0.34490 0.34623 0.34770 0.35098 Eigenvalues --- 0.35311 0.35395 0.35407 0.35474 0.35487 Eigenvalues --- 0.35545 0.35629 0.35817 0.35870 0.36010 Eigenvalues --- 0.36067 0.39717 0.41227 0.41710 0.42375 Eigenvalues --- 0.42946 0.43175 0.45156 0.45813 0.46379 Eigenvalues --- 0.46721 0.46772 0.47462 0.47611 0.47785 Eigenvalues --- 0.47890 0.48169 0.48729 0.50588 0.52284 Eigenvalues --- 0.52873 0.53640 0.55698 0.56813 0.60269 Eigenvalues --- 0.62725 0.65256 1.26524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.29663396D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62133 -0.10410 -0.28587 -0.06414 -0.03690 RFO-DIIS coefs: -0.05630 -0.07401 Iteration 1 RMS(Cart)= 0.00229225 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30451 0.00001 -0.00039 0.00027 -0.00012 3.30439 R2 3.23520 -0.00000 0.00001 0.00005 0.00006 3.23527 R3 2.55469 -0.00000 -0.00014 0.00011 -0.00003 2.55466 R4 2.52810 -0.00002 0.00018 -0.00019 -0.00001 2.52809 R5 2.65058 -0.00003 0.00021 -0.00021 0.00000 2.65058 R6 1.84493 0.00000 0.00007 -0.00003 0.00004 1.84497 R7 2.54947 -0.00001 0.00002 0.00000 0.00002 2.54949 R8 2.73471 -0.00002 0.00026 -0.00025 0.00002 2.73473 R9 2.53589 0.00002 -0.00016 0.00014 -0.00001 2.53588 R10 2.45088 0.00002 0.00008 -0.00007 0.00001 2.45089 R11 2.59980 0.00004 -0.00016 0.00016 -0.00001 2.59980 R12 2.50027 -0.00001 0.00001 -0.00004 -0.00002 2.50025 R13 2.49804 -0.00002 0.00011 -0.00013 -0.00003 2.49802 R14 2.55495 0.00004 -0.00014 0.00012 -0.00001 2.55494 R15 2.19630 0.00003 -0.00003 0.00002 -0.00001 2.19629 R16 2.94827 0.00006 -0.00032 0.00046 0.00014 2.94841 R17 2.92090 0.00001 -0.00008 0.00004 -0.00004 2.92086 R18 2.89748 0.00007 -0.00026 0.00041 0.00015 2.89763 R19 2.89032 0.00003 -0.00011 0.00020 0.00009 2.89041 R20 2.84240 0.00002 0.00002 0.00005 0.00007 2.84247 R21 2.06900 -0.00005 0.00011 -0.00016 -0.00005 2.06895 R22 2.06583 -0.00000 0.00002 -0.00000 0.00002 2.06584 R23 2.06007 -0.00002 0.00009 -0.00011 -0.00001 2.06005 R24 2.63544 0.00006 0.00002 0.00012 0.00014 2.63558 R25 2.63826 0.00004 -0.00022 0.00020 -0.00002 2.63824 R26 2.06147 0.00000 -0.00004 0.00003 -0.00001 2.06146 R27 2.06561 -0.00001 0.00006 -0.00008 -0.00002 2.06559 R28 2.06566 -0.00001 0.00004 -0.00005 -0.00002 2.06564 R29 2.61620 -0.00002 0.00004 -0.00009 -0.00005 2.61615 R30 2.62834 -0.00001 0.00012 -0.00009 0.00003 2.62837 R31 2.04892 -0.00000 0.00001 -0.00001 0.00000 2.04892 R32 2.59411 -0.00001 0.00008 -0.00008 -0.00000 2.59411 R33 2.77711 0.00002 -0.00003 0.00010 0.00007 2.77718 R34 2.62048 0.00003 -0.00006 0.00011 0.00005 2.62053 R35 2.04724 0.00001 -0.00004 0.00005 0.00001 2.04726 R36 2.61873 0.00001 -0.00012 0.00007 -0.00005 2.61868 R37 2.04858 0.00001 -0.00006 0.00007 0.00001 2.04859 R38 2.04330 -0.00001 0.00002 -0.00002 0.00001 2.04331 R39 2.04199 0.00001 -0.00005 0.00006 0.00002 2.04201 R40 2.64954 0.00003 -0.00005 0.00007 0.00002 2.64956 R41 2.64889 0.00009 -0.00024 0.00034 0.00010 2.64899 R42 2.04338 -0.00001 0.00002 -0.00002 0.00000 2.04339 R43 2.61636 -0.00003 0.00003 -0.00011 -0.00008 2.61628 R44 2.05071 -0.00001 0.00003 -0.00001 0.00002 2.05073 R45 2.61813 -0.00004 0.00013 -0.00017 -0.00004 2.61809 R46 2.04919 -0.00002 0.00005 -0.00008 -0.00003 2.04916 R47 2.64907 0.00006 -0.00012 0.00020 0.00008 2.64915 R48 2.04995 0.00001 -0.00001 0.00003 0.00002 2.04997 R49 2.64713 0.00003 -0.00011 0.00011 0.00000 2.64713 R50 2.05012 0.00001 -0.00003 0.00006 0.00003 2.05016 R51 2.70064 -0.00004 0.00014 -0.00017 -0.00003 2.70061 A1 1.56222 0.00001 0.00005 0.00003 0.00007 1.56230 A2 1.87231 -0.00005 -0.00017 -0.00022 -0.00039 1.87192 A3 2.09652 -0.00001 0.00028 -0.00019 0.00009 2.09661 A4 1.91003 0.00004 -0.00013 0.00026 0.00013 1.91016 A5 2.27559 -0.00003 -0.00011 -0.00006 -0.00017 2.27543 A6 1.95727 0.00000 -0.00004 0.00011 0.00007 1.95733 A7 1.79234 -0.00004 0.00012 -0.00019 -0.00007 1.79227 A8 1.79031 -0.00001 -0.00001 0.00012 0.00011 1.79042 A9 1.87369 -0.00001 -0.00017 0.00004 -0.00013 1.87356 A10 1.90511 -0.00002 0.00001 -0.00041 -0.00040 1.90471 A11 1.93239 0.00001 0.00015 -0.00009 0.00006 1.93245 A12 1.91956 0.00002 0.00028 -0.00005 0.00023 1.91979 A13 1.90677 0.00001 -0.00007 0.00026 0.00019 1.90696 A14 1.92565 -0.00001 -0.00019 0.00024 0.00005 1.92570 A15 1.93935 -0.00000 -0.00018 0.00019 0.00001 1.93936 A16 1.96768 0.00001 0.00009 -0.00002 0.00007 1.96775 A17 1.85593 -0.00000 0.00026 -0.00023 0.00003 1.85596 A18 1.91901 -0.00001 0.00006 -0.00003 0.00003 1.91904 A19 1.90433 0.00000 -0.00018 0.00017 -0.00000 1.90432 A20 1.87448 -0.00000 -0.00005 -0.00009 -0.00014 1.87433 A21 1.94468 -0.00003 0.00015 -0.00032 -0.00017 1.94451 A22 1.89433 0.00000 0.00020 -0.00013 0.00007 1.89440 A23 1.87841 0.00001 -0.00025 0.00015 -0.00011 1.87831 A24 1.89299 0.00002 -0.00002 0.00009 0.00007 1.89306 A25 1.94505 0.00001 -0.00009 0.00012 0.00003 1.94508 A26 1.90759 -0.00000 0.00002 0.00009 0.00010 1.90769 A27 2.14857 0.00003 -0.00034 0.00034 -0.00000 2.14857 A28 2.10489 -0.00001 0.00021 -0.00020 0.00001 2.10490 A29 2.02971 -0.00002 0.00013 -0.00014 -0.00000 2.02970 A30 1.92073 0.00002 -0.00004 0.00004 -0.00001 1.92073 A31 1.93098 -0.00000 -0.00003 0.00002 -0.00001 1.93097 A32 1.92120 -0.00001 0.00005 -0.00005 -0.00000 1.92120 A33 1.90061 -0.00001 -0.00003 0.00003 0.00000 1.90061 A34 1.89726 -0.00000 0.00002 0.00001 0.00003 1.89729 A35 1.89242 0.00000 0.00004 -0.00005 -0.00001 1.89241 A36 1.98250 -0.00002 0.00007 -0.00013 -0.00006 1.98244 A37 2.11052 0.00002 -0.00002 0.00014 0.00012 2.11064 A38 2.18993 -0.00000 -0.00005 -0.00001 -0.00006 2.18987 A39 2.08228 0.00003 -0.00011 0.00021 0.00010 2.08238 A40 2.04254 -0.00004 0.00022 -0.00027 -0.00005 2.04249 A41 2.15837 0.00000 -0.00011 0.00006 -0.00005 2.15832 A42 2.13362 0.00001 -0.00005 0.00008 0.00003 2.13365 A43 2.05327 0.00000 0.00018 -0.00016 0.00002 2.05329 A44 2.09626 -0.00001 -0.00013 0.00008 -0.00005 2.09621 A45 2.00030 -0.00000 0.00002 -0.00002 -0.00001 2.00029 A46 2.07483 0.00004 -0.00013 0.00020 0.00007 2.07490 A47 2.20804 -0.00004 0.00012 -0.00018 -0.00006 2.20798 A48 2.04913 0.00000 -0.00002 0.00005 0.00003 2.04916 A49 2.11129 0.00000 -0.00002 0.00004 0.00002 2.11131 A50 2.12277 -0.00001 0.00004 -0.00008 -0.00005 2.12272 A51 2.06775 -0.00000 -0.00004 0.00002 -0.00003 2.06773 A52 2.12241 0.00000 -0.00008 0.00008 0.00000 2.12242 A53 2.09302 0.00000 0.00012 -0.00010 0.00002 2.09304 A54 1.92832 -0.00002 0.00010 -0.00025 -0.00015 1.92817 A55 2.14381 0.00001 0.00019 0.00001 0.00019 2.14401 A56 2.21103 0.00001 -0.00029 0.00024 -0.00005 2.21098 A57 1.92246 0.00000 -0.00009 0.00002 -0.00007 1.92239 A58 2.10825 0.00000 -0.00004 0.00009 0.00004 2.10830 A59 2.25245 -0.00000 0.00013 -0.00010 0.00003 2.25248 A60 2.06948 -0.00000 -0.00009 0.00005 -0.00004 2.06944 A61 2.08593 -0.00000 0.00000 0.00001 0.00002 2.08594 A62 2.12778 0.00001 0.00009 -0.00006 0.00002 2.12780 A63 2.12672 -0.00005 0.00022 -0.00030 -0.00008 2.12664 A64 2.08312 0.00003 -0.00009 0.00015 0.00006 2.08317 A65 2.07335 0.00002 -0.00013 0.00015 0.00002 2.07337 A66 2.00372 0.00003 -0.00007 0.00005 -0.00002 2.00370 A67 2.12270 -0.00003 0.00008 -0.00012 -0.00005 2.12265 A68 2.15675 -0.00000 -0.00001 0.00007 0.00007 2.15682 A69 2.10937 -0.00001 0.00007 -0.00008 -0.00001 2.10936 A70 2.10007 0.00001 -0.00001 0.00005 0.00005 2.10011 A71 2.07372 -0.00000 -0.00006 0.00003 -0.00003 2.07369 A72 2.10873 -0.00000 0.00005 -0.00006 -0.00002 2.10871 A73 2.07145 0.00001 -0.00001 0.00004 0.00003 2.07148 A74 2.10300 -0.00001 -0.00004 0.00003 -0.00001 2.10299 A75 2.09175 -0.00002 0.00010 -0.00009 0.00000 2.09175 A76 2.10083 -0.00001 0.00001 -0.00004 -0.00003 2.10080 A77 2.09060 0.00002 -0.00011 0.00013 0.00002 2.09063 A78 2.09218 -0.00002 0.00012 -0.00012 -0.00001 2.09217 A79 2.10068 0.00000 -0.00004 0.00001 -0.00004 2.10065 A80 2.09032 0.00002 -0.00007 0.00012 0.00004 2.09037 A81 2.09098 0.00004 -0.00020 0.00021 0.00002 2.09100 A82 2.09470 -0.00002 0.00012 -0.00015 -0.00003 2.09467 A83 2.09750 -0.00001 0.00008 -0.00007 0.00001 2.09751 A84 3.14033 0.00003 -0.00017 0.00163 0.00146 3.14179 A85 3.14126 -0.00001 0.00009 -0.00048 -0.00039 3.14086 D1 0.00641 0.00000 -0.00002 0.00012 0.00010 0.00651 D2 3.12612 -0.00000 0.00025 -0.00027 -0.00002 3.12611 D3 -0.00456 -0.00000 0.00013 -0.00027 -0.00014 -0.00470 D4 3.13160 0.00000 0.00014 0.00011 0.00026 3.13186 D5 -2.79387 -0.00000 -0.00262 0.00077 -0.00185 -2.79572 D6 -0.71377 0.00000 -0.00238 0.00051 -0.00187 -0.71564 D7 1.40930 -0.00001 -0.00252 0.00048 -0.00204 1.40727 D8 3.09971 0.00000 0.00054 0.00039 0.00093 3.10064 D9 0.00212 -0.00000 -0.00023 0.00013 -0.00010 0.00202 D10 -0.99719 0.00001 0.00234 0.00030 0.00263 -0.99455 D11 1.08606 0.00001 0.00253 0.00014 0.00267 1.08873 D12 -3.13450 0.00001 0.00252 0.00025 0.00277 -3.13173 D13 2.08992 0.00002 0.00329 0.00063 0.00392 2.09384 D14 -2.11002 0.00002 0.00349 0.00047 0.00396 -2.10606 D15 -0.04740 0.00002 0.00347 0.00059 0.00406 -0.04334 D16 -0.00746 -0.00000 0.00030 -0.00031 -0.00001 -0.00747 D17 3.14142 0.00000 0.00021 -0.00014 0.00007 3.14148 D18 -3.09908 -0.00001 -0.00059 -0.00060 -0.00119 -3.10027 D19 0.04980 -0.00001 -0.00067 -0.00044 -0.00111 0.04868 D20 -0.00631 0.00000 -0.00010 0.00007 -0.00003 -0.00634 D21 -3.12486 0.00000 -0.00038 0.00047 0.00009 -3.12477 D22 0.00272 -0.00001 0.00021 -0.00029 -0.00008 0.00263 D23 -3.13346 -0.00000 -0.00013 -0.00004 -0.00017 -3.13362 D24 0.00388 0.00001 0.00010 0.00008 0.00018 0.00406 D25 3.14007 0.00000 0.00008 0.00007 0.00015 3.14022 D26 0.00910 0.00000 -0.00022 0.00033 0.00011 0.00921 D27 -3.14013 0.00000 -0.00012 0.00016 0.00004 -3.14009 D28 -0.00818 -0.00001 0.00007 -0.00026 -0.00019 -0.00837 D29 3.13893 -0.00000 0.00010 -0.00025 -0.00016 3.13878 D30 -0.90648 -0.00001 -0.00046 -0.00025 -0.00071 -0.90719 D31 1.25687 -0.00002 -0.00046 -0.00016 -0.00061 1.25625 D32 -2.97670 -0.00001 -0.00031 -0.00042 -0.00073 -2.97743 D33 -2.97728 0.00001 -0.00053 0.00025 -0.00028 -2.97756 D34 -0.81393 0.00001 -0.00052 0.00034 -0.00018 -0.81412 D35 1.23569 0.00001 -0.00037 0.00008 -0.00030 1.23539 D36 1.18990 -0.00001 -0.00042 -0.00018 -0.00060 1.18930 D37 -2.92994 -0.00001 -0.00041 -0.00010 -0.00051 -2.93044 D38 -0.88032 -0.00001 -0.00026 -0.00036 -0.00062 -0.88094 D39 1.17157 0.00001 0.00044 -0.00008 0.00037 1.17194 D40 -0.91247 0.00001 0.00012 0.00021 0.00033 -0.91214 D41 -3.01312 -0.00000 0.00017 -0.00003 0.00014 -3.01298 D42 -3.06023 -0.00001 0.00041 -0.00030 0.00011 -3.06012 D43 1.13892 -0.00001 0.00008 -0.00001 0.00007 1.13899 D44 -0.96173 -0.00002 0.00013 -0.00025 -0.00012 -0.96186 D45 -0.95557 0.00001 0.00037 0.00015 0.00052 -0.95505 D46 -3.03961 0.00002 0.00004 0.00044 0.00049 -3.03912 D47 1.14292 0.00000 0.00009 0.00020 0.00029 1.14321 D48 -3.08621 0.00002 -0.00026 0.00054 0.00028 -3.08593 D49 0.06215 0.00001 0.00001 0.00002 0.00003 0.06218 D50 1.13703 0.00002 -0.00010 0.00038 0.00028 1.13731 D51 -1.99779 0.00001 0.00017 -0.00014 0.00003 -1.99776 D52 -0.97527 -0.00001 -0.00027 0.00012 -0.00016 -0.97542 D53 2.17309 -0.00001 -0.00000 -0.00040 -0.00040 2.17269 D54 1.12422 0.00001 0.00011 0.00029 0.00040 1.12463 D55 -0.97693 0.00000 0.00020 0.00021 0.00041 -0.97652 D56 -3.06820 0.00001 0.00014 0.00030 0.00043 -3.06776 D57 -1.06656 -0.00000 0.00009 0.00020 0.00029 -1.06627 D58 3.11547 -0.00001 0.00017 0.00013 0.00030 3.11576 D59 1.02421 -0.00000 0.00011 0.00021 0.00032 1.02452 D60 -3.11812 0.00000 0.00022 0.00022 0.00045 -3.11767 D61 1.06391 -0.00000 0.00030 0.00015 0.00045 1.06437 D62 -1.02735 0.00000 0.00024 0.00023 0.00048 -1.02687 D63 1.93141 0.00000 -0.00090 0.00002 -0.00087 1.93054 D64 -1.23479 -0.00000 -0.00060 -0.00041 -0.00101 -1.23580 D65 -2.17724 0.00000 -0.00103 0.00024 -0.00079 -2.17803 D66 0.93974 -0.00000 -0.00073 -0.00020 -0.00092 0.93881 D67 -0.10722 -0.00000 -0.00124 0.00037 -0.00086 -0.10809 D68 3.00975 -0.00000 -0.00094 -0.00006 -0.00100 3.00875 D69 0.00125 0.00000 -0.00019 -0.00002 -0.00021 0.00104 D70 -3.13998 -0.00000 -0.00005 -0.00018 -0.00023 -3.14020 D71 3.13634 0.00001 -0.00045 0.00048 0.00003 3.13637 D72 -0.00488 0.00000 -0.00031 0.00032 0.00001 -0.00487 D73 3.13911 0.00000 -0.00000 0.00018 0.00018 3.13929 D74 0.00633 0.00001 0.00011 0.00011 0.00022 0.00655 D75 0.00384 -0.00000 0.00025 -0.00030 -0.00005 0.00379 D76 -3.12894 -0.00000 0.00037 -0.00038 -0.00001 -3.12895 D77 -3.13898 -0.00001 0.00028 -0.00028 -0.00000 -3.13899 D78 0.00281 -0.00001 0.00017 -0.00020 -0.00003 0.00278 D79 0.00225 -0.00000 0.00013 -0.00012 0.00001 0.00226 D80 -3.13915 0.00000 0.00003 -0.00004 -0.00001 -3.13916 D81 -0.00031 0.00000 -0.00004 0.00010 0.00006 -0.00025 D82 -3.14122 0.00000 -0.00007 0.00010 0.00003 -3.14119 D83 3.13225 -0.00000 -0.00015 0.00017 0.00002 3.13228 D84 -0.00865 0.00000 -0.00018 0.00018 -0.00001 -0.00866 D85 0.00215 0.00001 -0.00021 0.00037 0.00016 0.00231 D86 -3.13344 -0.00000 -0.00023 -0.00005 -0.00028 -3.13372 D87 3.13784 0.00000 0.00015 0.00010 0.00025 3.13809 D88 0.00225 -0.00000 0.00013 -0.00032 -0.00019 0.00206 D89 -3.02988 -0.00001 -0.00160 -0.00067 -0.00227 -3.03215 D90 0.11246 -0.00001 -0.00161 -0.00057 -0.00218 0.11028 D91 0.11784 -0.00001 -0.00198 -0.00038 -0.00236 0.11548 D92 -3.02300 -0.00001 -0.00199 -0.00028 -0.00227 -3.02528 D93 3.14150 -0.00000 0.00007 -0.00004 0.00003 3.14153 D94 0.00165 -0.00000 0.00011 -0.00011 -0.00000 0.00165 D95 -0.00029 -0.00000 0.00017 -0.00012 0.00005 -0.00024 D96 -3.14014 -0.00000 0.00021 -0.00019 0.00002 -3.14012 D97 3.14077 0.00000 -0.00011 0.00005 -0.00006 3.14071 D98 -0.00257 0.00000 -0.00015 0.00012 -0.00004 -0.00261 D99 -0.00150 -0.00000 -0.00008 0.00005 -0.00003 -0.00153 D100 3.13834 0.00000 -0.00012 0.00012 -0.00000 3.13834 D101 -3.13544 -0.00000 -0.00011 0.00001 -0.00010 -3.13554 D102 0.01512 -0.00000 -0.00018 -0.00009 -0.00027 0.01485 D103 0.00541 -0.00000 -0.00010 -0.00009 -0.00019 0.00522 D104 -3.12722 -0.00000 -0.00017 -0.00019 -0.00036 -3.12757 D105 3.13641 0.00000 0.00008 0.00000 0.00008 3.13649 D106 -0.00323 0.00000 0.00009 -0.00001 0.00008 -0.00314 D107 -0.00446 0.00000 0.00007 0.00010 0.00017 -0.00429 D108 3.13909 0.00000 0.00009 0.00009 0.00017 3.13926 D109 -0.00268 0.00000 0.00006 0.00003 0.00009 -0.00260 D110 -3.14004 -0.00000 0.00001 -0.00003 -0.00002 -3.14006 D111 3.13008 0.00000 0.00013 0.00013 0.00025 3.13033 D112 -0.00728 0.00000 0.00008 0.00007 0.00015 -0.00713 D113 0.00080 -0.00000 0.00001 -0.00005 -0.00004 0.00075 D114 -3.13958 -0.00000 -0.00003 -0.00001 -0.00004 -3.13962 D115 3.14040 -0.00000 -0.00001 -0.00004 -0.00005 3.14035 D116 0.00002 -0.00000 -0.00005 0.00001 -0.00004 -0.00002 D117 -0.00107 0.00000 0.00002 0.00002 0.00004 -0.00103 D118 -3.14086 -0.00000 0.00001 -0.00004 -0.00003 -3.14089 D119 3.13631 0.00000 0.00006 0.00008 0.00014 3.13645 D120 -0.00348 0.00000 0.00005 0.00002 0.00007 -0.00341 D121 0.00201 -0.00000 -0.00005 -0.00001 -0.00006 0.00195 D122 -3.14139 0.00000 -0.00004 0.00005 0.00001 -3.14138 D123 -3.14079 -0.00000 -0.00001 -0.00006 -0.00007 -3.14086 D124 -0.00100 -0.00000 -0.00000 0.00001 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000087 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.012368 0.000006 NO RMS Displacement 0.002292 0.000004 NO Predicted change in Energy=-2.957867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742565 -1.720725 2.572772 2 9 0 -3.562787 -1.081820 1.750827 3 9 0 -7.003253 -1.086016 -1.415233 4 8 0 -0.860914 0.262058 -1.266372 5 7 0 -2.108018 2.032823 0.711772 6 7 0 1.543405 -1.031225 0.240868 7 7 0 -1.803383 2.729748 -0.402524 8 7 0 -3.488617 3.730822 0.709755 9 7 0 8.625027 0.979086 -1.667907 10 6 0 -1.548571 -0.219579 -0.142756 11 6 0 -0.888345 -1.574245 0.261348 12 6 0 -1.411340 0.800123 1.010682 13 6 0 -3.027419 -0.455944 -0.471881 14 6 0 -0.801893 -2.523607 -0.934785 15 6 0 0.473226 -1.397194 0.875595 16 6 0 -3.961618 -0.872595 0.476187 17 6 0 -3.506032 -0.265210 -1.769431 18 6 0 2.642933 -0.977422 1.065999 19 6 0 -5.298733 -1.090975 0.191540 20 6 0 -4.839481 -0.472115 -2.106532 21 6 0 -3.115722 2.640231 1.357032 22 6 0 2.394569 -1.318572 2.372275 23 6 0 -5.715823 -0.881790 -1.114322 24 6 0 3.935960 -0.568316 0.499870 25 6 0 -2.661046 3.736265 -0.359376 26 6 0 5.119923 -0.615439 1.249445 27 6 0 3.993641 -0.116447 -0.825832 28 6 0 6.325983 -0.218278 0.697670 29 6 0 5.195376 0.282325 -1.388181 30 6 0 6.371112 0.234928 -0.628150 31 6 0 7.614253 0.644948 -1.201580 32 1 0 -1.536513 -2.017243 1.024439 33 1 0 -0.350603 1.025177 1.149486 34 1 0 -1.821041 0.406839 1.941200 35 1 0 -0.139505 -2.107711 -1.695236 36 1 0 -1.790389 -2.680896 -1.374012 37 1 0 -0.406758 -3.492090 -0.617367 38 1 0 -1.041271 1.219605 -1.327773 39 1 0 -2.795787 0.047119 -2.526784 40 1 0 -5.987685 -1.412583 0.963283 41 1 0 -5.199855 -0.321184 -3.117747 42 1 0 -3.532850 2.262783 2.280441 43 1 0 3.077138 -1.349873 3.209401 44 1 0 -2.680167 4.498050 -1.126549 45 1 0 5.106052 -0.973367 2.273825 46 1 0 3.077285 -0.082796 -1.404633 47 1 0 7.237482 -0.259366 1.284412 48 1 0 5.231088 0.632511 -2.414384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429430 0.000000 3 F 8.735258 4.675549 0.000000 4 O 4.608861 4.267273 6.290294 0.000000 5 N 5.067373 3.591238 6.181798 2.933247 0.000000 6 N 2.560182 5.325011 8.705805 3.118510 4.789889 7 N 5.927980 4.718101 6.528727 2.779205 1.349134 8 N 7.147943 4.924516 6.330100 4.779354 2.188437 9 N 9.349093 12.824893 15.766154 9.521472 11.044071 10 C 3.857049 2.895891 5.667757 1.402626 2.473159 11 C 2.832667 3.100591 6.359354 2.388868 3.834244 12 C 3.665257 2.952668 6.380601 2.403635 1.447155 13 C 5.008229 2.370395 4.134508 2.416710 2.905218 14 C 3.915728 4.112639 6.383914 2.805951 5.017786 15 C 1.748606 4.141847 7.825756 3.020111 4.295891 16 C 5.219611 1.351869 3.588113 3.733406 3.454387 17 C 6.246906 3.614180 3.609672 2.743671 3.659476 18 C 2.536585 6.244265 9.960783 4.387847 5.635476 19 C 6.524119 2.333446 2.342463 4.863173 4.495489 20 C 7.390139 4.108638 2.353015 4.132055 4.656011 21 C 5.948305 3.769430 6.056671 4.197870 1.341928 22 C 1.712029 5.994358 10.135006 5.131891 5.853410 23 C 7.483933 3.589521 1.337808 4.990156 4.984561 24 C 3.977781 7.619697 11.117644 5.178719 6.583350 25 C 7.068295 5.336669 6.574496 4.016620 2.086842 26 C 4.704691 8.709670 12.421487 6.547499 7.716575 27 C 4.969277 8.041811 11.055276 4.889176 6.649349 28 C 6.078479 9.982115 13.523530 7.465900 8.729263 29 C 6.287201 9.403174 12.275164 6.057549 7.798309 30 C 6.763950 10.299306 13.462467 7.260183 8.770603 31 C 8.189153 11.688654 14.721187 8.484058 10.005482 32 H 2.771183 2.347007 6.058417 3.301433 4.102124 33 H 3.280356 3.888338 7.435904 2.584403 2.072547 34 H 3.390794 2.299136 6.352132 3.351317 2.058562 35 H 4.375351 4.964540 6.945019 2.513993 5.178104 36 H 4.786949 3.932309 5.451540 3.088121 5.164352 37 H 3.825658 4.623664 7.066791 3.836808 5.931742 38 H 5.200178 4.596996 6.392868 0.976317 2.441110 39 H 6.453733 4.490072 4.496922 2.319175 3.860607 40 H 6.926880 2.570946 2.606791 5.836058 5.194795 41 H 8.345842 5.192454 2.595336 4.753332 5.455824 42 H 5.850895 3.386407 6.075867 4.870527 2.131608 43 H 2.448073 6.803521 11.093743 6.175687 6.675824 44 H 8.004576 6.339816 7.067829 4.612252 3.127958 45 H 4.437108 8.685278 12.659269 7.047265 7.969943 46 H 4.894229 7.419268 10.130341 3.955685 5.986851 47 H 6.780811 10.841577 14.517919 8.506609 9.639524 48 H 7.110295 9.880292 12.394787 6.210286 8.099149 6 7 8 9 10 6 N 0.000000 7 N 5.075418 0.000000 8 N 6.943932 2.253735 0.000000 9 N 7.604875 10.649777 12.647754 0.000000 10 C 3.219666 2.971690 4.482881 10.356880 0.000000 11 C 2.491727 4.449987 5.925050 10.037219 1.560230 12 C 3.560474 2.423696 3.604806 10.389203 1.545654 13 C 4.661694 3.413460 4.374697 11.801241 1.533357 14 C 3.018243 5.374387 7.002919 10.083310 2.548212 15 C 1.296957 4.883462 6.482303 8.863857 2.551760 16 C 5.512334 4.290337 4.633544 12.901531 2.575329 17 C 5.488615 3.706376 4.702652 12.195129 2.545547 18 C 1.375753 5.972386 7.738887 6.862041 4.427653 19 C 6.842577 5.212323 5.176369 14.199077 3.864558 20 C 6.823791 4.730059 5.236505 13.549588 3.840610 21 C 6.035965 2.196880 1.321895 12.237436 3.589407 22 C 2.312995 6.458421 7.929200 7.773089 4.804322 23 C 7.386154 5.371876 5.437269 14.471672 4.329949 24 C 2.450650 6.680689 8.582015 5.392686 5.533051 25 C 6.384878 1.323073 1.352015 11.691438 4.115001 26 C 3.739196 7.864569 9.658582 4.831066 6.823763 27 C 2.824592 6.471902 8.552408 4.833116 5.585100 28 C 4.872638 8.717103 10.579315 3.509307 7.919275 29 C 4.209051 7.479575 9.576283 3.510872 6.876323 30 C 5.066072 8.549702 10.546351 2.591331 7.947550 31 C 6.461068 9.678675 11.681161 1.162228 9.264224 32 H 3.327479 4.964008 6.078650 10.930856 2.143381 33 H 2.939668 2.724861 4.166654 9.407538 2.157414 34 H 4.034681 3.299888 3.917414 11.066772 2.193060 35 H 2.781997 5.276420 7.147657 9.292259 2.821472 36 H 4.055051 5.497184 6.952423 11.043674 2.762707 37 H 3.255082 6.380282 7.964268 10.132531 3.498331 38 H 3.769273 1.928065 4.055518 9.675270 1.932063 39 H 5.258451 3.562842 4.952258 11.490919 2.703750 40 H 7.575265 6.044230 5.724005 15.039102 4.727824 41 H 7.566770 5.311934 5.830682 13.961378 4.710921 42 H 6.385822 3.226052 2.150384 12.847230 3.996420 43 H 3.356495 7.314971 8.670111 7.745402 5.823375 44 H 7.090930 2.102345 2.148079 11.852577 4.950191 45 H 4.102281 8.283489 9.921896 5.633161 7.119835 46 H 2.441306 5.721499 7.881965 5.654586 4.796830 47 H 5.840142 9.670460 11.458666 3.489302 8.901298 48 H 4.839151 7.611162 9.766936 3.492300 7.200703 11 12 13 14 15 11 C 0.000000 12 C 2.544140 0.000000 13 C 2.522669 2.527333 0.000000 14 C 1.529542 3.899161 3.072861 0.000000 15 C 1.504169 2.897938 3.867320 2.484394 0.000000 16 C 3.159664 3.096383 1.394690 3.834129 4.483590 17 C 3.562292 3.640288 1.396097 3.620685 4.910402 18 C 3.670638 4.427173 5.898297 4.273248 2.218127 19 C 4.437335 4.399894 2.449951 4.852073 5.820414 20 C 4.736351 4.804973 2.440474 4.678005 6.162281 21 C 4.891169 2.531970 3.597085 6.105035 5.423387 22 C 3.911382 4.563743 6.183147 4.754590 2.436758 23 C 5.067199 5.086556 2.796711 5.184063 6.521484 24 C 4.933833 5.543210 7.031755 5.322467 3.580326 25 C 5.632875 3.472716 4.209692 6.555421 6.140132 26 C 6.164003 6.687169 8.328721 6.593927 4.726806 27 C 5.209696 5.781584 7.038169 5.366884 4.114425 28 C 7.353609 7.810332 9.429234 7.667208 5.972961 29 C 6.571109 7.047792 8.306564 6.636721 5.499470 30 C 7.534191 7.973191 9.425185 7.691264 6.301597 31 C 8.908375 9.294058 10.723320 8.996801 7.712280 32 H 1.094840 2.820179 2.626676 2.152819 2.108475 33 H 2.799098 1.093197 3.462354 4.140256 2.573246 34 H 2.759803 1.090133 2.832438 4.230539 3.107042 35 H 2.161844 4.170739 3.544711 1.090877 2.736686 36 H 2.170890 4.236501 2.700832 1.093062 3.439851 37 H 2.163839 4.699237 4.013380 1.093090 2.718804 38 H 3.217808 2.404431 2.735836 3.771389 3.741145 39 H 3.747110 3.872644 2.128227 3.621975 4.934437 40 H 5.149962 5.083428 3.426081 5.632892 6.461525 41 H 5.619391 5.714377 3.426112 5.381269 7.020572 42 H 5.078674 2.872710 3.901566 6.380073 5.605147 43 H 4.946354 5.440890 7.184467 5.796448 3.497034 44 H 6.481486 4.455597 5.009115 7.271063 6.978996 45 H 6.351686 6.871477 8.599998 6.899437 4.857751 46 H 4.552597 5.173109 6.186814 4.607205 3.702459 47 H 8.294856 8.717774 10.415921 8.641943 6.871459 48 H 7.033974 7.475362 8.553420 6.967579 6.130328 16 17 18 19 20 16 C 0.000000 17 C 2.370501 0.000000 18 C 6.631664 6.808574 0.000000 19 C 1.384409 2.782279 7.990471 0.000000 20 C 2.757075 1.390875 8.142899 2.423848 0.000000 21 C 3.719055 4.285872 6.806924 4.477255 4.965311 22 C 6.647944 7.285629 1.372744 7.999644 8.550303 23 C 2.367919 2.385900 8.638967 1.386723 1.385746 24 C 7.903473 7.786196 1.469622 9.254609 9.154832 25 C 4.861198 4.325975 7.237591 5.528395 5.050604 26 C 9.118029 9.145675 2.510013 10.483020 10.510607 27 C 8.096491 7.560265 2.478854 9.398562 8.932566 28 C 10.310768 10.136928 3.778469 11.668410 11.515015 29 C 9.415958 8.726950 3.758315 10.700832 10.088784 30 C 10.450430 9.955432 4.270744 11.773495 11.329736 31 C 11.794856 11.171910 5.699826 13.103412 12.536437 32 H 2.737140 3.841137 4.307055 3.963079 4.806246 33 H 4.134525 4.487974 3.602587 5.466237 5.744002 34 H 2.892281 4.130331 4.754914 4.171223 5.125200 35 H 4.566086 3.838466 4.079698 5.586708 4.993407 36 H 3.377488 2.989202 5.339459 4.157797 3.835656 37 H 4.549137 4.620120 4.296264 5.509184 5.566588 38 H 4.019950 2.911148 4.912273 5.076719 4.230222 39 H 3.350055 1.084242 6.598291 3.866431 2.150093 40 H 2.152625 3.865591 8.642192 1.083362 3.409783 41 H 3.841047 2.165669 8.913119 3.399079 1.084069 42 H 3.642769 4.774194 7.079131 4.327764 5.332212 43 H 7.565867 8.324866 2.218429 8.906724 9.576140 44 H 5.749322 4.876884 7.945027 6.311217 5.506863 45 H 9.244690 9.540304 2.743322 10.611752 10.878989 46 H 7.328535 6.595939 2.663276 8.586144 7.957349 47 H 11.244960 11.169113 4.655448 12.611211 12.545788 48 H 9.753287 8.806767 4.626392 10.983551 10.135647 21 22 23 24 25 21 C 0.000000 22 C 6.860476 0.000000 23 C 5.027201 8.838869 0.000000 24 C 7.794595 2.538636 9.790853 0.000000 25 C 2.086642 7.653269 5.588206 7.923901 0.000000 26 C 8.856456 3.030297 11.093771 1.402089 9.059200 27 C 7.931406 3.772271 9.743853 1.401784 7.703625 28 C 9.886942 4.412592 12.195436 2.423605 9.875345 29 C 9.064782 4.954637 10.976541 2.423728 8.643582 30 C 9.986313 5.218123 12.148145 2.801356 9.690793 31 C 11.209817 6.623666 13.417506 4.230458 10.763239 32 H 4.929157 4.214049 4.830133 5.685290 6.023485 33 H 3.208949 3.811081 6.127556 4.619074 3.868437 34 H 2.646789 4.575394 5.115282 6.014267 4.133200 35 H 6.381000 4.856843 5.738960 4.878283 6.503441 36 H 6.126132 5.779660 4.325882 6.384787 6.554959 37 H 6.988712 4.637841 5.936902 5.353118 7.576114 38 H 3.678274 5.651344 5.129606 5.595513 3.145639 39 H 4.680877 7.266752 3.374097 7.406471 4.280842 40 H 4.982821 8.500369 2.161503 9.970269 6.271092 41 H 5.756495 9.423927 2.143412 9.829107 5.524224 42 H 1.081272 6.925953 5.116457 8.183439 3.146399 43 H 7.596296 1.080583 9.809682 2.947874 8.457643 44 H 3.131992 8.475129 6.177220 8.490374 1.081313 45 H 9.027522 2.735142 11.340234 2.163353 9.457388 46 H 7.307188 4.032156 8.834106 2.144804 6.971817 47 H 10.751826 5.075350 13.188232 3.407493 10.800369 48 H 9.376767 5.896158 11.127360 3.407671 8.725946 26 27 28 29 30 26 C 0.000000 27 C 2.413354 0.000000 28 C 1.384475 2.787696 0.000000 29 C 2.787247 1.385433 2.424799 0.000000 30 C 2.411216 2.411412 1.401868 1.400802 0.000000 31 C 3.717227 3.718835 2.451927 2.453014 1.429103 32 H 6.806161 6.133444 8.072292 7.511796 8.386528 33 H 5.712116 4.906898 6.806403 6.144060 6.997567 34 H 7.049862 6.460713 8.265055 7.767264 8.587344 35 H 6.209639 4.669464 7.148321 5.853847 7.001055 36 H 7.674703 6.350741 8.731086 7.588268 8.698761 37 H 6.504177 5.549949 7.601116 6.798843 7.735005 38 H 6.926020 5.233290 7.774726 6.306974 7.510158 39 H 8.795303 7.001166 9.678544 8.075297 9.363339 40 H 11.139851 10.222904 12.374301 11.552617 12.569280 41 H 11.209673 9.477086 12.141373 10.555399 11.848823 42 H 9.177015 8.482791 10.288704 9.672794 10.519533 43 H 2.924687 4.317919 4.259611 5.318718 5.299873 44 H 9.624683 8.119343 10.328711 8.936721 10.017398 45 H 1.085200 3.402887 2.131351 3.872342 3.388483 46 H 3.391196 1.084367 3.871960 2.149394 3.398996 47 H 2.147572 3.872475 1.084797 3.406814 2.157040 48 H 3.872129 2.148421 3.406981 1.084896 2.156005 31 32 33 34 35 31 C 0.000000 32 H 9.786671 0.000000 33 H 8.313303 3.267773 0.000000 34 H 9.947789 2.607217 1.780825 0.000000 35 H 8.242669 3.058831 4.236980 4.730136 0.000000 36 H 9.976886 2.501490 4.709141 4.530527 1.776835 37 H 9.043948 2.479324 4.850838 4.873203 1.774748 38 H 8.675497 4.031792 2.579076 3.457573 3.466878 39 H 10.511065 4.296341 4.522221 4.587200 3.520028 40 H 13.925974 4.492470 6.144431 4.650542 6.461589 41 H 12.992554 5.783977 6.598273 6.126936 5.551788 42 H 11.789816 4.886873 3.596863 2.547530 6.813371 43 H 6.634867 5.148322 4.651185 5.355980 5.914100 44 H 10.992138 6.955843 4.761098 5.185287 7.100314 45 H 4.581315 6.839175 5.918902 7.071083 6.675032 46 H 4.599448 5.561439 4.416055 5.952137 3.812148 47 H 2.672058 8.952135 7.697227 9.106703 8.167902 48 H 2.674046 8.040344 6.634052 8.291837 6.072007 36 37 38 39 40 36 H 0.000000 37 H 1.773410 0.000000 38 H 3.972055 4.807011 0.000000 39 H 3.127583 4.677535 2.427071 0.000000 40 H 4.968788 6.161944 6.053458 4.949698 0.000000 41 H 4.498145 6.267402 4.782453 2.502884 4.297282 42 H 6.389926 7.161586 4.507260 5.344328 4.611880 43 H 6.817046 5.600962 6.644505 8.327464 9.339165 44 H 7.238109 8.322860 3.670787 4.667420 7.088206 45 H 7.986443 6.715209 7.454543 9.301951 11.179509 46 H 5.517727 4.937776 4.320261 5.980725 9.463035 47 H 9.717690 8.514791 8.806169 10.737115 13.279235 48 H 7.833402 7.212969 6.392801 8.048978 11.893356 41 42 43 44 45 41 H 0.000000 42 H 6.212586 0.000000 43 H 10.468983 7.589875 0.000000 44 H 5.791262 4.163061 9.281446 0.000000 45 H 11.649296 9.225147 2.265734 10.105650 0.000000 46 H 8.455922 7.923093 4.784850 7.362726 4.294190 47 H 13.193566 11.106456 4.712032 11.260795 2.455958 48 H 10.498039 10.075009 6.340056 8.898813 4.957195 46 47 48 46 H 0.000000 47 H 4.956751 0.000000 48 H 2.483975 4.301413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758446 0.0627600 0.0597805 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8233801617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000063 -0.000115 -0.000118 Rot= 1.000000 -0.000033 0.000000 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2456 944. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250896 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021437 0.000000292 0.000049314 2 9 0.000000845 0.000008875 -0.000001099 3 9 0.000009566 -0.000000937 -0.000002640 4 8 0.000013151 -0.000063180 -0.000006318 5 7 -0.000015689 -0.000044225 -0.000051942 6 7 -0.000014285 0.000015626 -0.000035328 7 7 -0.000008914 0.000011308 0.000046760 8 7 -0.000062797 0.000033051 0.000003016 9 7 0.000060327 -0.000006091 0.000019165 10 6 0.000023236 0.000031078 -0.000046880 11 6 -0.000008190 -0.000030639 0.000030070 12 6 0.000010020 -0.000008688 0.000038549 13 6 0.000003995 -0.000025678 0.000052959 14 6 0.000001396 0.000010830 0.000002711 15 6 -0.000006614 0.000000672 -0.000039668 16 6 -0.000000991 0.000006219 -0.000021339 17 6 -0.000025583 -0.000002532 -0.000030899 18 6 0.000020670 -0.000006940 0.000017743 19 6 0.000015363 -0.000005024 0.000016289 20 6 0.000031773 0.000015509 -0.000009795 21 6 0.000032545 0.000054280 0.000015335 22 6 -0.000021127 -0.000009085 -0.000018421 23 6 -0.000029442 -0.000002092 0.000008009 24 6 -0.000016126 0.000002602 0.000012774 25 6 0.000014498 -0.000007245 0.000017089 26 6 -0.000000500 -0.000013207 0.000040285 27 6 0.000017506 0.000006814 -0.000032246 28 6 0.000033135 -0.000002504 0.000016134 29 6 -0.000017706 0.000012230 -0.000047878 30 6 0.000034669 -0.000016669 0.000044873 31 6 -0.000115939 0.000018882 -0.000047478 32 1 0.000003473 0.000016089 -0.000017973 33 1 -0.000004169 -0.000004484 0.000016380 34 1 -0.000001891 -0.000000112 -0.000004879 35 1 0.000002685 -0.000004345 -0.000012596 36 1 0.000005639 0.000003954 0.000004085 37 1 -0.000002448 0.000006888 0.000001448 38 1 -0.000004475 0.000017775 -0.000006875 39 1 -0.000007505 -0.000002007 -0.000001879 40 1 -0.000004113 -0.000001919 0.000002982 41 1 -0.000002632 0.000001458 -0.000006404 42 1 0.000010961 -0.000014305 -0.000015021 43 1 -0.000001738 -0.000007250 0.000003590 44 1 0.000000808 -0.000006308 0.000005812 45 1 0.000003884 0.000009648 -0.000013783 46 1 0.000012661 0.000004578 0.000000894 47 1 -0.000006739 -0.000003314 0.000004349 48 1 -0.000004628 0.000000119 0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115939 RMS 0.000023503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101453 RMS 0.000016618 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= -3.06D-07 DEPred=-2.96D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.09D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00177 0.00371 0.00466 0.00675 0.00760 Eigenvalues --- 0.00973 0.01158 0.01277 0.01492 0.01641 Eigenvalues --- 0.01698 0.01707 0.01794 0.01863 0.01983 Eigenvalues --- 0.02073 0.02076 0.02138 0.02145 0.02169 Eigenvalues --- 0.02181 0.02182 0.02183 0.02192 0.02212 Eigenvalues --- 0.02218 0.02234 0.02243 0.02269 0.02271 Eigenvalues --- 0.02282 0.02383 0.02429 0.02465 0.02531 Eigenvalues --- 0.02565 0.02819 0.03058 0.03877 0.04871 Eigenvalues --- 0.04923 0.05399 0.05630 0.05708 0.05839 Eigenvalues --- 0.05993 0.06670 0.07919 0.09338 0.12818 Eigenvalues --- 0.14603 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16003 Eigenvalues --- 0.16010 0.16051 0.16133 0.16246 0.16972 Eigenvalues --- 0.17708 0.18849 0.19760 0.21967 0.22310 Eigenvalues --- 0.22561 0.23039 0.23310 0.23645 0.24235 Eigenvalues --- 0.24291 0.24624 0.24831 0.24946 0.24991 Eigenvalues --- 0.25000 0.25087 0.25220 0.25424 0.26529 Eigenvalues --- 0.27256 0.27833 0.29072 0.29661 0.29940 Eigenvalues --- 0.31771 0.32619 0.33486 0.33802 0.34425 Eigenvalues --- 0.34448 0.34490 0.34594 0.34793 0.35165 Eigenvalues --- 0.35382 0.35399 0.35414 0.35475 0.35490 Eigenvalues --- 0.35556 0.35637 0.35834 0.35854 0.35982 Eigenvalues --- 0.36317 0.40627 0.41299 0.41712 0.42376 Eigenvalues --- 0.42949 0.43405 0.45168 0.45903 0.46337 Eigenvalues --- 0.46771 0.47190 0.47404 0.47611 0.47777 Eigenvalues --- 0.48068 0.48176 0.48730 0.50263 0.52793 Eigenvalues --- 0.52974 0.53843 0.55667 0.56837 0.60652 Eigenvalues --- 0.63081 0.65460 1.26911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.06279775D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80132 0.93039 -0.33006 -0.30672 -0.02220 RFO-DIIS coefs: 0.00649 -0.03531 -0.04392 Iteration 1 RMS(Cart)= 0.00141530 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30439 0.00004 -0.00024 0.00020 -0.00004 3.30434 R2 3.23527 -0.00002 0.00007 -0.00006 0.00001 3.23527 R3 2.55466 -0.00000 -0.00006 0.00003 -0.00002 2.55464 R4 2.52809 -0.00001 0.00007 -0.00006 0.00000 2.52809 R5 2.65058 -0.00000 0.00016 -0.00013 0.00002 2.65060 R6 1.84497 0.00002 0.00006 -0.00002 0.00004 1.84501 R7 2.54949 -0.00004 0.00009 -0.00010 -0.00002 2.54948 R8 2.73473 0.00004 0.00018 -0.00011 0.00007 2.73479 R9 2.53588 0.00003 -0.00012 0.00011 -0.00001 2.53587 R10 2.45089 0.00002 -0.00000 0.00002 0.00002 2.45091 R11 2.59980 0.00003 -0.00013 0.00012 -0.00001 2.59979 R12 2.50025 0.00001 0.00001 -0.00001 -0.00000 2.50024 R13 2.49802 0.00002 0.00007 -0.00007 0.00001 2.49803 R14 2.55494 0.00001 -0.00013 0.00010 -0.00002 2.55492 R15 2.19629 0.00004 -0.00004 0.00004 0.00000 2.19629 R16 2.94841 -0.00001 -0.00014 0.00014 0.00000 2.94841 R17 2.92086 0.00005 -0.00005 0.00009 0.00004 2.92090 R18 2.89763 0.00001 -0.00025 0.00028 0.00003 2.89766 R19 2.89041 -0.00001 -0.00006 0.00007 0.00001 2.89043 R20 2.84247 -0.00001 0.00002 -0.00000 0.00002 2.84249 R21 2.06895 -0.00002 0.00012 -0.00013 -0.00002 2.06893 R22 2.06584 -0.00000 0.00001 -0.00001 0.00001 2.06585 R23 2.06005 -0.00000 0.00009 -0.00009 0.00000 2.06005 R24 2.63558 -0.00002 -0.00005 0.00008 0.00004 2.63562 R25 2.63824 0.00004 -0.00017 0.00016 -0.00001 2.63823 R26 2.06146 0.00001 -0.00004 0.00004 -0.00000 2.06146 R27 2.06559 -0.00001 0.00005 -0.00006 -0.00001 2.06558 R28 2.06564 -0.00001 0.00003 -0.00004 -0.00001 2.06563 R29 2.61615 -0.00001 0.00002 -0.00004 -0.00002 2.61613 R30 2.62837 -0.00002 0.00008 -0.00007 0.00002 2.62839 R31 2.04892 -0.00000 0.00001 -0.00001 -0.00000 2.04892 R32 2.59411 -0.00000 0.00004 -0.00003 0.00001 2.59412 R33 2.77718 0.00000 -0.00002 0.00005 0.00003 2.77721 R34 2.62053 0.00001 -0.00003 0.00006 0.00002 2.62055 R35 2.04726 0.00001 -0.00003 0.00004 0.00001 2.04726 R36 2.61868 0.00002 -0.00007 0.00006 -0.00002 2.61866 R37 2.04859 0.00001 -0.00004 0.00005 0.00001 2.04860 R38 2.04331 -0.00001 0.00004 -0.00005 -0.00001 2.04330 R39 2.04201 0.00000 -0.00003 0.00004 0.00000 2.04201 R40 2.64956 0.00002 -0.00007 0.00009 0.00002 2.64958 R41 2.64899 0.00004 -0.00019 0.00022 0.00004 2.64902 R42 2.04339 -0.00001 0.00003 -0.00004 -0.00000 2.04338 R43 2.61628 0.00001 0.00001 -0.00003 -0.00002 2.61626 R44 2.05073 -0.00002 0.00005 -0.00005 -0.00000 2.05073 R45 2.61809 -0.00002 0.00009 -0.00011 -0.00001 2.61807 R46 2.04916 -0.00001 0.00005 -0.00007 -0.00001 2.04914 R47 2.64915 0.00002 -0.00010 0.00013 0.00003 2.64918 R48 2.04997 -0.00000 -0.00000 0.00001 0.00001 2.04998 R49 2.64713 0.00002 -0.00009 0.00010 0.00000 2.64713 R50 2.05016 -0.00000 -0.00001 0.00002 0.00001 2.05016 R51 2.70061 -0.00003 0.00013 -0.00015 -0.00002 2.70059 A1 1.56230 -0.00001 0.00004 -0.00003 0.00001 1.56231 A2 1.87192 0.00001 0.00010 -0.00026 -0.00016 1.87176 A3 2.09661 0.00005 0.00025 -0.00011 0.00014 2.09675 A4 1.91016 -0.00003 -0.00018 0.00017 -0.00001 1.91015 A5 2.27543 -0.00002 -0.00004 -0.00005 -0.00009 2.27534 A6 1.95733 -0.00002 0.00004 -0.00004 0.00000 1.95734 A7 1.79227 0.00002 0.00029 -0.00028 0.00001 1.79228 A8 1.79042 -0.00005 0.00023 -0.00024 -0.00001 1.79041 A9 1.87356 -0.00002 0.00002 -0.00012 -0.00010 1.87346 A10 1.90471 0.00005 0.00018 -0.00013 0.00005 1.90475 A11 1.93245 -0.00000 0.00015 -0.00007 0.00008 1.93253 A12 1.91979 -0.00003 0.00014 -0.00015 -0.00000 1.91979 A13 1.90696 0.00001 -0.00021 0.00019 -0.00001 1.90695 A14 1.92570 -0.00001 -0.00027 0.00026 -0.00001 1.92569 A15 1.93936 0.00000 -0.00015 0.00014 -0.00001 1.93936 A16 1.96775 -0.00000 0.00008 -0.00008 0.00000 1.96775 A17 1.85596 -0.00001 0.00018 -0.00018 0.00000 1.85597 A18 1.91904 -0.00000 0.00006 -0.00005 0.00002 1.91905 A19 1.90432 0.00000 -0.00011 0.00012 0.00001 1.90433 A20 1.87433 0.00001 -0.00007 0.00005 -0.00002 1.87431 A21 1.94451 0.00008 0.00021 -0.00010 0.00011 1.94462 A22 1.89440 -0.00002 0.00018 -0.00010 0.00009 1.89448 A23 1.87831 -0.00003 -0.00020 0.00005 -0.00015 1.87816 A24 1.89306 -0.00001 -0.00008 0.00012 0.00005 1.89311 A25 1.94508 -0.00003 -0.00014 0.00006 -0.00008 1.94500 A26 1.90769 0.00001 0.00004 -0.00004 -0.00000 1.90769 A27 2.14857 -0.00001 -0.00033 0.00027 -0.00006 2.14851 A28 2.10490 0.00001 0.00020 -0.00016 0.00005 2.10494 A29 2.02970 -0.00001 0.00013 -0.00012 0.00001 2.02971 A30 1.92073 0.00002 -0.00016 0.00018 0.00002 1.92075 A31 1.93097 -0.00001 0.00001 -0.00003 -0.00002 1.93095 A32 1.92120 -0.00001 0.00007 -0.00009 -0.00001 1.92118 A33 1.90061 -0.00000 0.00001 -0.00001 0.00000 1.90061 A34 1.89729 -0.00000 0.00004 -0.00002 0.00002 1.89730 A35 1.89241 0.00000 0.00004 -0.00004 0.00000 1.89241 A36 1.98244 0.00001 0.00001 -0.00001 -0.00000 1.98244 A37 2.11064 -0.00001 0.00004 -0.00000 0.00003 2.11067 A38 2.18987 0.00000 -0.00004 0.00001 -0.00003 2.18984 A39 2.08238 -0.00001 -0.00015 0.00016 0.00001 2.08239 A40 2.04249 -0.00000 0.00023 -0.00022 0.00001 2.04250 A41 2.15832 0.00001 -0.00008 0.00006 -0.00002 2.15830 A42 2.13365 0.00000 -0.00007 0.00007 0.00000 2.13365 A43 2.05329 0.00001 0.00005 -0.00002 0.00003 2.05332 A44 2.09621 -0.00001 0.00002 -0.00005 -0.00003 2.09618 A45 2.00029 0.00000 -0.00001 0.00001 -0.00000 2.00029 A46 2.07490 0.00002 -0.00014 0.00016 0.00003 2.07493 A47 2.20798 -0.00002 0.00014 -0.00017 -0.00002 2.20796 A48 2.04916 -0.00000 -0.00000 0.00001 0.00001 2.04916 A49 2.11131 0.00000 -0.00000 0.00002 0.00001 2.11132 A50 2.12272 0.00000 0.00001 -0.00003 -0.00002 2.12270 A51 2.06773 -0.00000 -0.00000 -0.00001 -0.00001 2.06771 A52 2.12242 0.00000 -0.00003 0.00003 -0.00000 2.12241 A53 2.09304 0.00000 0.00004 -0.00002 0.00002 2.09306 A54 1.92817 0.00004 -0.00002 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0.00412 D25 3.14022 0.00001 0.00005 0.00011 0.00016 3.14038 D26 0.00921 -0.00002 -0.00022 -0.00003 -0.00025 0.00896 D27 -3.14009 -0.00000 -0.00010 0.00007 -0.00002 -3.14012 D28 -0.00837 0.00001 0.00014 -0.00002 0.00012 -0.00825 D29 3.13878 0.00000 0.00009 -0.00007 0.00002 3.13879 D30 -0.90719 0.00001 -0.00005 -0.00010 -0.00015 -0.90734 D31 1.25625 0.00001 -0.00002 -0.00011 -0.00013 1.25612 D32 -2.97743 0.00001 0.00005 -0.00021 -0.00016 -2.97759 D33 -2.97756 -0.00002 -0.00036 0.00022 -0.00014 -2.97770 D34 -0.81412 -0.00002 -0.00033 0.00020 -0.00013 -0.81424 D35 1.23539 -0.00002 -0.00026 0.00011 -0.00015 1.23524 D36 1.18930 0.00001 0.00002 -0.00014 -0.00012 1.18918 D37 -2.93044 0.00000 0.00005 -0.00016 -0.00010 -2.93055 D38 -0.88094 0.00001 0.00012 -0.00025 -0.00013 -0.88107 D39 1.17194 0.00002 0.00017 0.00009 0.00026 1.17220 D40 -0.91214 0.00000 -0.00013 0.00019 0.00006 -0.91208 D41 -3.01298 0.00002 -0.00004 0.00013 0.00009 -3.01290 D42 -3.06012 0.00001 0.00038 -0.00022 0.00016 -3.05996 D43 1.13899 -0.00001 0.00008 -0.00012 -0.00004 1.13895 D44 -0.96186 0.00000 0.00017 -0.00019 -0.00001 -0.96187 D45 -0.95505 0.00000 0.00004 0.00009 0.00014 -0.95491 D46 -3.03912 -0.00002 -0.00026 0.00019 -0.00006 -3.03919 D47 1.14321 -0.00000 -0.00017 0.00013 -0.00004 1.14318 D48 -3.08593 -0.00002 0.00011 0.00017 0.00028 -3.08565 D49 0.06218 -0.00002 0.00029 -0.00005 0.00024 0.06243 D50 1.13731 0.00001 0.00012 0.00024 0.00036 1.13768 D51 -1.99776 0.00000 0.00030 0.00002 0.00033 -1.99743 D52 -0.97542 0.00004 0.00025 0.00013 0.00038 -0.97504 D53 2.17269 0.00004 0.00043 -0.00009 0.00035 2.17304 D54 1.12463 0.00000 0.00011 0.00006 0.00017 1.12480 D55 -0.97652 -0.00000 0.00021 -0.00004 0.00017 -0.97635 D56 -3.06776 0.00000 0.00010 0.00009 0.00019 -3.06757 D57 -1.06627 0.00000 0.00007 0.00009 0.00016 -1.06611 D58 3.11576 0.00000 0.00016 -0.00000 0.00016 3.11592 D59 1.02452 0.00001 0.00006 0.00013 0.00018 1.02471 D60 -3.11767 -0.00000 0.00018 -0.00001 0.00017 -3.11750 D61 1.06437 -0.00001 0.00027 -0.00010 0.00017 1.06454 D62 -1.02687 -0.00000 0.00017 0.00003 0.00020 -1.02668 D63 1.93054 -0.00000 -0.00060 -0.00000 -0.00060 1.92994 D64 -1.23580 -0.00000 -0.00049 -0.00006 -0.00055 -1.23635 D65 -2.17803 -0.00000 -0.00069 0.00009 -0.00060 -2.17863 D66 0.93881 -0.00000 -0.00057 0.00003 -0.00054 0.93827 D67 -0.10809 0.00000 -0.00082 0.00023 -0.00059 -0.10868 D68 3.00875 0.00000 -0.00071 0.00017 -0.00054 3.00822 D69 0.00104 0.00000 -0.00004 -0.00004 -0.00007 0.00096 D70 -3.14020 0.00000 -0.00001 -0.00005 -0.00006 -3.14027 D71 3.13637 0.00001 -0.00021 0.00017 -0.00004 3.13633 D72 -0.00487 0.00000 -0.00019 0.00016 -0.00003 -0.00490 D73 3.13929 0.00000 -0.00007 0.00013 0.00006 3.13935 D74 0.00655 0.00000 0.00002 0.00006 0.00007 0.00663 D75 0.00379 -0.00000 0.00010 -0.00008 0.00002 0.00382 D76 -3.12895 0.00000 0.00019 -0.00015 0.00004 -3.12891 D77 -3.13899 -0.00001 0.00015 -0.00013 0.00002 -3.13897 D78 0.00278 -0.00000 0.00008 -0.00008 0.00001 0.00279 D79 0.00226 -0.00000 0.00012 -0.00012 0.00001 0.00227 D80 -3.13916 0.00000 0.00006 -0.00006 -0.00001 -3.13916 D81 -0.00025 -0.00000 0.00004 -0.00004 -0.00000 -0.00025 D82 -3.14119 0.00000 -0.00005 0.00005 0.00001 -3.14118 D83 3.13228 -0.00000 -0.00005 0.00003 -0.00002 3.13226 D84 -0.00866 0.00000 -0.00014 0.00013 -0.00001 -0.00867 D85 0.00231 -0.00000 -0.00033 0.00029 -0.00004 0.00226 D86 -3.13372 -0.00000 -0.00029 0.00009 -0.00020 -3.13392 D87 3.13809 -0.00000 0.00009 -0.00003 0.00006 3.13815 D88 0.00206 -0.00000 0.00013 -0.00023 -0.00010 0.00196 D89 -3.03215 -0.00001 -0.00091 -0.00050 -0.00141 -3.03355 D90 0.11028 -0.00001 -0.00088 -0.00052 -0.00141 0.10888 D91 0.11548 -0.00001 -0.00134 -0.00017 -0.00152 0.11397 D92 -3.02528 -0.00001 -0.00132 -0.00019 -0.00151 -3.02679 D93 3.14153 -0.00000 0.00010 -0.00010 -0.00001 3.14153 D94 0.00165 -0.00000 0.00003 -0.00001 0.00002 0.00167 D95 -0.00024 -0.00000 0.00017 -0.00016 0.00001 -0.00023 D96 -3.14012 -0.00000 0.00010 -0.00007 0.00003 -3.14009 D97 3.14071 0.00000 -0.00018 0.00018 0.00000 3.14071 D98 -0.00261 0.00000 -0.00011 0.00009 -0.00002 -0.00263 D99 -0.00153 0.00000 -0.00009 0.00009 -0.00000 -0.00153 D100 3.13834 -0.00000 -0.00002 -0.00001 -0.00003 3.13831 D101 -3.13554 -0.00000 -0.00004 -0.00005 -0.00009 -3.13563 D102 0.01485 -0.00000 -0.00006 -0.00014 -0.00020 0.01465 D103 0.00522 -0.00000 -0.00006 -0.00003 -0.00010 0.00513 D104 -3.12757 -0.00000 -0.00009 -0.00012 -0.00020 -3.12778 D105 3.13649 0.00000 0.00002 0.00006 0.00008 3.13657 D106 -0.00314 0.00000 0.00003 0.00005 0.00009 -0.00306 D107 -0.00429 0.00000 0.00004 0.00004 0.00008 -0.00421 D108 3.13926 0.00000 0.00006 0.00003 0.00009 3.13935 D109 -0.00260 0.00000 0.00004 0.00001 0.00005 -0.00255 D110 -3.14006 -0.00000 0.00001 -0.00003 -0.00001 -3.14007 D111 3.13033 0.00000 0.00006 0.00009 0.00016 3.13049 D112 -0.00713 0.00000 0.00003 0.00006 0.00009 -0.00704 D113 0.00075 -0.00000 0.00001 -0.00003 -0.00002 0.00073 D114 -3.13962 -0.00000 -0.00001 -0.00001 -0.00002 -3.13964 D115 3.14035 -0.00000 -0.00001 -0.00002 -0.00003 3.14032 D116 -0.00002 -0.00000 -0.00003 0.00001 -0.00003 -0.00005 D117 -0.00103 -0.00000 0.00000 0.00001 0.00001 -0.00102 D118 -3.14089 -0.00000 -0.00001 -0.00002 -0.00003 -3.14092 D119 3.13645 0.00000 0.00004 0.00004 0.00007 3.13653 D120 -0.00341 0.00000 0.00002 0.00001 0.00004 -0.00337 D121 0.00195 0.00000 -0.00003 0.00001 -0.00002 0.00192 D122 -3.14138 0.00000 -0.00002 0.00003 0.00002 -3.14137 D123 -3.14086 0.00000 -0.00001 -0.00002 -0.00003 -3.14089 D124 -0.00100 0.00000 0.00001 0.00001 0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000101 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007842 0.000006 NO RMS Displacement 0.001415 0.000004 NO Predicted change in Energy=-2.809093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742498 -1.719743 2.572613 2 9 0 -3.563004 -1.081727 1.750476 3 9 0 -7.003095 -1.086524 -1.415973 4 8 0 -0.860860 0.262649 -1.266248 5 7 0 -2.108873 2.032761 0.712426 6 7 0 1.543555 -1.031045 0.240564 7 7 0 -1.805414 2.729691 -0.402177 8 7 0 -3.488744 3.731367 0.712424 9 7 0 8.626777 0.976678 -1.666530 10 6 0 -1.548674 -0.219321 -0.142855 11 6 0 -0.888219 -1.573951 0.260992 12 6 0 -1.411824 0.800120 1.010888 13 6 0 -3.027446 -0.455932 -0.472222 14 6 0 -0.801580 -2.523055 -0.935342 15 6 0 0.473309 -1.396786 0.875328 16 6 0 -3.961713 -0.872625 0.475790 17 6 0 -3.505921 -0.265374 -1.769843 18 6 0 2.643022 -0.977030 1.065756 19 6 0 -5.298758 -1.091168 0.190996 20 6 0 -4.839315 -0.472452 -2.107091 21 6 0 -3.115310 2.640655 1.359196 22 6 0 2.394551 -1.317776 2.372120 23 6 0 -5.715718 -0.882124 -1.114945 24 6 0 3.936157 -0.568255 0.499597 25 6 0 -2.662611 3.736550 -0.357805 26 6 0 5.119764 -0.613650 1.249857 27 6 0 3.994317 -0.118484 -0.826818 28 6 0 6.325935 -0.216950 0.698023 29 6 0 5.196169 0.279825 -1.389228 30 6 0 6.371543 0.234099 -0.628535 31 6 0 7.614781 0.643677 -1.202040 32 1 0 -1.536312 -2.017211 1.023981 33 1 0 -0.351159 1.025364 1.149967 34 1 0 -1.821607 0.406429 1.941197 35 1 0 -0.139120 -2.106984 -1.695633 36 1 0 -1.790020 -2.680275 -1.374707 37 1 0 -0.406464 -3.491589 -0.618068 38 1 0 -1.042423 1.219962 -1.328064 39 1 0 -2.795638 0.046942 -2.527165 40 1 0 -5.987783 -1.412804 0.962666 41 1 0 -5.199576 -0.321659 -3.118370 42 1 0 -3.531327 2.263379 2.283173 43 1 0 3.077075 -1.349015 3.209286 44 1 0 -2.682498 4.498336 -1.124956 45 1 0 5.105526 -0.969755 2.274866 46 1 0 3.078240 -0.086085 -1.406119 47 1 0 7.237147 -0.256682 1.285308 48 1 0 5.232235 0.628361 -2.415985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429483 0.000000 3 F 8.735216 4.675537 0.000000 4 O 4.608415 4.267265 6.290448 0.000000 5 N 5.066745 3.590554 6.181701 2.933596 0.000000 6 N 2.560166 5.325350 8.705884 3.118547 4.790594 7 N 5.927790 4.716985 6.527416 2.779406 1.349125 8 N 7.146909 4.924321 6.331888 4.780472 2.188448 9 N 9.348950 12.825900 15.767449 9.522883 11.046670 10 C 3.856748 2.895854 5.667766 1.402639 2.473298 11 C 2.832682 3.100859 6.359364 2.388789 3.834340 12 C 3.664669 2.952273 6.380548 2.403702 1.447190 13 C 5.008065 2.370407 4.134500 2.416802 2.905299 14 C 3.916023 4.112969 6.383840 2.805915 5.017930 15 C 1.748583 4.142097 7.825787 3.019947 4.296044 16 C 5.219567 1.351857 3.588109 3.733475 3.454023 17 C 6.246693 3.614185 3.609673 2.743860 3.659894 18 C 2.536580 6.244563 9.960850 4.387736 5.635973 19 C 6.524108 2.333433 2.342463 4.863262 4.495129 20 C 7.389993 4.108650 2.353014 4.132251 4.656294 21 C 5.947112 3.769571 6.058737 4.198858 1.341925 22 C 1.712032 5.994550 10.135032 5.131585 5.853334 23 C 7.483866 3.589520 1.337810 4.990296 4.984493 24 C 3.977785 7.620089 11.117789 5.178801 6.584297 25 C 7.067762 5.335855 6.574311 4.017408 2.086844 26 C 4.704635 8.709775 12.421512 6.547255 7.716575 27 C 4.969355 8.042598 11.055644 4.889898 6.651771 28 C 6.078424 9.982315 13.523615 7.465814 8.729684 29 C 6.287260 9.403971 12.275571 6.058301 7.800857 30 C 6.763948 10.299821 13.462727 7.260519 8.772161 31 C 8.189142 11.689194 14.721469 8.484444 10.007207 32 H 2.771232 2.347426 6.058487 3.301385 4.102093 33 H 3.279576 3.887981 7.435884 2.584496 2.072644 34 H 3.390270 2.298575 6.351953 3.351330 2.058483 35 H 4.375516 4.964857 6.945048 2.514049 5.178433 36 H 4.787234 3.932632 5.451412 3.088027 5.164349 37 H 3.826225 4.623978 7.066578 3.836785 5.931850 38 H 5.200298 4.596576 6.391965 0.976337 2.441630 39 H 6.453473 4.490095 4.496908 2.319442 3.861356 40 H 6.926963 2.570955 2.606768 5.836141 5.194273 41 H 8.345668 5.192468 2.595352 4.753549 5.456256 42 H 5.849326 3.387404 6.079367 4.871622 2.131620 43 H 2.448069 6.803692 11.093771 6.175370 6.675686 44 H 8.004194 6.338810 7.067030 4.612957 3.127951 45 H 4.437020 8.685099 12.659171 7.046706 7.968932 46 H 4.894368 7.420345 10.130858 3.956979 5.990316 47 H 6.780721 10.841603 14.517922 8.506342 9.639390 48 H 7.110376 9.881297 12.395328 6.211396 8.102540 6 7 8 9 10 6 N 0.000000 7 N 5.076598 0.000000 8 N 6.944584 2.253728 0.000000 9 N 7.605260 10.653743 12.650438 0.000000 10 C 3.219905 2.971504 4.483671 10.358176 0.000000 11 C 2.491724 4.449986 5.925616 10.037738 1.560230 12 C 3.561015 2.423821 3.604841 10.391017 1.545675 13 C 4.661853 3.412691 4.376031 11.802527 1.533374 14 C 3.018031 5.374318 7.003840 10.083485 2.548211 15 C 1.296965 4.883893 6.482465 8.864164 2.551771 16 C 5.512568 4.289187 4.634267 12.902694 2.575322 17 C 5.488643 3.705759 4.704878 12.196545 2.545590 18 C 1.375749 5.973541 7.739018 6.862046 4.427774 19 C 6.842757 5.210976 5.177343 14.200243 3.864544 20 C 6.823821 4.729165 5.238873 13.551003 3.840653 21 C 6.036368 2.196859 1.321899 12.239299 3.590260 22 C 2.312994 6.458980 7.928531 7.772763 4.804241 23 C 7.386246 5.370635 5.439024 14.472959 4.329957 24 C 2.450676 6.682460 8.582609 5.392665 5.533342 25 C 6.385909 1.323072 1.352003 11.695295 4.115334 26 C 3.739273 7.865446 9.657868 4.830485 6.823724 27 C 2.824589 6.475284 8.554929 4.833651 5.585940 28 C 4.872697 8.718484 10.579098 3.508523 7.919378 29 C 4.209060 7.483199 9.579028 3.511634 6.877172 30 C 5.066102 8.552300 10.547715 2.591319 7.948038 31 C 6.461082 9.681493 11.682776 1.162229 9.264748 32 H 3.327438 4.963811 6.079079 10.931175 2.143377 33 H 2.940369 2.725572 4.166334 9.409482 2.157469 34 H 4.035195 3.299880 3.917197 11.068406 2.193018 35 H 2.781709 5.276646 7.148780 9.292511 2.821567 36 H 4.054848 5.496707 6.953483 11.043918 2.762608 37 H 3.254858 6.380281 7.965032 10.132330 3.498315 38 H 3.770266 1.928394 4.056505 9.678180 1.931980 39 H 5.258420 3.562760 4.954828 11.492461 2.703840 40 H 7.575501 6.042786 5.724535 15.040201 4.727818 41 H 7.566735 5.311193 5.833433 13.962863 4.710971 42 H 6.385914 3.226039 2.150361 12.848161 3.997540 43 H 3.356501 7.315546 8.669174 7.744780 5.823282 44 H 7.092123 2.102330 2.148078 11.857279 4.950390 45 H 4.102411 8.283330 9.919841 5.632265 7.119474 46 H 2.441264 5.725956 7.885838 5.655399 4.798117 47 H 5.840216 9.671295 11.457638 3.487921 8.901219 48 H 4.839137 7.615741 9.770929 3.493698 7.201834 11 12 13 14 15 11 C 0.000000 12 C 2.544155 0.000000 13 C 2.522670 2.527354 0.000000 14 C 1.529549 3.899193 3.072777 0.000000 15 C 1.504179 2.898017 3.867349 2.484422 0.000000 16 C 3.159804 3.096182 1.394709 3.834274 4.483726 17 C 3.562166 3.640465 1.396091 3.620356 4.910325 18 C 3.670643 4.427533 5.898401 4.273157 2.218133 19 C 4.437436 4.399710 2.449947 4.852170 5.820522 20 C 4.736273 4.805094 2.440479 4.677742 6.162239 21 C 4.891717 2.531947 3.598703 6.105912 5.423399 22 C 3.911402 4.563653 6.183131 4.754709 2.436760 23 C 5.067206 5.086513 2.796701 5.183982 6.521512 24 C 4.933858 5.543894 7.031985 5.322259 3.580356 25 C 5.633188 3.472810 4.209882 6.555886 6.140501 26 C 6.164081 6.687114 8.328714 6.594182 4.726851 27 C 5.209690 5.783368 7.038804 5.366038 4.114469 28 C 7.353670 7.810584 9.429333 7.667298 5.972995 29 C 6.571110 7.049597 8.307231 6.635897 5.499513 30 C 7.534218 7.974264 9.425581 7.690885 6.301631 31 C 8.908386 9.295220 10.723748 8.996358 7.712300 32 H 1.094832 2.820111 2.626727 2.152825 2.108460 33 H 2.799134 1.093201 3.462405 4.140371 2.573322 34 H 2.759749 1.090133 2.832367 4.230463 3.107138 35 H 2.161864 4.170886 3.544734 1.090876 2.736657 36 H 2.170878 4.236420 2.700631 1.093057 3.439864 37 H 2.163831 4.699256 4.013232 1.093086 2.718902 38 H 3.217892 2.404874 2.735216 3.771262 3.741624 39 H 3.746914 3.872988 2.128241 3.621471 4.934301 40 H 5.150133 5.083184 3.426091 5.633098 6.461702 41 H 5.619263 5.714562 3.426116 5.380903 7.020480 42 H 5.079404 2.872652 3.903941 6.381247 5.604993 43 H 4.946372 5.440768 7.184447 5.796575 3.497033 44 H 6.481741 4.455697 5.008974 7.271433 6.979450 45 H 6.351828 6.870659 8.599753 6.900151 4.857828 46 H 4.552560 5.175708 6.187759 4.605807 3.702513 47 H 8.294938 8.717617 10.415877 8.642272 6.871494 48 H 7.033942 7.477732 8.554311 6.966394 6.130362 16 17 18 19 20 16 C 0.000000 17 C 2.370520 0.000000 18 C 6.631854 6.808566 0.000000 19 C 1.384398 2.782281 7.990626 0.000000 20 C 2.757100 1.390883 8.142906 2.423860 0.000000 21 C 3.720207 4.288177 6.806772 4.478687 4.967773 22 C 6.648031 7.285532 1.372747 7.999729 8.550247 23 C 2.367924 2.385891 8.639040 1.386736 1.385737 24 C 7.903768 7.786309 1.469635 9.254854 9.154939 25 C 4.860765 4.326710 7.238377 5.527867 5.051112 26 C 9.118085 9.145618 2.510018 10.483073 10.510580 27 C 8.097155 7.560717 2.478897 9.399111 8.932941 28 C 10.310916 10.136967 3.778464 11.668539 11.515066 29 C 9.416646 8.727455 3.758349 10.701412 10.089211 30 C 10.450863 9.955719 4.270752 11.773864 11.329990 31 C 11.795317 11.172233 5.699822 13.103806 12.536721 32 H 2.737364 3.841060 4.307036 3.963259 4.806217 33 H 4.134365 4.488186 3.603025 5.466084 5.744164 34 H 2.891963 4.130381 4.755341 4.170921 5.125195 35 H 4.566283 3.838279 4.079508 5.586870 4.993278 36 H 3.377601 2.988678 5.339360 4.157875 3.835240 37 H 4.549208 4.619706 4.296235 5.509187 5.566197 38 H 4.019336 2.910363 4.913212 5.075949 4.229366 39 H 3.350085 1.084241 6.598229 3.866432 2.150080 40 H 2.152626 3.865597 8.642414 1.083365 3.409787 41 H 3.841074 2.165678 8.913067 3.399100 1.084072 42 H 3.645050 4.777256 7.078484 4.330590 5.335731 43 H 7.565943 8.324773 2.218446 8.906803 9.576088 44 H 5.748565 4.877175 7.946069 6.310238 5.506830 45 H 9.244508 9.540065 2.743342 10.611615 10.878820 46 H 7.329472 6.596637 2.663336 8.586912 7.957909 47 H 11.244962 11.169044 4.655437 12.611217 12.545751 48 H 9.754178 8.807476 4.626426 10.984304 10.136238 21 22 23 24 25 21 C 0.000000 22 C 6.859575 0.000000 23 C 5.029261 8.838885 0.000000 24 C 7.794819 2.538636 9.791014 0.000000 25 C 2.086627 7.653339 5.588101 7.925290 0.000000 26 C 8.855445 3.030191 11.093784 1.402097 9.059480 27 C 7.933366 3.772367 9.744278 1.401804 7.706877 28 C 9.886362 4.412504 12.195520 2.423598 9.876178 29 C 9.066864 4.954708 10.977005 2.423743 8.647150 30 C 9.987140 5.218114 12.148433 2.801350 9.693110 31 C 11.210830 6.623649 13.417819 4.230440 10.765843 32 H 4.929638 4.214069 4.830203 5.685276 6.023591 33 H 3.208345 3.810891 6.127547 4.619921 3.868684 34 H 2.646537 4.575431 5.115122 6.014986 4.133086 35 H 6.381988 4.856847 5.738983 4.877972 6.504205 36 H 6.127228 5.779771 4.325729 6.384571 6.555239 37 H 6.989409 4.638143 5.936697 5.352888 7.576538 38 H 3.679211 5.651926 5.128731 5.596813 3.146367 39 H 4.683304 7.266603 3.374077 7.406539 4.282176 40 H 4.983860 8.500536 2.161506 9.970570 6.270268 41 H 5.759172 9.423826 2.143417 9.829146 5.525031 42 H 1.081269 6.924494 5.119860 8.183068 3.146373 43 H 7.595127 1.080584 9.809698 2.947884 8.457607 44 H 3.131982 8.475443 6.176559 8.492120 1.081311 45 H 9.025279 2.734952 11.340098 2.163378 9.456438 46 H 7.310413 4.032317 8.834714 2.144822 6.976308 47 H 10.750507 5.075216 13.188219 3.407486 10.800506 48 H 9.379916 5.896258 11.127980 3.407687 8.730723 26 27 28 29 30 26 C 0.000000 27 C 2.413379 0.000000 28 C 1.384463 2.787701 0.000000 29 C 2.787275 1.385425 2.424824 0.000000 30 C 2.411220 2.411397 1.401885 1.400803 0.000000 31 C 3.717227 3.718796 2.451947 2.452981 1.429092 32 H 6.806200 6.133390 8.072305 7.511740 8.386499 33 H 5.712035 4.909096 6.806700 6.146233 6.998849 34 H 7.049904 6.462384 8.265381 7.768973 8.588418 35 H 6.209817 4.668434 7.148339 5.852867 7.000579 36 H 7.674920 6.349922 8.731146 7.587440 8.698360 37 H 6.504681 5.548719 7.601351 6.797628 7.734483 38 H 6.926786 5.235593 7.775760 6.309328 7.511867 39 H 8.795219 7.001574 9.678562 8.075773 9.363601 40 H 11.139961 10.223494 12.374479 11.553232 12.569691 41 H 11.209614 9.477350 12.141384 10.555720 11.849005 42 H 9.175315 8.484140 10.287387 9.674202 10.519641 43 H 2.924501 4.318064 4.259472 5.318836 5.299872 44 H 9.625353 8.123039 10.330006 8.940864 10.020269 45 H 1.085199 3.402924 2.131325 3.872370 3.388481 46 H 3.391217 1.084360 3.871958 2.149371 3.398970 47 H 2.147555 3.872483 1.084800 3.406843 2.157066 48 H 3.872162 2.148412 3.407019 1.084901 2.156025 31 32 33 34 35 31 C 0.000000 32 H 9.786623 0.000000 33 H 8.314675 3.267679 0.000000 34 H 9.948952 2.607051 1.780827 0.000000 35 H 8.242133 3.058840 4.237217 4.730174 0.000000 36 H 9.976410 2.501544 4.709147 4.530338 1.776830 37 H 9.043330 2.479247 4.850965 4.873090 1.774753 38 H 8.677279 4.031790 2.579990 3.457894 3.466935 39 H 10.511369 4.296192 4.522619 4.587399 3.519649 40 H 13.926407 4.492734 6.144207 4.650178 6.461834 41 H 12.992765 5.783897 6.598509 6.126989 5.551556 42 H 11.790075 4.887648 3.595874 2.547224 6.814547 43 H 6.634863 5.148338 4.650942 5.355999 5.914108 44 H 10.995375 6.955863 4.761507 5.185183 7.101035 45 H 4.581310 6.839290 5.917880 7.070389 6.675663 46 H 4.599392 5.561360 4.419238 5.954460 3.810415 47 H 2.672107 8.952170 7.697035 9.106643 8.168167 48 H 2.674028 8.040251 6.636860 8.294033 6.070624 36 37 38 39 40 36 H 0.000000 37 H 1.773404 0.000000 38 H 3.971515 4.807000 0.000000 39 H 3.126842 4.676965 2.426434 0.000000 40 H 4.969005 6.162076 6.052725 4.949703 0.000000 41 H 4.497610 6.266888 4.781601 2.502860 4.297292 42 H 6.391554 7.162515 4.508259 5.347260 4.614351 43 H 6.817175 5.601277 6.645108 8.327324 9.339327 44 H 7.238187 8.323230 3.671353 4.668394 7.086935 45 H 7.987103 6.716453 7.454746 9.301697 11.179430 46 H 5.516409 4.935752 4.323391 5.981378 9.463831 47 H 9.717985 8.515413 8.806899 10.737035 13.279288 48 H 7.832203 7.211201 6.395693 8.049668 11.894134 41 42 43 44 45 41 H 0.000000 42 H 6.216281 0.000000 43 H 10.468889 7.588021 0.000000 44 H 5.791523 4.163038 9.281695 0.000000 45 H 11.649126 9.222172 2.265302 10.105054 0.000000 46 H 8.456331 7.925732 4.785077 7.367636 4.294230 47 H 13.193509 11.104345 4.711803 11.261391 2.455913 48 H 10.498502 10.077469 6.340222 8.904294 4.957229 46 47 48 46 H 0.000000 47 H 4.956752 0.000000 48 H 2.483940 4.301459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758469 0.0627469 0.0597788 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.7569924865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000004 -0.000004 0.000036 Rot= 1.000000 -0.000019 0.000005 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2505 994. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250910 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000025437 -0.000008319 0.000057573 2 9 0.000001025 0.000002705 0.000003437 3 9 0.000010492 0.000000025 -0.000003352 4 8 -0.000020528 -0.000028907 -0.000002140 5 7 0.000007911 -0.000035882 -0.000037458 6 7 -0.000017339 0.000007968 -0.000034324 7 7 -0.000006442 -0.000004641 0.000035592 8 7 -0.000051146 0.000039472 0.000018943 9 7 0.000021172 0.000022020 -0.000045136 10 6 0.000022543 0.000033750 -0.000046213 11 6 -0.000003950 -0.000027938 0.000032118 12 6 0.000001106 -0.000006436 0.000031159 13 6 0.000006454 -0.000022255 0.000068439 14 6 0.000001529 0.000014735 0.000010401 15 6 -0.000001740 0.000009763 -0.000055571 16 6 0.000008257 0.000012793 -0.000037848 17 6 -0.000026895 -0.000004213 -0.000031728 18 6 0.000029388 -0.000002837 0.000017703 19 6 0.000005444 -0.000005598 0.000007539 20 6 0.000038672 0.000016322 -0.000010912 21 6 0.000004131 0.000041481 0.000000536 22 6 -0.000028430 -0.000006296 -0.000019044 23 6 -0.000032513 -0.000006903 0.000017944 24 6 -0.000022669 0.000004847 0.000002774 25 6 0.000017118 -0.000014869 0.000003182 26 6 -0.000008956 -0.000013440 0.000029337 27 6 0.000008488 -0.000000759 -0.000015120 28 6 0.000055289 0.000006968 0.000006459 29 6 -0.000019911 0.000008511 -0.000031089 30 6 -0.000014689 0.000009693 -0.000027218 31 6 -0.000025369 -0.000037275 0.000089519 32 1 -0.000004000 0.000012900 -0.000014402 33 1 -0.000004617 -0.000003395 0.000007692 34 1 0.000007450 -0.000000536 -0.000002923 35 1 0.000002820 -0.000004204 -0.000011531 36 1 0.000004107 0.000002574 0.000003093 37 1 -0.000000074 0.000005061 0.000001108 38 1 0.000011579 0.000002726 -0.000000827 39 1 -0.000006263 -0.000000458 -0.000002003 40 1 -0.000002078 -0.000000762 0.000001989 41 1 -0.000002442 0.000001235 -0.000003965 42 1 0.000011556 -0.000018857 -0.000013820 43 1 -0.000004282 -0.000006281 0.000002640 44 1 0.000000435 -0.000003709 0.000006273 45 1 0.000005083 0.000008810 -0.000015121 46 1 0.000006864 0.000002655 0.000001804 47 1 -0.000006685 -0.000001635 -0.000000019 48 1 -0.000003331 -0.000000607 0.000004509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089519 RMS 0.000021297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073127 RMS 0.000012416 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= -1.44D-07 DEPred=-2.81D-07 R= 5.12D-01 Trust test= 5.12D-01 RLast= 6.51D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00149 0.00370 0.00465 0.00681 0.00761 Eigenvalues --- 0.00973 0.01176 0.01279 0.01490 0.01651 Eigenvalues --- 0.01703 0.01715 0.01798 0.01847 0.01987 Eigenvalues --- 0.02072 0.02076 0.02138 0.02145 0.02170 Eigenvalues --- 0.02180 0.02182 0.02182 0.02192 0.02212 Eigenvalues --- 0.02217 0.02236 0.02244 0.02270 0.02273 Eigenvalues --- 0.02282 0.02382 0.02464 0.02520 0.02560 Eigenvalues --- 0.02592 0.02815 0.03873 0.04868 0.04933 Eigenvalues --- 0.05400 0.05626 0.05705 0.05793 0.05872 Eigenvalues --- 0.06475 0.06954 0.08074 0.09328 0.12813 Eigenvalues --- 0.14651 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16020 0.16055 0.16149 0.16310 0.16980 Eigenvalues --- 0.17679 0.18910 0.19932 0.21973 0.22324 Eigenvalues --- 0.22625 0.23003 0.23333 0.23673 0.24155 Eigenvalues --- 0.24330 0.24633 0.24922 0.24940 0.24999 Eigenvalues --- 0.25011 0.25178 0.25262 0.25666 0.26458 Eigenvalues --- 0.27192 0.27804 0.29063 0.29578 0.29902 Eigenvalues --- 0.31567 0.32427 0.33546 0.33732 0.34430 Eigenvalues --- 0.34444 0.34478 0.34536 0.34767 0.35176 Eigenvalues --- 0.35383 0.35404 0.35450 0.35465 0.35494 Eigenvalues --- 0.35527 0.35613 0.35838 0.35863 0.35969 Eigenvalues --- 0.36282 0.40475 0.41194 0.41697 0.42383 Eigenvalues --- 0.42939 0.43356 0.45195 0.45962 0.46113 Eigenvalues --- 0.46736 0.47002 0.47590 0.47609 0.47673 Eigenvalues --- 0.48112 0.48184 0.48762 0.49480 0.52496 Eigenvalues --- 0.53009 0.53857 0.55524 0.56881 0.60721 Eigenvalues --- 0.63258 0.65345 1.26793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.62414645D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68776 0.36313 0.20153 -0.16768 -0.11668 RFO-DIIS coefs: 0.01490 0.02528 -0.00744 -0.00080 Iteration 1 RMS(Cart)= 0.00053776 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30434 0.00005 -0.00002 0.00012 0.00009 3.30444 R2 3.23527 -0.00003 0.00005 -0.00010 -0.00005 3.23523 R3 2.55464 0.00000 0.00002 -0.00001 0.00000 2.55464 R4 2.52809 -0.00001 -0.00003 0.00001 -0.00002 2.52808 R5 2.65060 -0.00001 0.00002 -0.00004 -0.00002 2.65059 R6 1.84501 -0.00000 0.00001 -0.00001 0.00000 1.84501 R7 2.54948 -0.00004 0.00006 -0.00010 -0.00004 2.54944 R8 2.73479 0.00001 0.00000 0.00001 0.00001 2.73480 R9 2.53587 0.00002 -0.00002 0.00005 0.00003 2.53590 R10 2.45091 0.00001 -0.00003 0.00004 0.00001 2.45092 R11 2.59979 0.00003 -0.00002 0.00006 0.00004 2.59983 R12 2.50024 0.00001 -0.00000 0.00001 0.00000 2.50025 R13 2.49803 0.00001 0.00001 0.00001 0.00001 2.49804 R14 2.55492 0.00002 -0.00003 0.00006 0.00003 2.55494 R15 2.19629 0.00004 -0.00002 0.00004 0.00002 2.19631 R16 2.94841 -0.00000 0.00006 -0.00005 0.00001 2.94842 R17 2.92090 0.00002 -0.00002 0.00008 0.00006 2.92096 R18 2.89766 -0.00000 -0.00005 0.00008 0.00002 2.89768 R19 2.89043 -0.00002 0.00001 -0.00003 -0.00001 2.89042 R20 2.84249 -0.00001 0.00002 -0.00003 -0.00001 2.84247 R21 2.06893 -0.00001 0.00003 -0.00006 -0.00003 2.06890 R22 2.06585 -0.00000 0.00000 -0.00001 -0.00001 2.06584 R23 2.06005 -0.00001 0.00003 -0.00005 -0.00002 2.06003 R24 2.63562 -0.00003 -0.00003 0.00000 -0.00002 2.63560 R25 2.63823 0.00003 -0.00003 0.00008 0.00005 2.63828 R26 2.06146 0.00001 -0.00002 0.00003 0.00001 2.06147 R27 2.06558 -0.00001 0.00001 -0.00003 -0.00002 2.06556 R28 2.06563 -0.00000 0.00001 -0.00002 -0.00001 2.06562 R29 2.61613 0.00000 -0.00000 -0.00000 -0.00001 2.61613 R30 2.62839 -0.00002 0.00001 -0.00004 -0.00003 2.62836 R31 2.04892 -0.00000 0.00000 -0.00001 -0.00000 2.04891 R32 2.59412 0.00000 -0.00000 -0.00000 -0.00001 2.59411 R33 2.77721 -0.00000 0.00000 -0.00000 0.00000 2.77721 R34 2.62055 0.00000 0.00000 0.00001 0.00001 2.62057 R35 2.04726 0.00000 -0.00001 0.00001 0.00001 2.04727 R36 2.61866 0.00003 -0.00001 0.00004 0.00003 2.61870 R37 2.04860 0.00000 -0.00001 0.00002 0.00001 2.04861 R38 2.04330 -0.00001 0.00002 -0.00004 -0.00002 2.04328 R39 2.04201 -0.00000 -0.00000 0.00001 0.00000 2.04201 R40 2.64958 0.00002 -0.00003 0.00006 0.00003 2.64961 R41 2.64902 0.00002 -0.00003 0.00007 0.00005 2.64907 R42 2.04338 -0.00001 0.00002 -0.00003 -0.00001 2.04337 R43 2.61626 0.00002 -0.00001 0.00002 0.00001 2.61627 R44 2.05073 -0.00002 0.00002 -0.00005 -0.00003 2.05070 R45 2.61807 -0.00001 0.00001 -0.00003 -0.00002 2.61805 R46 2.04914 -0.00001 0.00001 -0.00003 -0.00002 2.04912 R47 2.64918 0.00000 -0.00002 0.00004 0.00002 2.64920 R48 2.04998 -0.00001 0.00001 -0.00001 -0.00001 2.04997 R49 2.64713 0.00002 -0.00002 0.00006 0.00003 2.64717 R50 2.05016 -0.00001 0.00001 -0.00001 -0.00000 2.05016 R51 2.70059 -0.00003 0.00003 -0.00008 -0.00005 2.70054 A1 1.56231 -0.00001 0.00002 -0.00005 -0.00003 1.56228 A2 1.87176 0.00002 0.00012 -0.00010 0.00002 1.87177 A3 2.09675 0.00002 0.00004 0.00001 0.00006 2.09681 A4 1.91015 -0.00002 -0.00005 0.00002 -0.00003 1.91012 A5 2.27534 -0.00000 0.00001 -0.00002 -0.00001 2.27533 A6 1.95734 -0.00002 0.00006 -0.00009 -0.00004 1.95730 A7 1.79228 0.00001 0.00014 -0.00014 0.00000 1.79228 A8 1.79041 -0.00005 0.00019 -0.00028 -0.00009 1.79032 A9 1.87346 -0.00001 0.00008 -0.00009 -0.00002 1.87345 A10 1.90475 0.00003 0.00004 0.00015 0.00019 1.90494 A11 1.93253 -0.00001 0.00004 -0.00002 0.00002 1.93255 A12 1.91979 -0.00002 0.00004 -0.00019 -0.00015 1.91964 A13 1.90695 0.00001 -0.00007 0.00001 -0.00006 1.90689 A14 1.92569 -0.00000 -0.00012 0.00013 0.00001 1.92570 A15 1.93936 0.00001 -0.00003 0.00007 0.00003 1.93939 A16 1.96775 -0.00000 0.00004 -0.00006 -0.00002 1.96773 A17 1.85597 -0.00001 0.00003 -0.00011 -0.00007 1.85589 A18 1.91905 -0.00001 0.00002 -0.00004 -0.00002 1.91903 A19 1.90433 0.00000 -0.00001 0.00004 0.00003 1.90436 A20 1.87431 0.00001 -0.00005 0.00011 0.00006 1.87437 A21 1.94462 0.00003 0.00003 0.00007 0.00010 1.94473 A22 1.89448 -0.00001 0.00004 -0.00002 0.00002 1.89450 A23 1.87816 -0.00001 -0.00003 -0.00002 -0.00004 1.87811 A24 1.89311 -0.00000 -0.00004 0.00008 0.00004 1.89315 A25 1.94500 -0.00001 -0.00004 -0.00002 -0.00006 1.94493 A26 1.90769 0.00000 0.00004 -0.00009 -0.00006 1.90763 A27 2.14851 0.00001 -0.00009 0.00012 0.00003 2.14854 A28 2.10494 0.00000 0.00005 -0.00006 -0.00001 2.10494 A29 2.02971 -0.00001 0.00003 -0.00006 -0.00002 2.02969 A30 1.92075 0.00002 -0.00010 0.00017 0.00008 1.92082 A31 1.93095 -0.00001 0.00002 -0.00004 -0.00002 1.93093 A32 1.92118 -0.00001 0.00003 -0.00007 -0.00004 1.92114 A33 1.90061 -0.00000 0.00001 -0.00002 -0.00000 1.90060 A34 1.89730 -0.00000 0.00002 -0.00003 -0.00001 1.89729 A35 1.89241 0.00000 0.00001 -0.00002 -0.00001 1.89240 A36 1.98244 0.00001 -0.00004 0.00005 0.00002 1.98245 A37 2.11067 -0.00002 0.00004 -0.00007 -0.00003 2.11064 A38 2.18984 0.00001 -0.00001 0.00002 0.00001 2.18986 A39 2.08239 -0.00001 -0.00005 0.00004 -0.00000 2.08238 A40 2.04250 -0.00001 0.00006 -0.00009 -0.00003 2.04247 A41 2.15830 0.00001 -0.00002 0.00004 0.00003 2.15833 A42 2.13365 0.00000 -0.00002 0.00003 0.00001 2.13366 A43 2.05332 0.00001 -0.00004 0.00005 0.00001 2.05333 A44 2.09618 -0.00001 0.00006 -0.00008 -0.00002 2.09616 A45 2.00029 0.00000 -0.00001 0.00001 0.00000 2.00029 A46 2.07493 0.00001 -0.00004 0.00007 0.00004 2.07497 A47 2.20796 -0.00001 0.00005 -0.00009 -0.00004 2.20791 A48 2.04916 -0.00000 0.00001 -0.00001 -0.00001 2.04916 A49 2.11132 0.00000 0.00000 0.00000 0.00001 2.11133 A50 2.12270 0.00000 -0.00001 0.00001 -0.00000 2.12270 A51 2.06771 -0.00000 0.00001 -0.00001 0.00000 2.06771 A52 2.12241 0.00000 0.00001 -0.00000 0.00000 2.12242 A53 2.09306 -0.00000 -0.00002 0.00002 -0.00001 2.09305 A54 1.92819 0.00003 -0.00008 0.00014 0.00006 1.92825 A55 2.14404 -0.00004 0.00006 -0.00017 -0.00011 2.14393 A56 2.21094 0.00001 0.00002 0.00003 0.00005 2.21098 A57 1.92238 0.00002 -0.00003 0.00007 0.00004 1.92243 A58 2.10829 -0.00002 0.00004 -0.00009 -0.00004 2.10824 A59 2.25251 -0.00000 -0.00001 0.00001 -0.00000 2.25250 A60 2.06942 0.00001 -0.00000 0.00002 0.00002 2.06944 A61 2.08595 -0.00000 0.00002 -0.00003 -0.00001 2.08594 A62 2.12782 -0.00001 -0.00001 0.00000 -0.00001 2.12781 A63 2.12662 -0.00001 0.00004 -0.00009 -0.00005 2.12657 A64 2.08320 0.00001 -0.00004 0.00007 0.00003 2.08323 A65 2.07337 0.00000 -0.00001 0.00003 0.00002 2.07339 A66 2.00371 0.00002 -0.00020 0.00026 0.00005 2.00376 A67 2.12263 -0.00001 0.00011 -0.00015 -0.00004 2.12259 A68 2.15684 -0.00001 0.00010 -0.00011 -0.00001 2.15682 A69 2.10935 -0.00000 0.00001 -0.00001 -0.00001 2.10934 A70 2.10014 0.00001 -0.00002 0.00004 0.00002 2.10017 A71 2.07366 -0.00001 0.00001 -0.00003 -0.00002 2.07365 A72 2.10872 0.00000 -0.00002 0.00003 0.00001 2.10873 A73 2.07149 0.00000 -0.00004 0.00005 0.00001 2.07151 A74 2.10297 -0.00000 0.00006 -0.00008 -0.00002 2.10295 A75 2.09175 -0.00002 0.00003 -0.00008 -0.00004 2.09171 A76 2.10079 0.00000 0.00002 -0.00003 -0.00001 2.10078 A77 2.09064 0.00001 -0.00005 0.00010 0.00005 2.09069 A78 2.09216 -0.00001 0.00005 -0.00010 -0.00005 2.09211 A79 2.10063 0.00000 0.00000 0.00000 0.00001 2.10064 A80 2.09039 0.00001 -0.00005 0.00009 0.00004 2.09044 A81 2.09101 0.00002 -0.00006 0.00013 0.00007 2.09108 A82 2.09469 -0.00003 0.00002 -0.00007 -0.00005 2.09464 A83 2.09748 0.00001 0.00004 -0.00006 -0.00002 2.09746 A84 3.13979 0.00007 0.00062 0.00033 0.00095 3.14073 A85 3.14120 -0.00000 -0.00008 0.00017 0.00009 3.14129 D1 0.00645 -0.00000 0.00003 -0.00007 -0.00004 0.00641 D2 3.12610 0.00000 -0.00004 -0.00000 -0.00004 3.12606 D3 -0.00465 0.00000 0.00004 -0.00000 0.00004 -0.00461 D4 3.13205 0.00000 0.00004 0.00003 0.00006 3.13211 D5 -2.79703 0.00001 -0.00022 0.00020 -0.00002 -2.79705 D6 -0.71699 -0.00000 -0.00011 0.00001 -0.00010 -0.71708 D7 1.40599 0.00001 -0.00020 0.00026 0.00005 1.40604 D8 3.10130 0.00001 0.00003 0.00023 0.00026 3.10156 D9 0.00181 -0.00000 0.00002 -0.00012 -0.00009 0.00171 D10 -0.99351 -0.00001 0.00013 -0.00049 -0.00036 -0.99388 D11 1.08994 -0.00000 0.00012 -0.00036 -0.00024 1.08971 D12 -3.13055 -0.00001 0.00018 -0.00050 -0.00032 -3.13087 D13 2.09597 -0.00001 0.00014 -0.00006 0.00008 2.09605 D14 -2.10376 0.00001 0.00014 0.00007 0.00021 -2.10355 D15 -0.04107 -0.00000 0.00019 -0.00007 0.00013 -0.04095 D16 -0.00716 0.00000 -0.00003 0.00020 0.00017 -0.00699 D17 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14156 D18 -3.10097 -0.00001 -0.00005 -0.00019 -0.00024 -3.10121 D19 0.04777 -0.00001 -0.00001 -0.00041 -0.00042 0.04735 D20 -0.00630 -0.00000 -0.00010 0.00013 0.00003 -0.00627 D21 -3.12478 -0.00000 -0.00002 0.00005 0.00003 -3.12475 D22 0.00263 0.00000 0.00013 -0.00013 -0.00000 0.00263 D23 -3.13372 0.00000 0.00000 0.00001 0.00001 -3.13371 D24 0.00412 -0.00000 -0.00001 -0.00000 -0.00001 0.00411 D25 3.14038 0.00000 -0.00001 0.00007 0.00006 3.14044 D26 0.00896 -0.00000 0.00003 -0.00019 -0.00016 0.00880 D27 -3.14012 0.00000 -0.00001 0.00003 0.00002 -3.14009 D28 -0.00825 0.00000 -0.00001 0.00012 0.00011 -0.00814 D29 3.13879 0.00000 -0.00001 0.00004 0.00003 3.13883 D30 -0.90734 0.00001 -0.00006 0.00006 -0.00000 -0.90734 D31 1.25612 0.00001 -0.00003 0.00001 -0.00002 1.25610 D32 -2.97759 0.00001 -0.00004 0.00003 -0.00001 -2.97759 D33 -2.97770 -0.00001 -0.00018 0.00004 -0.00014 -2.97784 D34 -0.81424 -0.00002 -0.00014 -0.00001 -0.00016 -0.81440 D35 1.23524 -0.00001 -0.00016 0.00001 -0.00015 1.23509 D36 1.18918 0.00000 -0.00000 -0.00002 -0.00002 1.18916 D37 -2.93055 -0.00000 0.00003 -0.00007 -0.00004 -2.93058 D38 -0.88107 0.00000 0.00001 -0.00004 -0.00003 -0.88109 D39 1.17220 0.00001 0.00006 0.00011 0.00017 1.17236 D40 -0.91208 0.00000 0.00001 0.00004 0.00006 -0.91202 D41 -3.01290 0.00001 0.00002 0.00012 0.00014 -3.01276 D42 -3.05996 0.00001 0.00020 -0.00003 0.00017 -3.05978 D43 1.13895 -0.00000 0.00016 -0.00009 0.00006 1.13901 D44 -0.96187 0.00001 0.00016 -0.00002 0.00014 -0.96173 D45 -0.95491 -0.00000 0.00006 -0.00005 0.00001 -0.95490 D46 -3.03919 -0.00001 0.00002 -0.00012 -0.00010 -3.03929 D47 1.14318 -0.00000 0.00002 -0.00004 -0.00002 1.14315 D48 -3.08565 -0.00001 0.00047 -0.00017 0.00031 -3.08535 D49 0.06243 -0.00001 0.00042 -0.00010 0.00032 0.06275 D50 1.13768 -0.00000 0.00040 -0.00004 0.00035 1.13803 D51 -1.99743 -0.00000 0.00035 0.00002 0.00037 -1.99707 D52 -0.97504 0.00002 0.00047 0.00010 0.00057 -0.97447 D53 2.17304 0.00003 0.00042 0.00016 0.00058 2.17362 D54 1.12480 0.00000 0.00007 -0.00007 -0.00000 1.12479 D55 -0.97635 -0.00000 0.00010 -0.00014 -0.00004 -0.97639 D56 -3.06757 0.00000 0.00005 -0.00004 0.00001 -3.06756 D57 -1.06611 0.00000 0.00002 -0.00001 0.00002 -1.06610 D58 3.11592 0.00000 0.00006 -0.00007 -0.00002 3.11591 D59 1.02471 0.00000 0.00001 0.00002 0.00003 1.02474 D60 -3.11750 -0.00000 0.00008 -0.00014 -0.00006 -3.11756 D61 1.06454 -0.00001 0.00011 -0.00020 -0.00009 1.06445 D62 -1.02668 -0.00000 0.00006 -0.00011 -0.00005 -1.02672 D63 1.92994 -0.00000 -0.00002 -0.00003 -0.00005 1.92989 D64 -1.23635 -0.00000 -0.00010 0.00005 -0.00005 -1.23640 D65 -2.17863 0.00000 -0.00002 -0.00002 -0.00003 -2.17867 D66 0.93827 0.00000 -0.00010 0.00006 -0.00004 0.93823 D67 -0.10868 0.00000 -0.00005 0.00007 0.00002 -0.10866 D68 3.00822 0.00000 -0.00013 0.00015 0.00002 3.00824 D69 0.00096 0.00000 0.00005 -0.00001 0.00004 0.00101 D70 -3.14027 0.00000 -0.00003 0.00008 0.00005 -3.14022 D71 3.13633 0.00000 0.00010 -0.00007 0.00003 3.13636 D72 -0.00490 0.00000 0.00002 0.00001 0.00003 -0.00487 D73 3.13935 -0.00000 -0.00002 0.00001 -0.00001 3.13934 D74 0.00663 0.00000 0.00002 -0.00005 -0.00003 0.00660 D75 0.00382 -0.00000 -0.00007 0.00007 0.00000 0.00382 D76 -3.12891 0.00000 -0.00003 0.00001 -0.00001 -3.12892 D77 -3.13897 -0.00000 -0.00005 0.00002 -0.00003 -3.13900 D78 0.00279 -0.00000 -0.00005 0.00004 -0.00001 0.00277 D79 0.00227 -0.00000 0.00003 -0.00007 -0.00004 0.00223 D80 -3.13916 -0.00000 0.00003 -0.00005 -0.00001 -3.13918 D81 -0.00025 -0.00000 0.00006 -0.00010 -0.00004 -0.00029 D82 -3.14118 0.00000 0.00001 0.00001 0.00001 -3.14117 D83 3.13226 -0.00000 0.00002 -0.00004 -0.00002 3.13224 D84 -0.00867 0.00000 -0.00003 0.00006 0.00003 -0.00864 D85 0.00226 -0.00000 -0.00010 0.00007 -0.00003 0.00223 D86 -3.13392 -0.00000 -0.00010 0.00004 -0.00006 -3.13398 D87 3.13815 -0.00000 0.00003 -0.00008 -0.00004 3.13810 D88 0.00196 -0.00000 0.00004 -0.00011 -0.00007 0.00189 D89 -3.03355 -0.00001 0.00002 -0.00041 -0.00039 -3.03394 D90 0.10888 -0.00001 0.00005 -0.00049 -0.00043 0.10844 D91 0.11397 -0.00000 -0.00012 -0.00025 -0.00037 0.11359 D92 -3.02679 -0.00001 -0.00009 -0.00034 -0.00042 -3.02721 D93 3.14153 -0.00000 0.00005 -0.00009 -0.00004 3.14149 D94 0.00167 -0.00000 -0.00003 0.00004 0.00000 0.00167 D95 -0.00023 -0.00000 0.00005 -0.00011 -0.00006 -0.00029 D96 -3.14009 -0.00000 -0.00004 0.00002 -0.00002 -3.14011 D97 3.14071 0.00000 -0.00010 0.00017 0.00007 3.14079 D98 -0.00263 0.00000 -0.00001 0.00004 0.00003 -0.00259 D99 -0.00153 0.00000 -0.00004 0.00006 0.00002 -0.00151 D100 3.13831 -0.00000 0.00004 -0.00006 -0.00002 3.13830 D101 -3.13563 -0.00000 0.00002 -0.00008 -0.00005 -3.13568 D102 0.01465 -0.00000 0.00004 -0.00014 -0.00010 0.01455 D103 0.00513 0.00000 -0.00001 0.00001 -0.00001 0.00512 D104 -3.12778 -0.00000 0.00000 -0.00006 -0.00006 -3.12783 D105 3.13657 0.00000 -0.00003 0.00008 0.00005 3.13662 D106 -0.00306 0.00000 -0.00002 0.00008 0.00006 -0.00300 D107 -0.00421 -0.00000 0.00001 -0.00000 0.00000 -0.00421 D108 3.13935 0.00000 0.00001 0.00000 0.00001 3.13936 D109 -0.00255 -0.00000 0.00001 -0.00001 0.00000 -0.00254 D110 -3.14007 -0.00000 0.00001 -0.00002 -0.00001 -3.14008 D111 3.13049 0.00000 -0.00001 0.00006 0.00005 3.13054 D112 -0.00704 0.00000 -0.00001 0.00005 0.00004 -0.00700 D113 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14032 0.00000 -0.00000 -0.00000 -0.00001 3.14032 D116 -0.00005 -0.00000 -0.00000 -0.00001 -0.00001 -0.00006 D117 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D118 -3.14092 0.00000 -0.00001 0.00001 0.00000 -3.14092 D119 3.13653 0.00000 0.00000 0.00001 0.00002 3.13654 D120 -0.00337 0.00000 -0.00000 0.00002 0.00001 -0.00336 D121 0.00192 -0.00000 -0.00001 0.00000 -0.00000 0.00192 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14089 0.00000 -0.00000 0.00000 -0.00000 -3.14089 D124 -0.00099 -0.00000 0.00000 -0.00000 0.00000 -0.00099 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.002800 0.000006 NO RMS Displacement 0.000538 0.000004 NO Predicted change in Energy=-1.175772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742447 -1.719375 2.572540 2 9 0 -3.563235 -1.080776 1.750472 3 9 0 -7.003023 -1.086965 -1.416294 4 8 0 -0.860862 0.262681 -1.266468 5 7 0 -2.109057 2.032777 0.712729 6 7 0 1.543542 -1.030927 0.240362 7 7 0 -1.805488 2.730242 -0.401483 8 7 0 -3.488893 3.731496 0.713489 9 7 0 8.626607 0.976286 -1.667278 10 6 0 -1.548692 -0.219202 -0.143058 11 6 0 -0.888241 -1.573817 0.260867 12 6 0 -1.411905 0.800106 1.010854 13 6 0 -3.027459 -0.455924 -0.472428 14 6 0 -0.801583 -2.523019 -0.935379 15 6 0 0.473287 -1.396590 0.875167 16 6 0 -3.961816 -0.872217 0.475655 17 6 0 -3.505846 -0.265889 -1.770188 18 6 0 2.643006 -0.976881 1.065593 19 6 0 -5.298832 -1.090902 0.190849 20 6 0 -4.839202 -0.473083 -2.107458 21 6 0 -3.115441 2.640495 1.359776 22 6 0 2.394492 -1.317514 2.371976 23 6 0 -5.715696 -0.882383 -1.115214 24 6 0 3.936192 -0.568183 0.499493 25 6 0 -2.662637 3.737126 -0.356662 26 6 0 5.119656 -0.613163 1.250037 27 6 0 3.994580 -0.118979 -0.827131 28 6 0 6.325917 -0.216613 0.698279 29 6 0 5.196496 0.279176 -1.389482 30 6 0 6.371710 0.233853 -0.628485 31 6 0 7.615021 0.643261 -1.201886 32 1 0 -1.536376 -2.016960 1.023867 33 1 0 -0.351264 1.025386 1.150038 34 1 0 -1.821654 0.406191 1.941071 35 1 0 -0.139126 -2.107072 -1.695750 36 1 0 -1.790023 -2.680297 -1.374702 37 1 0 -0.406475 -3.491507 -0.617973 38 1 0 -1.042417 1.219990 -1.328374 39 1 0 -2.795520 0.046123 -2.527590 40 1 0 -5.987919 -1.412229 0.962599 41 1 0 -5.199382 -0.322710 -3.118835 42 1 0 -3.531471 2.262718 2.283530 43 1 0 3.077005 -1.348752 3.209154 44 1 0 -2.682437 4.499247 -1.123474 45 1 0 5.105242 -0.968765 2.275202 46 1 0 3.078631 -0.086894 -1.406632 47 1 0 7.237002 -0.256010 1.285780 48 1 0 5.232736 0.627263 -2.416384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429729 0.000000 3 F 8.735162 4.675531 0.000000 4 O 4.608377 4.267274 6.290480 0.000000 5 N 5.066421 3.589674 6.181944 2.934016 0.000000 6 N 2.560229 5.325607 8.705827 3.118512 4.790709 7 N 5.927553 4.716402 6.528038 2.780176 1.349103 8 N 7.146489 4.923294 6.332665 4.781156 2.188514 9 N 9.348937 12.825941 15.767224 9.522707 11.046949 10 C 3.856723 2.895885 5.667793 1.402631 2.473416 11 C 2.832695 3.101226 6.359281 2.388772 3.834330 12 C 3.664408 2.951775 6.380649 2.403887 1.447196 13 C 5.008027 2.370396 4.134514 2.416824 2.905458 14 C 3.916040 4.113463 6.383682 2.805933 5.018069 15 C 1.748632 4.142392 7.825719 3.019890 4.295979 16 C 5.219645 1.351859 3.588109 3.733484 3.453680 17 C 6.246592 3.614191 3.609661 2.743914 3.660568 18 C 2.536595 6.244781 9.960811 4.387723 5.636014 19 C 6.524146 2.333414 2.342476 4.863285 4.494930 20 C 7.389887 4.108650 2.353015 4.132288 4.656874 21 C 5.946643 3.768425 6.059193 4.199319 1.341939 22 C 1.712008 5.994733 10.134960 5.131532 5.853161 23 C 7.483829 3.589513 1.337802 4.990337 4.984715 24 C 3.977785 7.620308 11.117814 5.178868 6.584488 25 C 7.067406 5.335098 6.575228 4.018197 2.086828 26 C 4.704539 8.709862 12.421480 6.547251 7.716475 27 C 4.969447 8.042988 11.055830 4.890194 6.652488 28 C 6.078346 9.982446 13.523667 7.465906 8.729762 29 C 6.287319 9.404343 12.275802 6.058629 7.801635 30 C 6.763894 10.300039 13.462863 7.260712 8.772592 31 C 8.189055 11.689403 14.721646 8.484669 10.007707 32 H 2.771277 2.347883 6.058342 3.301321 4.101845 33 H 3.279242 3.887569 7.435992 2.584746 2.072658 34 H 3.389896 2.297935 6.352008 3.351422 2.058448 35 H 4.375590 4.965305 6.944911 2.514143 5.178778 36 H 4.787222 3.933123 5.451221 3.088070 5.164515 37 H 3.826206 4.624531 7.066370 3.836788 5.931885 38 H 5.200264 4.596449 6.392073 0.976338 2.442220 39 H 6.453335 4.490112 4.496882 2.319532 3.862343 40 H 6.927054 2.570933 2.606792 5.836161 5.193849 41 H 8.345523 5.192474 2.595352 4.753599 5.457042 42 H 5.848673 3.385869 6.079534 4.871836 2.131561 43 H 2.448020 6.803849 11.093704 6.175331 6.675486 44 H 8.003851 6.338141 7.068166 4.613792 3.127920 45 H 4.436869 8.685067 12.659036 7.046580 7.968481 46 H 4.894544 7.420882 10.131139 3.957455 5.991393 47 H 6.780592 10.841646 14.517920 8.506375 9.639281 48 H 7.110469 9.881760 12.395666 6.211856 8.103625 6 7 8 9 10 6 N 0.000000 7 N 5.076846 0.000000 8 N 6.944777 2.253779 0.000000 9 N 7.605117 10.653977 12.650872 0.000000 10 C 3.219910 2.971860 4.483979 10.358047 0.000000 11 C 2.491731 4.450279 5.925757 10.037585 1.560235 12 C 3.561041 2.423846 3.604906 10.391110 1.545707 13 C 4.661840 3.413195 4.376506 11.802379 1.533387 14 C 3.017999 5.374907 7.004238 10.083232 2.548238 15 C 1.296971 4.883994 6.482458 8.864039 2.551749 16 C 5.512669 4.289153 4.634047 12.902616 2.575345 17 C 5.488526 3.706936 4.706169 12.196312 2.545621 18 C 1.375772 5.973623 7.739055 6.861991 4.427781 19 C 6.842816 5.211089 5.177312 14.200132 3.864570 20 C 6.823699 4.730229 5.240187 13.550736 3.840674 21 C 6.036436 2.196830 1.321906 12.239622 3.590415 22 C 2.313012 6.458811 7.928259 7.772796 4.804204 23 C 7.386217 5.371239 5.439733 14.472771 4.329991 24 C 2.450725 6.682683 8.582826 5.392613 5.533408 25 C 6.386134 1.323075 1.352018 11.695597 4.115705 26 C 3.739326 7.865335 9.657694 4.830712 6.823693 27 C 2.824673 6.476113 8.555819 4.833335 5.586221 28 C 4.872772 8.718554 10.579144 3.508852 7.919427 29 C 4.209136 7.484093 9.580030 3.511239 6.877464 30 C 5.066139 8.552780 10.548264 2.591305 7.948186 31 C 6.461102 9.682052 11.683440 1.162240 9.264912 32 H 3.327467 4.963867 6.078931 10.931057 2.143315 33 H 2.940446 2.725531 4.166332 9.409668 2.157528 34 H 4.035129 3.299854 3.917180 11.068484 2.192993 35 H 2.781725 5.277452 7.149423 9.292254 2.821664 36 H 4.054813 5.497393 6.953976 11.043658 2.762640 37 H 3.254806 6.380774 7.965291 10.132068 3.498312 38 H 3.770245 1.929317 4.057352 9.678031 1.931984 39 H 5.258238 3.564406 4.956545 11.492186 2.703882 40 H 7.575614 6.042641 5.724080 15.040134 4.727846 41 H 7.566558 5.312536 5.835158 13.962535 4.710998 42 H 6.385797 3.225971 2.150383 12.848450 3.997457 43 H 3.356523 7.315302 8.668811 7.744899 5.823253 44 H 7.092375 2.102306 2.148080 11.857549 4.950794 45 H 4.102456 8.282844 9.919202 5.632618 7.119316 46 H 2.441369 5.727233 7.887165 5.654939 4.798566 47 H 5.840280 9.671152 11.457423 3.488568 8.901199 48 H 4.839219 7.617017 9.772368 3.493042 7.202241 11 12 13 14 15 11 C 0.000000 12 C 2.544055 0.000000 13 C 2.522630 2.527400 0.000000 14 C 1.529542 3.899163 3.072740 0.000000 15 C 1.504172 2.897902 3.867310 2.484393 0.000000 16 C 3.159942 3.095989 1.394698 3.834480 4.483828 17 C 3.561982 3.640759 1.396119 3.620025 4.910182 18 C 3.670644 4.427526 5.898397 4.273128 2.218130 19 C 4.437501 4.399604 2.449952 4.852277 5.820575 20 C 4.736103 4.805335 2.440498 4.677432 6.162098 21 C 4.891671 2.531958 3.598961 6.106026 5.423271 22 C 3.911369 4.563510 6.183083 4.754653 2.436743 23 C 5.067149 5.086605 2.796723 5.183873 6.521467 24 C 4.933903 5.543992 7.032046 5.322288 3.580377 25 C 5.633466 3.472825 4.210482 6.556512 6.140558 26 C 6.164101 6.686990 8.328691 6.594290 4.726842 27 C 5.209821 5.783856 7.039061 5.366033 4.114561 28 C 7.353735 7.810590 9.429394 7.667438 5.973015 29 C 6.571245 7.050102 8.307515 6.635921 5.499593 30 C 7.534289 7.974505 9.425737 7.690946 6.301643 31 C 8.908454 9.295495 10.723932 8.996420 7.712296 32 H 1.094816 2.819845 2.626607 2.152826 2.108486 33 H 2.799076 1.093198 3.462469 4.140402 2.573209 34 H 2.759488 1.090123 2.832346 4.230222 3.106915 35 H 2.161917 4.171014 3.544753 1.090883 2.736686 36 H 2.170851 4.236397 2.700589 1.093049 3.439823 37 H 2.163791 4.699140 4.013167 1.093081 2.718847 38 H 3.217890 2.405163 2.735274 3.771282 3.741583 39 H 3.746654 3.873431 2.128272 3.620969 4.934093 40 H 5.150267 5.082977 3.426097 5.633316 6.461816 41 H 5.619038 5.714895 3.426144 5.380472 7.020288 42 H 5.079058 2.872542 3.903888 6.380983 5.604650 43 H 4.946335 5.440628 7.184405 5.796508 3.497018 44 H 6.482103 4.455699 5.009653 7.272222 6.979546 45 H 6.351809 6.870276 8.599611 6.900298 4.857792 46 H 4.552754 5.176477 6.188154 4.605740 3.702664 47 H 8.294977 8.717486 10.415873 8.642437 6.871489 48 H 7.034116 7.478441 8.554711 6.966394 6.130468 16 17 18 19 20 16 C 0.000000 17 C 2.370516 0.000000 18 C 6.631942 6.808491 0.000000 19 C 1.384395 2.782285 7.990680 0.000000 20 C 2.757097 1.390869 8.142819 2.423876 0.000000 21 C 3.719834 4.289074 6.806737 4.478494 4.968645 22 C 6.648080 7.285425 1.372744 7.999743 8.550129 23 C 2.367924 2.385894 8.639025 1.386743 1.385755 24 C 7.903893 7.786319 1.469637 9.254953 9.154931 25 C 4.860726 4.328185 7.238405 5.528033 5.052581 26 C 9.118109 9.145581 2.510001 10.483082 10.510530 27 C 8.097460 7.560909 2.478941 9.399384 8.933103 28 C 10.311005 10.137028 3.778460 11.668618 11.515113 29 C 9.416959 8.727703 3.758375 10.701704 10.089431 30 C 10.451041 9.955870 4.270715 11.774031 11.330122 31 C 11.795506 11.172431 5.699759 13.103993 12.536904 32 H 2.737468 3.840808 4.307057 3.963279 4.805977 33 H 4.134219 4.488485 3.603034 5.465999 5.744412 34 H 2.891724 4.130574 4.755264 4.170771 5.125359 35 H 4.566489 3.838007 4.079536 5.586986 4.993008 36 H 3.377818 2.988281 5.339327 4.157988 3.834869 37 H 4.549412 4.619341 4.296170 5.509287 5.565834 38 H 4.019296 2.910588 4.913213 5.075956 4.229544 39 H 3.350085 1.084239 6.598112 3.866433 2.150051 40 H 2.152631 3.865605 8.642511 1.083370 3.409809 41 H 3.841078 2.165673 8.912936 3.399120 1.084078 42 H 3.644369 4.777775 7.078315 4.330086 5.336247 43 H 7.565983 8.324685 2.218445 8.906812 9.575985 44 H 5.748622 4.878808 7.946090 6.310526 5.508532 45 H 9.244416 9.539919 2.743324 10.611513 10.878666 46 H 7.329913 6.596935 2.663408 8.587308 7.958164 47 H 11.244978 11.169057 4.655420 12.611227 12.545751 48 H 9.754594 8.807843 4.626461 10.984701 10.136573 21 22 23 24 25 21 C 0.000000 22 C 6.859281 0.000000 23 C 5.029669 8.838833 0.000000 24 C 7.794948 2.538608 9.791064 0.000000 25 C 2.086573 7.653064 5.588957 7.925479 0.000000 26 C 8.855233 3.030079 11.093771 1.402115 9.059281 27 C 7.934082 3.772407 9.744498 1.401829 7.707751 28 C 9.886349 4.412409 12.195592 2.423614 9.876186 29 C 9.067665 4.954716 10.977266 2.423760 8.648127 30 C 9.987549 5.218023 12.148591 2.801311 9.693618 31 C 11.211328 6.623523 13.418015 4.230375 10.766460 32 H 4.929317 4.214064 4.830078 5.685325 6.023605 33 H 3.208308 3.810707 6.127649 4.620059 3.868607 34 H 2.646489 4.575229 5.115161 6.015009 4.133033 35 H 6.382326 4.856853 5.738904 4.878062 6.505068 36 H 6.127392 5.779700 4.325591 6.384604 6.556003 37 H 6.989380 4.638044 5.936548 5.352879 7.577050 38 H 3.679865 5.651890 5.128835 5.596892 3.147270 39 H 4.684520 7.266463 3.374071 7.406521 4.284167 40 H 4.983318 8.500595 2.161515 9.970700 6.270072 41 H 5.760326 9.423670 2.143435 9.829103 5.526929 42 H 1.081258 6.924083 5.119957 8.183079 3.146325 43 H 7.594780 1.080587 9.809651 2.947838 8.457227 44 H 3.131929 8.475146 6.177595 8.492298 1.081306 45 H 9.024655 2.734805 11.339978 2.163397 9.455795 46 H 7.311510 4.032412 8.835039 2.144846 6.977658 47 H 10.750269 5.075088 13.188233 3.407499 10.800259 48 H 9.381073 5.896285 11.128353 3.407706 8.732159 26 27 28 29 30 26 C 0.000000 27 C 2.413429 0.000000 28 C 1.384469 2.787748 0.000000 29 C 2.787334 1.385413 2.424901 0.000000 30 C 2.411206 2.411368 1.401898 1.400821 0.000000 31 C 3.717172 3.718743 2.451897 2.452961 1.429065 32 H 6.806215 6.133514 8.072354 7.511861 8.386551 33 H 5.711901 4.909698 6.806717 6.146839 6.999146 34 H 7.049709 6.462764 8.265309 7.769372 8.588569 35 H 6.210010 4.668463 7.148566 5.852935 7.000712 36 H 7.675022 6.349946 8.731293 7.587499 8.698448 37 H 6.504803 5.548602 7.601484 6.797541 7.734482 38 H 6.926745 5.235974 7.775828 6.309747 7.512096 39 H 8.795177 7.001735 9.678630 8.076009 9.363757 40 H 11.139989 10.223792 12.374567 11.553539 12.569867 41 H 11.209547 9.477465 12.141422 10.555908 11.849125 42 H 9.175010 8.484700 10.287284 9.674858 10.519939 43 H 2.924321 4.318087 4.259303 5.318820 5.299734 44 H 9.625121 8.123940 10.329984 8.941888 10.020787 45 H 1.085184 3.402966 2.131306 3.872414 3.388455 46 H 3.391258 1.084350 3.871995 2.149338 3.398935 47 H 2.147554 3.872527 1.084797 3.406921 2.157106 48 H 3.872220 2.148402 3.407095 1.084899 2.156065 31 32 33 34 35 31 C 0.000000 32 H 9.786665 0.000000 33 H 8.315003 3.267457 0.000000 34 H 9.949132 2.606589 1.780781 0.000000 35 H 8.242272 3.058880 4.237429 4.730102 0.000000 36 H 9.976511 2.501497 4.709185 4.530095 1.776828 37 H 9.043322 2.479235 4.850900 4.872729 1.774750 38 H 8.677549 4.031734 2.580327 3.458143 3.467023 39 H 10.511586 4.295883 4.523084 4.587701 3.519181 40 H 13.926594 4.492849 6.144019 4.649927 6.462043 41 H 12.992949 5.783604 6.598855 6.127234 5.551153 42 H 11.790465 4.887003 3.595763 2.547047 6.814524 43 H 6.634680 5.148326 4.650755 5.355812 5.914105 44 H 10.996019 6.955968 4.761401 5.185123 7.102070 45 H 4.581240 6.839272 5.917440 7.069939 6.675898 46 H 4.599336 5.561543 4.420170 5.955085 3.810337 47 H 2.672090 8.952189 7.696894 9.106435 8.168428 48 H 2.674051 8.040405 6.637690 8.294619 6.070651 36 37 38 39 40 36 H 0.000000 37 H 1.773388 0.000000 38 H 3.971562 4.807005 0.000000 39 H 3.126267 4.676431 2.426820 0.000000 40 H 4.969235 6.162314 6.052696 4.949709 0.000000 41 H 4.497104 6.266381 4.781844 2.502830 4.297319 42 H 6.391299 7.162082 4.508716 5.348064 4.613483 43 H 6.817090 5.601155 6.645091 8.327213 9.339373 44 H 7.239156 8.323923 3.672217 4.670615 7.086851 45 H 7.987229 6.716675 7.454537 9.301552 11.179347 46 H 5.516389 4.935518 4.324015 5.981629 9.464253 47 H 9.718154 8.515601 8.806881 10.737066 13.279300 48 H 7.832253 7.211050 6.396298 8.050030 11.894542 41 42 43 44 45 41 H 0.000000 42 H 6.217066 0.000000 43 H 10.468753 7.587586 0.000000 44 H 5.793768 4.163003 9.281269 0.000000 45 H 11.648961 9.221463 2.265039 10.104361 0.000000 46 H 8.456520 7.926627 4.785161 7.369042 4.294270 47 H 13.193510 11.104031 4.711584 11.261095 2.455886 48 H 10.498807 10.078454 6.340228 8.905832 4.957272 46 47 48 46 H 0.000000 47 H 4.956786 0.000000 48 H 2.483906 4.301543 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758302 0.0627431 0.0597797 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.7223795765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000024 0.000090 -0.000014 Rot= 1.000000 -0.000006 -0.000003 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3342 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3397 3182. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250921 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016273 -0.000010207 0.000031760 2 9 0.000000253 -0.000004568 0.000005556 3 9 0.000005759 0.000001420 -0.000001960 4 8 -0.000031767 0.000019146 0.000008689 5 7 0.000007858 -0.000014693 -0.000021360 6 7 -0.000013911 0.000000144 -0.000012078 7 7 -0.000000977 -0.000013697 0.000008529 8 7 -0.000010675 0.000018809 0.000022827 9 7 0.000016652 0.000009965 -0.000001951 10 6 0.000007075 0.000020908 -0.000020159 11 6 0.000003304 -0.000013381 0.000014275 12 6 -0.000000805 0.000002639 0.000009365 13 6 0.000005810 -0.000006343 0.000041817 14 6 0.000000799 0.000011186 0.000010138 15 6 0.000003648 0.000007070 -0.000040133 16 6 0.000011057 0.000010518 -0.000030399 17 6 -0.000012989 -0.000002358 -0.000013564 18 6 0.000023572 0.000003621 0.000009456 19 6 -0.000006064 -0.000002784 -0.000004538 20 6 0.000022920 0.000008245 -0.000006168 21 6 -0.000011841 0.000013618 0.000003267 22 6 -0.000018074 -0.000003353 -0.000011268 23 6 -0.000017330 -0.000007480 0.000016565 24 6 -0.000013272 0.000000953 -0.000003081 25 6 0.000011330 -0.000014095 -0.000013180 26 6 -0.000012981 -0.000005504 0.000009764 27 6 0.000004283 -0.000008507 0.000009893 28 6 0.000023909 0.000007241 -0.000009071 29 6 -0.000002925 0.000007324 -0.000015830 30 6 0.000001839 0.000000299 0.000015743 31 6 -0.000022289 -0.000012587 -0.000000904 32 1 -0.000005510 0.000002464 -0.000004745 33 1 -0.000003013 0.000000391 -0.000000293 34 1 0.000007395 -0.000003449 -0.000001337 35 1 0.000000612 -0.000001723 -0.000004107 36 1 -0.000000440 0.000000770 -0.000000681 37 1 0.000001695 0.000000590 -0.000000576 38 1 0.000013561 -0.000012149 0.000006295 39 1 -0.000002397 0.000001492 -0.000001574 40 1 0.000000838 0.000000123 -0.000000205 41 1 -0.000000951 0.000001056 0.000000460 42 1 0.000003354 -0.000014586 -0.000004974 43 1 -0.000004026 -0.000004613 -0.000000266 44 1 -0.000000345 0.000000531 0.000004018 45 1 0.000002125 0.000004238 -0.000006791 46 1 -0.000000596 0.000001414 0.000000515 47 1 -0.000003711 -0.000000114 -0.000002859 48 1 0.000000968 0.000000014 0.000005120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041817 RMS 0.000011517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035174 RMS 0.000006443 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= -1.04D-07 DEPred=-1.18D-07 R= 8.85D-01 Trust test= 8.85D-01 RLast= 1.98D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00224 0.00369 0.00468 0.00672 0.00754 Eigenvalues --- 0.00961 0.01111 0.01279 0.01501 0.01620 Eigenvalues --- 0.01705 0.01736 0.01794 0.01935 0.02024 Eigenvalues --- 0.02070 0.02078 0.02138 0.02144 0.02173 Eigenvalues --- 0.02179 0.02181 0.02182 0.02194 0.02212 Eigenvalues --- 0.02217 0.02235 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02389 0.02462 0.02519 0.02546 Eigenvalues --- 0.02746 0.02916 0.03872 0.04856 0.04928 Eigenvalues --- 0.05396 0.05625 0.05707 0.05849 0.05898 Eigenvalues --- 0.06740 0.08018 0.08158 0.09356 0.12796 Eigenvalues --- 0.14606 0.15761 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16006 0.16029 0.16077 0.16365 0.16852 Eigenvalues --- 0.17801 0.18848 0.19961 0.21973 0.22319 Eigenvalues --- 0.22570 0.23164 0.23324 0.23583 0.24130 Eigenvalues --- 0.24334 0.24636 0.24826 0.24938 0.24993 Eigenvalues --- 0.25005 0.25160 0.25680 0.25839 0.26639 Eigenvalues --- 0.27055 0.27825 0.28921 0.29532 0.30495 Eigenvalues --- 0.31791 0.33050 0.33247 0.34424 0.34436 Eigenvalues --- 0.34483 0.34559 0.34752 0.34838 0.35317 Eigenvalues --- 0.35340 0.35400 0.35408 0.35471 0.35512 Eigenvalues --- 0.35539 0.35618 0.35842 0.35892 0.36042 Eigenvalues --- 0.36131 0.41068 0.41683 0.42301 0.42523 Eigenvalues --- 0.42908 0.43408 0.45233 0.45480 0.46389 Eigenvalues --- 0.46736 0.46901 0.47555 0.47615 0.47723 Eigenvalues --- 0.48155 0.48776 0.49072 0.49844 0.52240 Eigenvalues --- 0.53362 0.54622 0.55815 0.56843 0.60649 Eigenvalues --- 0.63328 0.65279 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.81089441D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42525 -0.17126 -0.19880 -0.12547 0.03876 RFO-DIIS coefs: 0.02180 0.00309 0.00462 0.00202 0.00000 Iteration 1 RMS(Cart)= 0.00061131 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30444 0.00003 0.00004 0.00008 0.00011 3.30455 R2 3.23523 -0.00002 -0.00003 -0.00002 -0.00005 3.23518 R3 2.55464 0.00001 -0.00001 0.00002 0.00001 2.55466 R4 2.52808 -0.00001 0.00000 -0.00003 -0.00003 2.52805 R5 2.65059 -0.00002 0.00000 -0.00004 -0.00004 2.65055 R6 1.84501 -0.00002 0.00001 -0.00003 -0.00002 1.84499 R7 2.54944 -0.00002 -0.00002 -0.00002 -0.00004 2.54940 R8 2.73480 -0.00002 0.00002 -0.00004 -0.00002 2.73478 R9 2.53590 0.00001 0.00001 0.00001 0.00002 2.53592 R10 2.45092 -0.00000 0.00002 -0.00003 -0.00000 2.45092 R11 2.59983 0.00002 0.00004 0.00001 0.00004 2.59987 R12 2.50025 -0.00000 -0.00000 0.00000 -0.00000 2.50025 R13 2.49804 0.00000 0.00002 -0.00001 0.00001 2.49805 R14 2.55494 0.00002 0.00003 0.00001 0.00004 2.55498 R15 2.19631 0.00002 0.00002 0.00000 0.00002 2.19633 R16 2.94842 0.00001 0.00003 0.00001 0.00004 2.94846 R17 2.92096 -0.00002 0.00004 -0.00007 -0.00003 2.92093 R18 2.89768 -0.00001 0.00005 -0.00006 -0.00001 2.89767 R19 2.89042 -0.00001 0.00001 -0.00004 -0.00003 2.89038 R20 2.84247 -0.00001 0.00001 -0.00002 -0.00002 2.84246 R21 2.06890 -0.00000 -0.00004 0.00003 -0.00001 2.06889 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00001 2.06584 R23 2.06003 -0.00000 -0.00002 0.00001 -0.00001 2.06002 R24 2.63560 -0.00002 0.00001 -0.00005 -0.00004 2.63556 R25 2.63828 0.00001 0.00004 0.00000 0.00004 2.63833 R26 2.06147 0.00000 0.00001 -0.00000 0.00001 2.06148 R27 2.06556 0.00000 -0.00001 0.00001 -0.00001 2.06555 R28 2.06562 0.00000 -0.00001 0.00001 -0.00000 2.06562 R29 2.61613 0.00001 -0.00001 0.00001 0.00000 2.61613 R30 2.62836 -0.00001 -0.00001 -0.00002 -0.00003 2.62833 R31 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R32 2.59411 -0.00000 -0.00000 -0.00000 -0.00001 2.59411 R33 2.77721 -0.00001 0.00001 -0.00002 -0.00001 2.77720 R34 2.62057 -0.00001 0.00002 -0.00002 0.00000 2.62057 R35 2.04727 -0.00000 0.00001 -0.00001 0.00000 2.04727 R36 2.61870 0.00001 0.00002 0.00002 0.00003 2.61873 R37 2.04861 -0.00000 0.00001 -0.00001 0.00001 2.04862 R38 2.04328 -0.00000 -0.00001 0.00000 -0.00001 2.04327 R39 2.04201 -0.00000 0.00001 -0.00001 -0.00000 2.04201 R40 2.64961 0.00000 0.00003 -0.00001 0.00002 2.64963 R41 2.64907 -0.00001 0.00006 -0.00005 0.00001 2.64908 R42 2.04337 -0.00000 -0.00001 0.00000 -0.00000 2.04337 R43 2.61627 0.00002 -0.00001 0.00003 0.00003 2.61629 R44 2.05070 -0.00001 -0.00002 -0.00001 -0.00003 2.05068 R45 2.61805 0.00000 -0.00002 0.00002 -0.00001 2.61804 R46 2.04912 0.00000 -0.00002 0.00001 -0.00001 2.04912 R47 2.64920 -0.00001 0.00004 -0.00004 -0.00000 2.64920 R48 2.04997 -0.00000 -0.00000 -0.00001 -0.00001 2.04996 R49 2.64717 0.00000 0.00003 -0.00001 0.00002 2.64719 R50 2.05016 -0.00001 0.00000 -0.00001 -0.00001 2.05015 R51 2.70054 -0.00000 -0.00005 0.00002 -0.00003 2.70051 A1 1.56228 -0.00001 0.00000 -0.00003 -0.00003 1.56225 A2 1.87177 0.00000 -0.00006 0.00008 0.00003 1.87180 A3 2.09681 -0.00001 0.00005 -0.00003 0.00002 2.09682 A4 1.91012 0.00001 0.00001 -0.00002 -0.00001 1.91011 A5 2.27533 0.00001 -0.00004 0.00005 0.00001 2.27534 A6 1.95730 -0.00001 -0.00002 0.00000 -0.00002 1.95728 A7 1.79228 -0.00000 -0.00001 0.00003 0.00001 1.79230 A8 1.79032 -0.00001 -0.00004 0.00000 -0.00004 1.79028 A9 1.87345 0.00001 -0.00004 0.00010 0.00006 1.87351 A10 1.90494 -0.00001 0.00007 -0.00002 0.00005 1.90499 A11 1.93255 -0.00000 0.00002 -0.00002 -0.00000 1.93255 A12 1.91964 0.00000 -0.00007 0.00002 -0.00005 1.91959 A13 1.90689 -0.00001 0.00000 -0.00005 -0.00005 1.90683 A14 1.92570 0.00001 0.00001 -0.00002 -0.00001 1.92569 A15 1.93939 0.00000 0.00003 -0.00002 0.00001 1.93940 A16 1.96773 0.00000 0.00000 0.00001 0.00001 1.96774 A17 1.85589 -0.00000 -0.00005 -0.00001 -0.00006 1.85583 A18 1.91903 -0.00001 -0.00000 -0.00003 -0.00004 1.91899 A19 1.90436 0.00000 0.00000 0.00000 0.00000 1.90436 A20 1.87437 0.00000 0.00001 0.00006 0.00007 1.87444 A21 1.94473 -0.00004 0.00005 -0.00013 -0.00008 1.94464 A22 1.89450 0.00001 0.00001 0.00001 0.00002 1.89452 A23 1.87811 0.00002 -0.00005 0.00011 0.00006 1.87817 A24 1.89315 0.00001 0.00006 -0.00004 0.00002 1.89317 A25 1.94493 0.00001 -0.00004 0.00004 0.00000 1.94494 A26 1.90763 -0.00001 -0.00003 0.00002 -0.00001 1.90762 A27 2.14854 0.00002 0.00002 0.00004 0.00005 2.14860 A28 2.10494 -0.00001 0.00000 -0.00003 -0.00003 2.10491 A29 2.02969 -0.00001 -0.00002 -0.00001 -0.00003 2.02966 A30 1.92082 0.00001 0.00007 -0.00003 0.00005 1.92087 A31 1.93093 -0.00000 -0.00002 0.00000 -0.00001 1.93092 A32 1.92114 -0.00000 -0.00003 0.00000 -0.00003 1.92111 A33 1.90060 -0.00000 -0.00001 0.00001 0.00000 1.90061 A34 1.89729 -0.00000 -0.00001 -0.00000 -0.00001 1.89729 A35 1.89240 0.00000 -0.00001 0.00001 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00001 0.00001 1.98246 A37 2.11064 -0.00001 -0.00001 -0.00002 -0.00003 2.11061 A38 2.18986 0.00001 0.00001 0.00001 0.00002 2.18987 A39 2.08238 -0.00000 0.00002 -0.00002 -0.00001 2.08238 A40 2.04247 -0.00001 -0.00003 0.00001 -0.00002 2.04245 A41 2.15833 0.00001 0.00001 0.00002 0.00003 2.15836 A42 2.13366 0.00000 0.00001 -0.00000 0.00001 2.13368 A43 2.05333 0.00000 0.00003 -0.00002 0.00001 2.05334 A44 2.09616 -0.00000 -0.00004 0.00002 -0.00002 2.09614 A45 2.00029 -0.00000 0.00000 -0.00001 -0.00001 2.00028 A46 2.07497 -0.00000 0.00005 -0.00004 0.00001 2.07498 A47 2.20791 0.00000 -0.00006 0.00006 0.00000 2.20792 A48 2.04916 -0.00000 -0.00000 0.00001 0.00000 2.04916 A49 2.11133 -0.00000 0.00001 -0.00000 0.00000 2.11133 A50 2.12270 0.00000 -0.00000 -0.00000 -0.00001 2.12270 A51 2.06771 0.00000 -0.00001 0.00002 0.00001 2.06772 A52 2.12242 0.00000 -0.00000 0.00001 0.00001 2.12243 A53 2.09305 -0.00000 0.00001 -0.00003 -0.00002 2.09304 A54 1.92825 0.00000 0.00002 0.00001 0.00003 1.92828 A55 2.14393 -0.00001 -0.00004 -0.00006 -0.00011 2.14382 A56 2.21098 0.00001 0.00003 0.00005 0.00008 2.21106 A57 1.92243 0.00001 0.00002 0.00004 0.00005 1.92248 A58 2.10824 -0.00001 -0.00002 -0.00003 -0.00006 2.10819 A59 2.25250 -0.00000 0.00001 -0.00001 0.00000 2.25251 A60 2.06944 0.00001 0.00000 0.00002 0.00003 2.06947 A61 2.08594 -0.00000 -0.00001 0.00001 -0.00000 2.08594 A62 2.12781 -0.00001 0.00001 -0.00003 -0.00002 2.12778 A63 2.12657 0.00001 -0.00006 0.00006 0.00000 2.12657 A64 2.08323 -0.00000 0.00004 -0.00004 -0.00000 2.08322 A65 2.07339 -0.00000 0.00002 -0.00002 -0.00000 2.07339 A66 2.00376 0.00001 0.00003 -0.00002 0.00001 2.00377 A67 2.12259 -0.00000 -0.00003 0.00002 -0.00001 2.12258 A68 2.15682 -0.00000 0.00000 -0.00000 -0.00000 2.15682 A69 2.10934 0.00000 -0.00001 0.00001 0.00000 2.10934 A70 2.10017 0.00000 0.00003 -0.00001 0.00002 2.10019 A71 2.07365 -0.00000 -0.00002 -0.00001 -0.00002 2.07362 A72 2.10873 0.00001 0.00001 0.00001 0.00002 2.10874 A73 2.07151 -0.00000 0.00003 -0.00005 -0.00002 2.07149 A74 2.10295 -0.00000 -0.00004 0.00004 -0.00000 2.10295 A75 2.09171 -0.00000 -0.00003 0.00001 -0.00002 2.09168 A76 2.10078 0.00000 -0.00002 0.00003 0.00001 2.10079 A77 2.09069 0.00000 0.00005 -0.00004 0.00002 2.09071 A78 2.09211 -0.00000 -0.00005 0.00002 -0.00003 2.09208 A79 2.10064 0.00000 -0.00000 0.00002 0.00002 2.10066 A80 2.09044 0.00000 0.00005 -0.00004 0.00001 2.09045 A81 2.09108 0.00000 0.00007 -0.00003 0.00004 2.09112 A82 2.09464 -0.00000 -0.00003 0.00001 -0.00003 2.09461 A83 2.09746 -0.00000 -0.00003 0.00002 -0.00001 2.09745 A84 3.14073 -0.00001 0.00000 -0.00014 -0.00014 3.14059 A85 3.14129 -0.00001 0.00009 -0.00045 -0.00036 3.14093 D1 0.00641 0.00000 -0.00003 0.00012 0.00009 0.00651 D2 3.12606 0.00000 -0.00006 0.00008 0.00002 3.12608 D3 -0.00461 -0.00000 0.00001 -0.00006 -0.00005 -0.00466 D4 3.13211 0.00000 0.00007 0.00000 0.00008 3.13219 D5 -2.79705 0.00001 -0.00027 0.00036 0.00009 -2.79696 D6 -0.71708 0.00001 -0.00034 0.00043 0.00009 -0.71699 D7 1.40604 0.00001 -0.00026 0.00038 0.00012 1.40616 D8 3.10156 0.00000 0.00027 0.00010 0.00038 3.10194 D9 0.00171 0.00000 -0.00010 0.00015 0.00005 0.00176 D10 -0.99388 0.00000 0.00009 0.00007 0.00016 -0.99372 D11 1.08971 -0.00000 0.00020 -0.00005 0.00014 1.08985 D12 -3.13087 0.00000 0.00014 0.00003 0.00017 -3.13070 D13 2.09605 0.00000 0.00056 0.00001 0.00057 2.09662 D14 -2.10355 -0.00000 0.00067 -0.00011 0.00055 -2.10300 D15 -0.04095 0.00000 0.00060 -0.00003 0.00058 -0.04037 D16 -0.00699 -0.00001 0.00015 -0.00026 -0.00011 -0.00711 D17 3.14156 -0.00000 0.00003 -0.00019 -0.00015 3.14141 D18 -3.10121 -0.00001 -0.00028 -0.00020 -0.00049 -3.10169 D19 0.04735 -0.00000 -0.00040 -0.00013 -0.00053 0.04682 D20 -0.00627 -0.00000 0.00003 -0.00014 -0.00011 -0.00638 D21 -3.12475 -0.00000 0.00007 -0.00010 -0.00003 -3.12478 D22 0.00263 0.00000 -0.00002 0.00009 0.00007 0.00270 D23 -3.13371 0.00000 -0.00002 0.00005 0.00003 -3.13368 D24 0.00411 0.00000 0.00003 -0.00000 0.00003 0.00414 D25 3.14044 -0.00000 0.00008 -0.00011 -0.00003 3.14041 D26 0.00880 0.00001 -0.00012 0.00024 0.00012 0.00892 D27 -3.14009 0.00000 0.00000 0.00016 0.00016 -3.13993 D28 -0.00814 -0.00000 0.00005 -0.00015 -0.00010 -0.00824 D29 3.13883 -0.00000 0.00001 -0.00004 -0.00003 3.13879 D30 -0.90734 -0.00000 -0.00024 0.00003 -0.00020 -0.90754 D31 1.25610 -0.00000 -0.00021 -0.00002 -0.00023 1.25587 D32 -2.97759 0.00000 -0.00023 0.00005 -0.00018 -2.97777 D33 -2.97784 0.00000 -0.00026 -0.00001 -0.00027 -2.97811 D34 -0.81440 -0.00000 -0.00024 -0.00006 -0.00030 -0.81470 D35 1.23509 0.00000 -0.00025 0.00000 -0.00025 1.23484 D36 1.18916 -0.00000 -0.00024 0.00004 -0.00020 1.18896 D37 -2.93058 -0.00001 -0.00021 -0.00002 -0.00023 -2.93081 D38 -0.88109 -0.00000 -0.00023 0.00005 -0.00018 -0.88127 D39 1.17236 -0.00001 0.00019 -0.00017 0.00002 1.17239 D40 -0.91202 -0.00000 0.00011 -0.00007 0.00004 -0.91198 D41 -3.01276 -0.00000 0.00014 -0.00009 0.00004 -3.01272 D42 -3.05978 -0.00000 0.00015 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-0.00007 -3.11763 D61 1.06445 -0.00000 0.00000 -0.00011 -0.00010 1.06434 D62 -1.02672 -0.00000 0.00005 -0.00013 -0.00007 -1.02680 D63 1.92989 0.00000 -0.00014 0.00018 0.00004 1.92993 D64 -1.23640 0.00000 -0.00018 0.00013 -0.00004 -1.23644 D65 -2.17867 0.00000 -0.00010 0.00013 0.00004 -2.17863 D66 0.93823 0.00000 -0.00013 0.00009 -0.00005 0.93819 D67 -0.10866 0.00000 -0.00009 0.00015 0.00006 -0.10860 D68 3.00824 0.00000 -0.00013 0.00011 -0.00002 3.00821 D69 0.00101 0.00000 -0.00001 0.00005 0.00004 0.00104 D70 -3.14022 0.00000 -0.00002 0.00011 0.00009 -3.14013 D71 3.13636 -0.00000 0.00005 -0.00010 -0.00005 3.13631 D72 -0.00487 -0.00000 0.00003 -0.00004 -0.00000 -0.00487 D73 3.13934 -0.00000 0.00004 -0.00010 -0.00006 3.13928 D74 0.00660 -0.00000 0.00003 -0.00010 -0.00007 0.00653 D75 0.00382 0.00000 -0.00001 0.00004 0.00003 0.00385 D76 -3.12892 0.00000 -0.00002 0.00004 0.00002 -3.12890 D77 -3.13900 0.00000 -0.00004 0.00008 0.00004 -3.13896 D78 0.00277 0.00000 -0.00002 0.00007 0.00005 0.00282 D79 0.00223 -0.00000 -0.00003 0.00001 -0.00001 0.00222 D80 -3.13918 -0.00000 -0.00001 0.00001 -0.00001 -3.13918 D81 -0.00029 -0.00000 -0.00001 -0.00002 -0.00003 -0.00032 D82 -3.14117 -0.00000 0.00002 -0.00002 0.00000 -3.14117 D83 3.13224 -0.00000 -0.00000 -0.00002 -0.00003 3.13222 D84 -0.00864 0.00000 0.00003 -0.00002 0.00001 -0.00863 D85 0.00223 0.00000 0.00000 -0.00000 0.00000 0.00224 D86 -3.13398 -0.00000 -0.00006 -0.00007 -0.00014 -3.13412 D87 3.13810 0.00000 0.00000 0.00005 0.00005 3.13815 D88 0.00189 -0.00000 -0.00007 -0.00003 -0.00009 0.00180 D89 -3.03394 -0.00000 -0.00053 -0.00027 -0.00080 -3.03474 D90 0.10844 -0.00001 -0.00055 -0.00030 -0.00085 0.10759 D91 0.11359 -0.00001 -0.00053 -0.00032 -0.00085 0.11274 D92 -3.02721 -0.00001 -0.00055 -0.00035 -0.00089 -3.02810 D93 3.14149 -0.00000 -0.00002 0.00001 -0.00002 3.14147 D94 0.00167 0.00000 -0.00000 0.00001 0.00000 0.00167 D95 -0.00029 -0.00000 -0.00004 0.00001 -0.00002 -0.00031 D96 -3.14011 0.00000 -0.00002 0.00001 -0.00000 -3.14011 D97 3.14079 0.00000 0.00004 -0.00000 0.00004 3.14083 D98 -0.00259 0.00000 0.00002 -0.00000 0.00002 -0.00258 D99 -0.00151 0.00000 0.00001 -0.00001 0.00000 -0.00150 D100 3.13830 -0.00000 -0.00001 -0.00001 -0.00002 3.13828 D101 -3.13568 -0.00000 -0.00005 -0.00002 -0.00007 -3.13576 D102 0.01455 -0.00000 -0.00011 -0.00004 -0.00015 0.01440 D103 0.00512 -0.00000 -0.00003 -0.00000 -0.00003 0.00509 D104 -3.12783 -0.00000 -0.00009 -0.00002 -0.00011 -3.12794 D105 3.13662 0.00000 0.00005 0.00001 0.00006 3.13668 D106 -0.00300 0.00000 0.00005 0.00002 0.00007 -0.00293 D107 -0.00421 0.00000 0.00003 -0.00001 0.00002 -0.00419 D108 3.13936 0.00000 0.00003 0.00000 0.00003 3.13939 D109 -0.00254 -0.00000 0.00001 -0.00000 0.00001 -0.00253 D110 -3.14008 0.00000 -0.00001 0.00001 -0.00001 -3.14009 D111 3.13054 0.00000 0.00007 0.00002 0.00009 3.13063 D112 -0.00700 0.00000 0.00005 0.00002 0.00007 -0.00693 D113 0.00073 0.00000 -0.00001 0.00002 0.00001 0.00074 D114 -3.13964 -0.00000 -0.00001 -0.00000 -0.00001 -3.13965 D115 3.14032 0.00000 -0.00001 0.00001 -0.00000 3.14031 D116 -0.00006 -0.00000 -0.00001 -0.00002 -0.00002 -0.00008 D117 -0.00102 0.00000 0.00001 0.00001 0.00002 -0.00100 D118 -3.14092 0.00000 -0.00001 0.00003 0.00002 -3.14090 D119 3.13654 0.00000 0.00003 0.00001 0.00004 3.13658 D120 -0.00336 0.00000 0.00002 0.00002 0.00004 -0.00332 D121 0.00192 -0.00000 -0.00001 -0.00002 -0.00003 0.00189 D122 -3.14137 -0.00000 0.00001 -0.00004 -0.00003 -3.14140 D123 -3.14089 -0.00000 -0.00001 0.00000 -0.00001 -3.14090 D124 -0.00099 -0.00000 0.00000 -0.00001 -0.00001 -0.00100 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003681 0.000006 NO RMS Displacement 0.000611 0.000004 NO Predicted change in Energy=-3.833984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742571 -1.719351 2.572542 2 9 0 -3.563540 -1.080632 1.750322 3 9 0 -7.002735 -1.087343 -1.417084 4 8 0 -0.860818 0.263119 -1.266181 5 7 0 -2.109441 2.032723 0.713110 6 7 0 1.543563 -1.030873 0.240271 7 7 0 -1.805974 2.730272 -0.401052 8 7 0 -3.488952 3.731750 0.714412 9 7 0 8.626748 0.975914 -1.667453 10 6 0 -1.548709 -0.218970 -0.142921 11 6 0 -0.888253 -1.573624 0.260949 12 6 0 -1.412156 0.800129 1.011182 13 6 0 -3.027414 -0.455787 -0.472477 14 6 0 -0.801666 -2.522807 -0.935292 15 6 0 0.473322 -1.396456 0.875142 16 6 0 -3.961905 -0.872128 0.475420 17 6 0 -3.505598 -0.265884 -1.770356 18 6 0 2.643068 -0.976841 1.065484 19 6 0 -5.298846 -1.090990 0.190392 20 6 0 -4.838855 -0.473222 -2.107857 21 6 0 -3.115625 2.640530 1.360411 22 6 0 2.394575 -1.317487 2.371865 23 6 0 -5.715509 -0.882583 -1.115754 24 6 0 3.936252 -0.568201 0.499355 25 6 0 -2.662915 3.737318 -0.355933 26 6 0 5.119585 -0.612306 1.250176 27 6 0 3.994798 -0.119996 -0.827606 28 6 0 6.325875 -0.215903 0.698343 29 6 0 5.196716 0.278015 -1.390042 30 6 0 6.371793 0.233532 -0.628764 31 6 0 7.615114 0.642753 -1.202238 32 1 0 -1.536405 -2.016726 1.023949 33 1 0 -0.351563 1.025527 1.150519 34 1 0 -1.821937 0.405994 1.941284 35 1 0 -0.139254 -2.106901 -1.695730 36 1 0 -1.790136 -2.680091 -1.374535 37 1 0 -0.406544 -3.491286 -0.617880 38 1 0 -1.042353 1.220433 -1.327939 39 1 0 -2.795178 0.046151 -2.527659 40 1 0 -5.988034 -1.412359 0.962036 41 1 0 -5.198868 -0.322952 -3.119312 42 1 0 -3.531570 2.262548 2.284114 43 1 0 3.077125 -1.348853 3.209007 44 1 0 -2.682691 4.499548 -1.122636 45 1 0 5.105063 -0.967028 2.275631 46 1 0 3.078949 -0.088563 -1.407293 47 1 0 7.236848 -0.254610 1.286053 48 1 0 5.233079 0.625315 -2.417200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430191 0.000000 3 F 8.735349 4.675529 0.000000 4 O 4.608344 4.267278 6.290443 0.000000 5 N 5.066509 3.589316 6.181980 2.933965 0.000000 6 N 2.560288 5.325902 8.705701 3.118471 4.790996 7 N 5.927603 4.715977 6.527850 2.780037 1.349083 8 N 7.146532 4.923179 6.333530 4.781342 2.188548 9 N 9.348917 12.826288 15.767069 9.522762 11.047610 10 C 3.856792 2.895924 5.667801 1.402610 2.473324 11 C 2.832716 3.101360 6.359179 2.388829 3.834252 12 C 3.664488 2.951618 6.380722 2.403900 1.447184 13 C 5.008145 2.370379 4.134528 2.416802 2.905336 14 C 3.916006 4.113435 6.383255 2.806131 5.018004 15 C 1.748691 4.142697 7.825681 3.019831 4.296067 16 C 5.219942 1.351867 3.588111 3.733457 3.453445 17 C 6.246620 3.614187 3.609649 2.743884 3.660663 18 C 2.536618 6.245139 9.960767 4.387640 5.636310 19 C 6.524430 2.333405 2.342484 4.863261 4.494788 20 C 7.389945 4.108640 2.353017 4.132239 4.656965 21 C 5.946721 3.768249 6.059797 4.199431 1.341951 22 C 1.711982 5.995127 10.135016 5.131401 5.853336 23 C 7.484016 3.589511 1.337788 4.990319 4.984725 24 C 3.977795 7.620656 11.117720 5.178812 6.584900 25 C 7.067427 5.334799 6.575518 4.018228 2.086823 26 C 4.704514 8.710117 12.421377 6.547034 7.716440 27 C 4.969499 8.043445 11.055722 4.890412 6.653551 28 C 6.078344 9.982733 13.523547 7.465747 8.729897 29 C 6.287364 9.404781 12.275649 6.058819 7.802704 30 C 6.763893 10.300384 13.462695 7.260705 8.773200 31 C 8.189038 11.689738 14.721444 8.484671 10.008374 32 H 2.771336 2.348013 6.058314 3.301334 4.101589 33 H 3.279273 3.887475 7.436054 2.584771 2.072657 34 H 3.390026 2.297761 6.352115 3.351417 2.058474 35 H 4.375609 4.965303 6.944387 2.514391 5.178864 36 H 4.787174 3.932933 5.450674 3.088343 5.164382 37 H 3.826096 4.624528 7.065933 3.836954 5.931785 38 H 5.200195 4.596409 6.392177 0.976329 2.442207 39 H 6.453271 4.490117 4.496857 2.319515 3.862550 40 H 6.927410 2.570916 2.606811 5.836139 5.193654 41 H 8.345527 5.192468 2.595344 4.753552 5.457218 42 H 5.848674 3.385677 6.080265 4.871881 2.131507 43 H 2.447959 6.804273 11.093813 6.175205 6.675704 44 H 8.003840 6.337838 7.068439 4.613801 3.127907 45 H 4.436832 8.685247 12.658965 7.046235 7.968001 46 H 4.894611 7.421414 10.131042 3.957948 5.992942 47 H 6.780572 10.841875 14.517787 8.506124 9.639154 48 H 7.110530 9.882257 12.395506 6.212215 8.105075 6 7 8 9 10 6 N 0.000000 7 N 5.077096 0.000000 8 N 6.945041 2.253804 0.000000 9 N 7.605137 10.654728 12.651407 0.000000 10 C 3.219964 2.971673 4.484166 10.358178 0.000000 11 C 2.491733 4.450166 5.925896 10.037635 1.560256 12 C 3.561340 2.423829 3.604935 10.391610 1.545692 13 C 4.661820 3.412915 4.376892 11.802424 1.533381 14 C 3.017932 5.374838 7.004464 10.083258 2.548253 15 C 1.296968 4.884029 6.482588 8.864044 2.551771 16 C 5.512773 4.288768 4.634274 12.902764 2.575359 17 C 5.488338 3.706840 4.706955 12.196166 2.545616 18 C 1.375794 5.973893 7.739235 6.861969 4.427822 19 C 6.842854 5.210758 5.177753 14.200205 3.864588 20 C 6.823484 4.730108 5.241109 13.550513 3.840661 21 C 6.036717 2.196814 1.321911 12.240189 3.590539 22 C 2.313021 6.458950 7.928294 7.772757 4.804204 23 C 7.386130 5.371032 5.440508 14.472689 4.330013 24 C 2.450746 6.683099 8.583093 5.392596 5.533469 25 C 6.386357 1.323074 1.352039 11.696235 4.115706 26 C 3.739391 7.865288 9.657370 4.830651 6.823605 27 C 2.824644 6.477263 8.556885 4.833355 5.586507 28 C 4.872835 8.718692 10.578992 3.508765 7.919395 29 C 4.209114 7.485275 9.581119 3.511287 6.877723 30 C 5.066137 8.553445 10.548741 2.591298 7.948280 31 C 6.461083 9.682796 11.683995 1.162249 9.265008 32 H 3.327501 4.963596 6.078917 10.931112 2.143284 33 H 2.940890 2.725590 4.166178 9.410287 2.157526 34 H 4.035421 3.299858 3.917244 11.069002 2.192977 35 H 2.781692 5.277536 7.149762 9.292327 2.821713 36 H 4.054758 5.497267 6.954235 11.043715 2.762658 37 H 3.254685 6.380689 7.965456 10.132020 3.498311 38 H 3.770228 1.929209 4.057555 9.678149 1.931979 39 H 5.257955 3.564476 4.957417 11.491945 2.703877 40 H 7.575713 6.042270 5.724384 15.040276 4.727866 41 H 7.566262 5.312518 5.836254 13.962185 4.710985 42 H 6.385992 3.225921 2.150426 12.848929 3.997520 43 H 3.356534 7.315494 8.668847 7.744850 5.823264 44 H 7.092552 2.102297 2.148096 11.858171 4.950774 45 H 4.102566 8.282336 9.918317 5.632512 7.119105 46 H 2.441275 5.728946 7.888836 5.654986 4.799048 47 H 5.840355 9.671013 11.456904 3.488439 8.901082 48 H 4.839177 7.618658 9.773983 3.493141 7.202625 11 12 13 14 15 11 C 0.000000 12 C 2.544018 0.000000 13 C 2.522594 2.527376 0.000000 14 C 1.529523 3.899150 3.072577 0.000000 15 C 1.504163 2.898020 3.867310 2.484337 0.000000 16 C 3.159972 3.095918 1.394676 3.834314 4.483964 17 C 3.561864 3.640857 1.396142 3.619708 4.910057 18 C 3.670648 4.427800 5.898406 4.273091 2.218131 19 C 4.437481 4.399590 2.449955 4.851999 5.820662 20 C 4.735967 4.805424 2.440510 4.677030 6.161970 21 C 4.891737 2.531964 3.599227 6.106121 5.423401 22 C 3.911334 4.563656 6.183104 4.754581 2.436725 23 C 5.067075 5.086672 2.796751 5.183508 6.521454 24 C 4.933920 5.544345 7.032051 5.322271 3.580378 25 C 5.633477 3.472820 4.210531 6.556605 6.140615 26 C 6.164156 6.686982 8.328603 6.594505 4.726870 27 C 5.209815 5.784714 7.039200 5.365739 4.114546 28 C 7.353800 7.810718 9.429337 7.667621 5.973052 29 C 6.571240 7.050934 8.307630 6.635660 5.499578 30 C 7.534300 7.974980 9.425745 7.690895 6.301631 31 C 8.908451 9.295999 10.723933 8.996344 7.712268 32 H 1.094810 2.819624 2.626581 2.152809 2.108526 33 H 2.799099 1.093195 3.462453 4.140516 2.573377 34 H 2.759380 1.090116 2.832328 4.230074 3.107041 35 H 2.161939 4.171148 3.544572 1.090886 2.736671 36 H 2.170823 4.236325 2.700388 1.093044 3.439769 37 H 2.163750 4.699079 4.013023 1.093079 2.718749 38 H 3.217929 2.405181 2.735323 3.771465 3.741516 39 H 3.746514 3.873581 2.128298 3.620672 4.933889 40 H 5.150271 5.082931 3.426095 5.633060 6.461960 41 H 5.618874 5.715023 3.426163 5.380027 7.020101 42 H 5.079029 2.872445 3.904140 6.380955 5.604701 43 H 4.946291 5.440791 7.184448 5.796413 3.496996 44 H 6.482108 4.455686 5.009679 7.272333 6.979570 45 H 6.351908 6.869920 8.599456 6.900719 4.857860 46 H 4.552706 5.177723 6.188409 4.605160 3.702618 47 H 8.295053 8.717414 10.415757 8.642731 6.871532 48 H 7.034097 7.479539 8.554909 6.965979 6.130445 16 17 18 19 20 16 C 0.000000 17 C 2.370497 0.000000 18 C 6.632104 6.808344 0.000000 19 C 1.384396 2.782277 7.990795 0.000000 20 C 2.757080 1.390852 8.142660 2.423876 0.000000 21 C 3.719969 4.289641 6.806975 4.478799 4.969291 22 C 6.648284 7.285321 1.372741 7.999928 8.550042 23 C 2.367926 2.385902 8.639010 1.386744 1.385773 24 C 7.904039 7.786149 1.469631 9.255042 9.154730 25 C 4.860609 4.328548 7.238589 5.528034 5.052979 26 C 9.118180 9.145349 2.510007 10.483129 10.510294 27 C 8.097697 7.560820 2.478941 9.399519 8.932930 28 C 10.311098 10.136807 3.778477 11.668673 11.514868 29 C 9.417171 8.727585 3.758376 10.701811 10.089218 30 C 10.451173 9.955677 4.270699 11.774089 11.329865 31 C 11.795625 11.172225 5.699727 13.104031 12.536622 32 H 2.737524 3.840743 4.307097 3.963302 4.805912 33 H 4.134177 4.488562 3.603405 5.465994 5.744480 34 H 2.891680 4.130667 4.755579 4.170789 5.125462 35 H 4.566313 3.837601 4.079542 5.586673 4.992495 36 H 3.377520 2.987956 5.339293 4.157557 3.834413 37 H 4.549272 4.619042 4.296078 5.509023 5.565440 38 H 4.019290 2.910747 4.913127 5.075995 4.229677 39 H 3.350071 1.084238 6.597857 3.866425 2.150023 40 H 2.152636 3.865599 8.642702 1.083371 3.409814 41 H 3.841064 2.165665 8.912691 3.399120 1.084081 42 H 3.644552 4.778323 7.078478 4.330492 5.336932 43 H 7.566221 8.324609 2.218442 8.907043 9.575934 44 H 5.748485 4.879146 7.946221 6.310501 5.508915 45 H 9.244439 9.539659 2.743350 10.611545 10.878433 46 H 7.330225 6.596932 2.663393 8.587485 7.958038 47 H 11.245022 11.168792 4.655436 12.611250 12.545479 48 H 9.754861 8.807787 4.626462 10.984838 10.136386 21 22 23 24 25 21 C 0.000000 22 C 6.859391 0.000000 23 C 5.030221 8.838897 0.000000 24 C 7.795277 2.538601 9.791012 0.000000 25 C 2.086559 7.653113 5.589199 7.925782 0.000000 26 C 8.855043 3.030041 11.093690 1.402125 9.059036 27 C 7.935114 3.772441 9.744467 1.401835 7.708857 28 C 9.886328 4.412401 12.195506 2.423635 9.876123 29 C 9.068709 4.954752 10.977199 2.423772 8.649275 30 C 9.988071 5.218017 12.148487 2.801301 9.694168 31 C 11.211915 6.623502 13.417885 4.230349 10.767100 32 H 4.929217 4.214074 4.830064 5.685368 6.023464 33 H 3.208166 3.810863 6.127707 4.620535 3.868534 34 H 2.646543 4.575453 5.115254 6.015394 4.133058 35 H 6.382545 4.856830 5.738462 4.878089 6.505291 36 H 6.127468 5.779620 4.325108 6.384596 6.556099 37 H 6.989415 4.637914 5.936187 5.352805 7.577106 38 H 3.679994 5.651731 5.128946 5.596850 3.147336 39 H 4.685145 7.266250 3.374072 7.406240 4.284694 40 H 4.983507 8.500868 2.161514 9.970864 6.269978 41 H 5.761081 9.423508 2.143444 9.828801 5.527487 42 H 1.081252 6.924128 5.120600 8.183329 3.146324 43 H 7.594909 1.080585 9.809760 2.947835 8.457304 44 H 3.131917 8.475144 6.177813 8.492546 1.081304 45 H 9.023957 2.734744 11.339903 2.163409 9.455023 46 H 7.313062 4.032451 8.835041 2.144838 6.979378 47 H 10.749934 5.075067 13.188123 3.407516 10.799857 48 H 9.382553 5.896332 11.128301 3.407716 8.733847 26 27 28 29 30 26 C 0.000000 27 C 2.413441 0.000000 28 C 1.384482 2.787767 0.000000 29 C 2.787359 1.385408 2.424935 0.000000 30 C 2.411200 2.411353 1.401897 1.400830 0.000000 31 C 3.717146 3.718713 2.451864 2.452947 1.429049 32 H 6.806305 6.133519 8.072449 7.511865 8.386580 33 H 5.711909 4.910810 6.806894 6.147897 6.999759 34 H 7.049773 6.463577 8.265501 7.770174 8.589069 35 H 6.210280 4.668171 7.148802 5.852679 7.000698 36 H 7.675226 6.349699 8.731477 7.587275 8.698417 37 H 6.505096 5.548098 7.601714 6.797087 7.734355 38 H 6.926406 5.236409 7.775582 6.310151 7.512149 39 H 8.794833 7.001539 9.678294 8.075785 9.363453 40 H 11.140122 10.223989 12.374708 11.553712 12.570001 41 H 11.209221 9.477162 12.141074 10.555554 11.848742 42 H 9.174765 8.485607 10.287207 9.675783 10.520378 43 H 2.924237 4.318154 4.259270 5.318892 5.299742 44 H 9.624802 8.125029 10.329846 8.943037 10.021301 45 H 1.085171 3.402974 2.131293 3.872427 3.388431 46 H 3.391261 1.084345 3.872009 2.149330 3.398923 47 H 2.147565 3.872540 1.084792 3.406950 2.157112 48 H 3.872239 2.148403 3.407120 1.084894 2.156077 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.315644 3.267289 0.000000 34 H 9.949660 2.606263 1.780767 0.000000 35 H 8.242230 3.058892 4.237725 4.730110 0.000000 36 H 9.976458 2.501431 4.709246 4.529856 1.776830 37 H 9.043160 2.479217 4.850965 4.872520 1.774747 38 H 8.677630 4.031707 2.580297 3.458161 3.467277 39 H 10.511272 4.295800 4.523210 4.587825 3.518759 40 H 13.926708 4.492894 6.143990 4.649914 6.461759 41 H 12.992532 5.783521 6.598956 6.127370 5.550563 42 H 11.790969 4.886808 3.595511 2.546992 6.814620 43 H 6.634675 5.148320 4.650909 5.356064 5.914066 44 H 10.996636 6.955834 4.761325 5.185141 7.102301 45 H 4.581193 6.839420 5.917002 7.069675 6.676367 46 H 4.599311 5.561497 4.421766 5.956193 3.809687 47 H 2.672066 8.952303 7.696825 9.106444 8.168776 48 H 2.674047 8.040386 6.639052 8.295646 6.070213 36 37 38 39 40 36 H 0.000000 37 H 1.773383 0.000000 38 H 3.971831 4.807154 0.000000 39 H 3.126052 4.676140 2.427069 0.000000 40 H 4.968808 6.162069 6.052713 4.949702 0.000000 41 H 4.496644 6.265929 4.782015 2.502802 4.297324 42 H 6.391243 7.161980 4.508783 5.348631 4.613789 43 H 6.816985 5.600986 6.644939 8.327023 9.339702 44 H 7.239291 8.324004 3.672255 4.671134 7.086733 45 H 7.987619 6.717298 7.453953 9.301179 11.179474 46 H 5.515893 4.934608 4.324916 5.981532 9.464477 47 H 9.718443 8.516013 8.806469 10.736685 13.279416 48 H 7.831884 7.210361 6.397007 8.049878 11.894735 41 42 43 44 45 41 H 0.000000 42 H 6.217854 0.000000 43 H 10.468627 7.587654 0.000000 44 H 5.794340 4.163016 9.281293 0.000000 45 H 11.648658 9.220719 2.264842 10.103503 0.000000 46 H 8.456252 7.927999 4.785244 7.370772 4.294272 47 H 13.193141 11.103650 4.711519 11.260598 2.455873 48 H 10.498461 10.079779 6.340322 8.907580 4.957278 46 47 48 46 H 0.000000 47 H 4.956795 0.000000 48 H 2.483910 4.301563 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758090 0.0627398 0.0597802 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.7021730511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000006 -0.000009 -0.000037 Rot= 1.000000 -0.000017 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2419 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2245 2048. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250924 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003690 0.000000836 0.000005547 2 9 -0.000000910 -0.000004403 0.000005468 3 9 -0.000003196 0.000000774 -0.000001984 4 8 -0.000016718 0.000004070 0.000005568 5 7 -0.000012938 0.000003602 -0.000003611 6 7 -0.000011004 0.000005067 0.000008263 7 7 0.000005815 0.000002495 0.000004924 8 7 -0.000006727 -0.000009807 0.000000988 9 7 -0.000002310 -0.000007663 -0.000002291 10 6 0.000005023 0.000001738 -0.000003361 11 6 0.000004382 0.000002917 -0.000001094 12 6 -0.000001831 -0.000001777 -0.000008598 13 6 0.000000119 -0.000002345 0.000011011 14 6 -0.000000539 0.000003652 0.000004824 15 6 0.000002851 -0.000001857 -0.000020890 16 6 0.000010202 0.000003058 -0.000014948 17 6 -0.000001980 0.000000740 -0.000001848 18 6 0.000013610 0.000003201 0.000003817 19 6 -0.000014046 -0.000000754 -0.000010530 20 6 0.000005018 0.000001256 -0.000002017 21 6 0.000007285 0.000009395 0.000010167 22 6 -0.000004920 -0.000005880 -0.000005568 23 6 0.000003344 -0.000003186 0.000013582 24 6 -0.000003439 -0.000002750 -0.000004434 25 6 0.000011412 -0.000004870 -0.000002910 26 6 -0.000007404 0.000003661 -0.000005335 27 6 0.000000553 -0.000006156 0.000014043 28 6 0.000001524 0.000001980 -0.000010640 29 6 0.000003752 0.000000982 -0.000000279 30 6 -0.000003305 -0.000008910 0.000003143 31 6 0.000007985 0.000019908 0.000002789 32 1 -0.000002946 -0.000001851 0.000000937 33 1 0.000000935 0.000001777 -0.000000476 34 1 0.000003473 -0.000000489 0.000000468 35 1 -0.000000386 0.000000373 -0.000001064 36 1 -0.000001593 -0.000001172 -0.000003375 37 1 0.000002365 -0.000002050 -0.000003291 38 1 0.000004756 -0.000005179 0.000005876 39 1 -0.000000004 0.000002807 0.000000556 40 1 0.000002470 -0.000000035 -0.000000272 41 1 0.000000326 0.000001182 0.000001983 42 1 -0.000000700 -0.000005027 0.000002496 43 1 -0.000000896 -0.000003245 -0.000001258 44 1 -0.000001869 0.000001264 0.000003064 45 1 0.000000953 0.000000505 0.000001393 46 1 -0.000003014 0.000001550 -0.000001058 47 1 -0.000000641 -0.000000195 -0.000001916 48 1 0.000001473 0.000000809 0.000002141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020890 RMS 0.000005780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015670 RMS 0.000003516 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= -3.60D-08 DEPred=-3.83D-08 R= 9.39D-01 Trust test= 9.39D-01 RLast= 2.44D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00187 0.00365 0.00477 0.00689 0.00703 Eigenvalues --- 0.00895 0.01000 0.01282 0.01495 0.01590 Eigenvalues --- 0.01705 0.01787 0.01883 0.01962 0.02054 Eigenvalues --- 0.02066 0.02097 0.02140 0.02145 0.02174 Eigenvalues --- 0.02177 0.02181 0.02182 0.02196 0.02212 Eigenvalues --- 0.02217 0.02237 0.02245 0.02270 0.02278 Eigenvalues --- 0.02285 0.02400 0.02487 0.02515 0.02539 Eigenvalues --- 0.02814 0.03647 0.03872 0.04908 0.04925 Eigenvalues --- 0.05463 0.05637 0.05710 0.05859 0.06099 Eigenvalues --- 0.06714 0.08071 0.08272 0.09360 0.12751 Eigenvalues --- 0.14638 0.15578 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16012 0.16068 0.16137 0.16372 0.16961 Eigenvalues --- 0.17808 0.18893 0.19938 0.21977 0.22321 Eigenvalues --- 0.22682 0.22897 0.23493 0.24030 0.24108 Eigenvalues --- 0.24352 0.24651 0.24786 0.24975 0.24992 Eigenvalues --- 0.25012 0.25300 0.25615 0.25873 0.26821 Eigenvalues --- 0.27312 0.27824 0.29043 0.29532 0.30529 Eigenvalues --- 0.31864 0.33026 0.33221 0.34380 0.34447 Eigenvalues --- 0.34488 0.34583 0.34739 0.34866 0.35136 Eigenvalues --- 0.35394 0.35404 0.35417 0.35476 0.35493 Eigenvalues --- 0.35550 0.35631 0.35843 0.35898 0.36013 Eigenvalues --- 0.36292 0.41337 0.41699 0.41970 0.42418 Eigenvalues --- 0.42872 0.43312 0.44940 0.45386 0.46397 Eigenvalues --- 0.46774 0.47037 0.47531 0.47615 0.47742 Eigenvalues --- 0.48233 0.48710 0.48945 0.50550 0.52399 Eigenvalues --- 0.53400 0.53830 0.55647 0.57005 0.61203 Eigenvalues --- 0.63146 0.65604 1.26701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.47768985D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21993 0.19105 -0.37151 -0.03947 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035584 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30455 0.00001 0.00006 0.00001 0.00008 3.30462 R2 3.23518 -0.00000 -0.00003 0.00000 -0.00003 3.23515 R3 2.55466 0.00001 0.00000 0.00001 0.00002 2.55468 R4 2.52805 0.00000 -0.00001 -0.00000 -0.00002 2.52804 R5 2.65055 -0.00001 -0.00001 -0.00003 -0.00004 2.65050 R6 1.84499 -0.00001 -0.00000 -0.00001 -0.00001 1.84498 R7 2.54940 -0.00000 -0.00003 0.00001 -0.00002 2.54938 R8 2.73478 -0.00000 0.00000 -0.00001 -0.00001 2.73477 R9 2.53592 -0.00000 0.00002 -0.00000 0.00001 2.53593 R10 2.45092 -0.00001 0.00000 -0.00002 -0.00001 2.45090 R11 2.59987 0.00001 0.00003 0.00000 0.00003 2.59991 R12 2.50025 -0.00001 0.00000 -0.00001 -0.00001 2.50024 R13 2.49805 -0.00000 0.00001 -0.00001 -0.00000 2.49805 R14 2.55498 0.00001 0.00002 0.00001 0.00003 2.55501 R15 2.19633 -0.00000 0.00001 -0.00001 0.00001 2.19634 R16 2.94846 -0.00000 0.00001 0.00001 0.00003 2.94848 R17 2.92093 -0.00000 0.00002 -0.00003 -0.00001 2.92092 R18 2.89767 -0.00000 0.00001 -0.00001 0.00000 2.89767 R19 2.89038 -0.00000 -0.00001 -0.00000 -0.00002 2.89036 R20 2.84246 -0.00000 -0.00001 -0.00000 -0.00001 2.84244 R21 2.06889 0.00000 -0.00002 0.00001 -0.00000 2.06889 R22 2.06584 0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00001 0.00000 -0.00001 2.06001 R24 2.63556 -0.00001 -0.00002 -0.00001 -0.00003 2.63553 R25 2.63833 0.00000 0.00003 -0.00000 0.00003 2.63835 R26 2.06148 -0.00000 0.00001 -0.00000 0.00000 2.06148 R27 2.06555 0.00000 -0.00001 0.00001 -0.00000 2.06555 R28 2.06562 0.00000 -0.00001 0.00001 0.00000 2.06562 R29 2.61613 0.00001 -0.00000 0.00001 0.00001 2.61614 R30 2.62833 -0.00000 -0.00002 -0.00000 -0.00002 2.62831 R31 2.04891 0.00000 -0.00000 0.00000 -0.00000 2.04891 R32 2.59411 -0.00000 -0.00000 -0.00000 -0.00001 2.59410 R33 2.77720 -0.00000 -0.00000 -0.00001 -0.00001 2.77719 R34 2.62057 -0.00001 0.00001 -0.00002 -0.00001 2.62056 R35 2.04727 -0.00000 0.00000 -0.00001 -0.00000 2.04727 R36 2.61873 0.00000 0.00002 0.00000 0.00002 2.61875 R37 2.04862 -0.00000 0.00001 -0.00001 0.00000 2.04862 R38 2.04327 0.00000 -0.00001 0.00001 -0.00000 2.04327 R39 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R40 2.64963 -0.00000 0.00002 -0.00002 0.00000 2.64964 R41 2.64908 -0.00001 0.00002 -0.00003 -0.00000 2.64908 R42 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61629 0.00000 0.00001 0.00001 0.00002 2.61631 R44 2.05068 0.00000 -0.00002 0.00001 -0.00001 2.05067 R45 2.61804 0.00001 -0.00001 0.00001 -0.00000 2.61804 R46 2.04912 0.00000 -0.00001 0.00001 -0.00000 2.04912 R47 2.64920 -0.00001 0.00001 -0.00002 -0.00001 2.64919 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00001 2.04995 R49 2.64719 -0.00000 0.00002 -0.00001 0.00001 2.64719 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00001 2.05014 R51 2.70051 0.00001 -0.00003 0.00002 -0.00001 2.70051 A1 1.56225 0.00000 -0.00002 0.00000 -0.00002 1.56223 A2 1.87180 -0.00000 0.00001 0.00001 0.00001 1.87181 A3 2.09682 -0.00001 0.00003 -0.00004 -0.00001 2.09682 A4 1.91011 0.00001 -0.00002 0.00002 0.00001 1.91011 A5 2.27534 0.00000 -0.00001 0.00002 0.00001 2.27535 A6 1.95728 0.00000 -0.00002 0.00002 0.00000 1.95728 A7 1.79230 -0.00000 0.00000 -0.00000 0.00000 1.79230 A8 1.79028 0.00000 -0.00004 0.00004 -0.00001 1.79027 A9 1.87351 0.00000 0.00000 0.00002 0.00002 1.87353 A10 1.90499 -0.00001 0.00009 -0.00008 0.00001 1.90500 A11 1.93255 -0.00000 0.00001 -0.00003 -0.00002 1.93253 A12 1.91959 0.00000 -0.00007 0.00005 -0.00002 1.91957 A13 1.90683 -0.00000 -0.00004 0.00002 -0.00002 1.90682 A14 1.92569 0.00001 0.00000 0.00002 0.00002 1.92571 A15 1.93940 0.00000 0.00002 -0.00000 0.00001 1.93942 A16 1.96774 -0.00000 -0.00001 0.00000 -0.00000 1.96774 A17 1.85583 0.00000 -0.00004 0.00001 -0.00003 1.85580 A18 1.91899 0.00000 -0.00002 -0.00000 -0.00002 1.91897 A19 1.90436 -0.00000 0.00001 -0.00001 0.00001 1.90437 A20 1.87444 0.00000 0.00004 -0.00001 0.00003 1.87447 A21 1.94464 -0.00000 0.00003 -0.00005 -0.00002 1.94462 A22 1.89452 -0.00000 0.00001 -0.00003 -0.00002 1.89450 A23 1.87817 0.00000 -0.00001 0.00005 0.00004 1.87821 A24 1.89317 0.00000 0.00002 -0.00001 0.00001 1.89318 A25 1.94494 0.00000 -0.00003 0.00003 -0.00000 1.94493 A26 1.90762 -0.00000 -0.00003 0.00002 -0.00001 1.90761 A27 2.14860 0.00001 0.00002 0.00004 0.00006 2.14866 A28 2.10491 -0.00001 -0.00001 -0.00003 -0.00004 2.10487 A29 2.02966 -0.00000 -0.00002 -0.00001 -0.00002 2.02964 A30 1.92087 -0.00000 0.00004 -0.00003 0.00002 1.92089 A31 1.93092 0.00000 -0.00001 0.00002 0.00001 1.93093 A32 1.92111 0.00000 -0.00002 0.00002 -0.00001 1.92110 A33 1.90061 -0.00000 0.00000 -0.00000 -0.00000 1.90061 A34 1.89729 -0.00000 -0.00000 -0.00001 -0.00001 1.89728 A35 1.89240 -0.00000 -0.00000 0.00000 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-3.11763 0.00000 -0.00003 -0.00006 -0.00010 -3.11773 D61 1.06434 0.00000 -0.00005 -0.00005 -0.00011 1.06424 D62 -1.02680 -0.00000 -0.00003 -0.00008 -0.00011 -1.02690 D63 1.92993 -0.00000 -0.00003 0.00011 0.00007 1.93000 D64 -1.23644 0.00000 -0.00005 0.00016 0.00011 -1.23633 D65 -2.17863 0.00000 -0.00003 0.00010 0.00007 -2.17855 D66 0.93819 0.00000 -0.00005 0.00016 0.00011 0.93830 D67 -0.10860 0.00000 -0.00000 0.00009 0.00009 -0.10851 D68 3.00821 0.00000 -0.00002 0.00015 0.00013 3.00834 D69 0.00104 -0.00000 0.00002 0.00001 0.00004 0.00108 D70 -3.14013 0.00000 0.00004 0.00001 0.00005 -3.14008 D71 3.13631 -0.00000 -0.00000 -0.00001 -0.00001 3.13630 D72 -0.00487 -0.00000 0.00001 -0.00001 0.00000 -0.00487 D73 3.13928 -0.00000 -0.00001 -0.00003 -0.00004 3.13924 D74 0.00653 -0.00000 -0.00002 -0.00003 -0.00006 0.00647 D75 0.00385 0.00000 0.00001 -0.00001 0.00000 0.00385 D76 -3.12890 -0.00000 -0.00000 -0.00001 -0.00001 -3.12891 D77 -3.13896 0.00000 -0.00000 0.00002 0.00001 -3.13895 D78 0.00282 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-3.13965 -0.00000 -0.00000 -0.00000 -0.00001 -3.13966 D115 3.14031 -0.00000 -0.00000 -0.00001 -0.00001 3.14030 D116 -0.00008 -0.00000 -0.00001 -0.00000 -0.00001 -0.00009 D117 -0.00100 -0.00000 0.00001 -0.00001 -0.00000 -0.00100 D118 -3.14090 -0.00000 0.00000 -0.00003 -0.00002 -3.14092 D119 3.13658 0.00000 0.00002 0.00001 0.00003 3.13661 D120 -0.00332 -0.00000 0.00002 -0.00001 0.00001 -0.00331 D121 0.00189 0.00000 -0.00001 0.00000 -0.00001 0.00188 D122 -3.14140 0.00000 -0.00001 0.00002 0.00001 -3.14138 D123 -3.14090 -0.00000 -0.00000 -0.00000 -0.00001 -3.14090 D124 -0.00100 0.00000 -0.00000 0.00002 0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002258 0.000006 NO RMS Displacement 0.000356 0.000004 NO Predicted change in Energy=-2.032563D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742570 -1.719588 2.572484 2 9 0 -3.563670 -1.080912 1.750253 3 9 0 -7.002729 -1.087461 -1.417296 4 8 0 -0.860916 0.263165 -1.266127 5 7 0 -2.109369 2.032699 0.713193 6 7 0 1.543495 -1.030826 0.240247 7 7 0 -1.805721 2.730296 -0.400876 8 7 0 -3.488557 3.731993 0.714625 9 7 0 8.626679 0.975682 -1.667684 10 6 0 -1.548762 -0.218974 -0.142891 11 6 0 -0.888307 -1.573660 0.260928 12 6 0 -1.412188 0.800054 1.011264 13 6 0 -3.027466 -0.455795 -0.472449 14 6 0 -0.801736 -2.522811 -0.935331 15 6 0 0.473281 -1.396524 0.875082 16 6 0 -3.961977 -0.872279 0.475344 17 6 0 -3.505627 -0.265783 -1.770336 18 6 0 2.643028 -0.976868 1.065457 19 6 0 -5.298903 -1.091184 0.190251 20 6 0 -4.838849 -0.473152 -2.107906 21 6 0 -3.115396 2.640691 1.360579 22 6 0 2.394553 -1.317704 2.371787 23 6 0 -5.715537 -0.882670 -1.115881 24 6 0 3.936191 -0.568151 0.499348 25 6 0 -2.662479 3.737490 -0.355707 26 6 0 5.119434 -0.611637 1.250352 27 6 0 3.994819 -0.120510 -0.827799 28 6 0 6.325718 -0.215215 0.698498 29 6 0 5.196718 0.277521 -1.390259 30 6 0 6.371703 0.233634 -0.628801 31 6 0 7.615007 0.642892 -1.202279 32 1 0 -1.536473 -2.016760 1.023915 33 1 0 -0.351590 1.025391 1.150653 34 1 0 -1.822013 0.405893 1.941331 35 1 0 -0.139390 -2.106870 -1.695809 36 1 0 -1.790222 -2.680151 -1.374520 37 1 0 -0.406539 -3.491271 -0.617954 38 1 0 -1.042287 1.220513 -1.327726 39 1 0 -2.795200 0.046378 -2.527581 40 1 0 -5.988096 -1.412661 0.961845 41 1 0 -5.198837 -0.322796 -3.119359 42 1 0 -3.531430 2.262626 2.284206 43 1 0 3.077126 -1.349242 3.208902 44 1 0 -2.682109 4.499773 -1.122359 45 1 0 5.104859 -0.965833 2.275982 46 1 0 3.079032 -0.089527 -1.407608 47 1 0 7.236616 -0.253434 1.286349 48 1 0 5.233145 0.624377 -2.417561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430314 0.000000 3 F 8.735422 4.675525 0.000000 4 O 4.608407 4.267314 6.290382 0.000000 5 N 5.066575 3.589577 6.182181 2.933870 0.000000 6 N 2.560313 5.325952 8.705665 3.118456 4.790854 7 N 5.927574 4.716254 6.528191 2.779937 1.349072 8 N 7.146595 4.923639 6.334164 4.781280 2.188552 9 N 9.348940 12.826398 15.766980 9.522783 11.047561 10 C 3.856852 2.895995 5.667816 1.402587 2.473296 11 C 2.832729 3.101364 6.359165 2.388843 3.834236 12 C 3.664558 2.951782 6.380813 2.403884 1.447177 13 C 5.008190 2.370378 4.134544 2.416768 2.905384 14 C 3.915969 4.113358 6.383168 2.806171 5.017989 15 C 1.748731 4.142766 7.825679 3.019839 4.296028 16 C 5.220028 1.351876 3.588114 3.733434 3.453640 17 C 6.246665 3.614188 3.609642 2.743813 3.660666 18 C 2.536632 6.245228 9.960769 4.387663 5.636210 19 C 6.524517 2.333398 2.342487 4.863232 4.495024 20 C 7.389987 4.108631 2.353018 4.132155 4.657033 21 C 5.946819 3.768703 6.060286 4.199391 1.341958 22 C 1.711969 5.995231 10.135042 5.131437 5.853328 23 C 7.484091 3.589506 1.337780 4.990276 4.984911 24 C 3.977803 7.620736 11.117697 5.178825 6.584752 25 C 7.067416 5.335186 6.576086 4.018137 2.086813 26 C 4.704521 8.710133 12.421336 6.546948 7.715999 27 C 4.969516 8.043599 11.055703 4.890552 6.653727 28 C 6.078363 9.982766 13.523494 7.465675 8.729492 29 C 6.287385 9.404922 12.275603 6.058923 7.802824 30 C 6.763907 10.300465 13.462632 7.260706 8.773037 31 C 8.189049 11.689815 14.721364 8.484665 10.008201 32 H 2.771356 2.347958 6.058306 3.301322 4.101570 33 H 3.279284 3.887608 7.436139 2.584806 2.072638 34 H 3.390149 2.297927 6.352189 3.351397 2.058493 35 H 4.375633 4.965242 6.944220 2.514417 5.178817 36 H 4.787124 3.932797 5.450571 3.088441 5.164432 37 H 3.825991 4.624469 7.065902 3.836976 5.931765 38 H 5.200149 4.596508 6.392311 0.976322 2.442061 39 H 6.453303 4.490122 4.496847 2.319422 3.862442 40 H 6.927499 2.570892 2.606827 5.836114 5.193925 41 H 8.345563 5.192459 2.595334 4.753459 5.457254 42 H 5.848779 3.386059 6.080635 4.871791 2.131479 43 H 2.447924 6.804398 11.093860 6.175267 6.675764 44 H 8.003796 6.338225 7.069083 4.613703 3.127897 45 H 4.436848 8.685219 12.658941 7.046094 7.967345 46 H 4.894618 7.421619 10.131035 3.958232 5.993425 47 H 6.780588 10.841868 14.517722 8.506000 9.638586 48 H 7.110555 9.882442 12.395465 6.212396 8.105401 6 7 8 9 10 6 N 0.000000 7 N 5.076843 0.000000 8 N 6.944857 2.253814 0.000000 9 N 7.605115 10.654504 12.651150 0.000000 10 C 3.219931 2.971663 4.484225 10.358176 0.000000 11 C 2.491739 4.450132 5.925968 10.037612 1.560271 12 C 3.561271 2.423808 3.604937 10.391653 1.545686 13 C 4.661790 3.413058 4.377136 11.802408 1.533381 14 C 3.017965 5.374827 7.004566 10.083195 2.548269 15 C 1.296961 4.883909 6.482561 8.864024 2.551774 16 C 5.512770 4.289027 4.634728 12.902783 2.575389 17 C 5.488294 3.706965 4.707179 12.196091 2.545602 18 C 1.375811 5.973656 7.739043 6.861967 4.427822 19 C 6.842847 5.211091 5.178355 14.200201 3.864620 20 C 6.823426 4.730317 5.241490 13.550402 3.840646 21 C 6.036593 2.196816 1.321910 12.240056 3.590605 22 C 2.313020 6.458813 7.928216 7.772795 4.804222 23 C 7.386107 5.371352 5.441076 14.472634 4.330036 24 C 2.450754 6.682793 8.582801 5.392599 5.533454 25 C 6.386096 1.323070 1.352053 11.695895 4.115733 26 C 3.739434 7.864657 9.656688 4.830661 6.823500 27 C 2.824603 6.477316 8.556972 4.833340 5.586599 28 C 4.872870 8.718082 10.578313 3.508771 7.919304 29 C 4.209080 7.485261 9.581123 3.511272 6.877786 30 C 5.066133 8.553101 10.548367 2.591299 7.948254 31 C 6.461073 9.682438 11.683587 1.162253 9.264976 32 H 3.327522 4.963574 6.079017 10.931106 2.143274 33 H 2.940785 2.725516 4.166098 9.410357 2.157527 34 H 4.035405 3.299856 3.917285 11.069093 2.192967 35 H 2.781777 5.277469 7.149785 9.292302 2.821708 36 H 4.054801 5.497378 6.954456 11.043681 2.762717 37 H 3.254679 6.380653 7.965560 10.131863 3.498327 38 H 3.770058 1.929074 4.057458 9.678038 1.931961 39 H 5.257900 3.564458 4.957460 11.491839 2.703843 40 H 7.575709 6.042629 5.725057 15.040288 4.727898 41 H 7.566194 5.312698 5.836592 13.962031 4.710964 42 H 6.385880 3.225904 2.150456 12.848863 3.997513 43 H 3.356535 7.315417 8.668827 7.744928 5.823304 44 H 7.092246 2.102294 2.148105 11.857710 4.950798 45 H 4.102652 8.281488 9.917368 5.632513 7.118948 46 H 2.441176 5.729374 7.889304 5.654972 4.799244 47 H 5.840401 9.670224 11.455995 3.488454 8.900943 48 H 4.839128 7.618895 9.774250 3.493108 7.202752 11 12 13 14 15 11 C 0.000000 12 C 2.544008 0.000000 13 C 2.522591 2.527388 0.000000 14 C 1.529515 3.899143 3.072571 0.000000 15 C 1.504156 2.898015 3.867304 2.484309 0.000000 16 C 3.159961 3.096019 1.394662 3.834238 4.483987 17 C 3.561873 3.640851 1.396156 3.619728 4.910043 18 C 3.670662 4.427771 5.898404 4.273113 2.218142 19 C 4.437469 4.399705 2.449962 4.851907 5.820682 20 C 4.735955 4.805444 2.440518 4.676999 6.161945 21 C 4.891821 2.531972 3.599437 6.106224 5.423413 22 C 3.911319 4.563683 6.183111 4.754532 2.436724 23 C 5.067072 5.086760 2.796775 5.183445 6.521461 24 C 4.933932 5.544294 7.032037 5.322307 3.580380 25 C 5.633493 3.472804 4.210758 6.556653 6.140515 26 C 6.164203 6.686711 8.328524 6.594699 4.726903 27 C 5.209788 5.784921 7.039260 5.365590 4.114516 28 C 7.353842 7.810491 9.429265 7.667790 5.973080 29 C 6.571212 7.051098 8.307667 6.635531 5.499550 30 C 7.534301 7.974936 9.425718 7.690916 6.301624 31 C 8.908447 9.295951 10.723899 8.996361 7.712256 32 H 1.094809 2.819583 2.626553 2.152805 2.108543 33 H 2.799062 1.093194 3.462469 4.140495 2.573329 34 H 2.759382 1.090112 2.832306 4.230065 3.107083 35 H 2.161945 4.171146 3.544523 1.090888 2.736683 36 H 2.170820 4.236355 2.700419 1.093044 3.439746 37 H 2.163739 4.699059 4.013047 1.093080 2.718678 38 H 3.217908 2.405096 2.735406 3.771514 3.741416 39 H 3.746537 3.873522 2.128307 3.620758 4.933867 40 H 5.150248 5.083059 3.426094 5.632943 6.461980 41 H 5.618866 5.715028 3.426174 5.380012 7.020069 42 H 5.079060 2.872401 3.904221 6.380992 5.604705 43 H 4.946269 5.440866 7.184473 5.796336 3.496993 44 H 6.482114 4.455667 5.009921 7.272377 6.979439 45 H 6.352003 6.869480 8.599344 6.901056 4.857934 46 H 4.552630 5.178161 6.188537 4.604810 3.702547 47 H 8.295111 8.717070 10.415647 8.642976 6.871571 48 H 7.034050 7.479850 8.554995 6.965745 6.130404 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.632138 6.808327 0.000000 19 C 1.384402 2.782270 7.990827 0.000000 20 C 2.757062 1.390841 8.142631 2.423869 0.000000 21 C 3.720389 4.289813 6.806855 4.479315 4.969577 22 C 6.648336 7.285317 1.372737 7.999980 8.550031 23 C 2.367927 2.385910 8.639023 1.386738 1.385785 24 C 7.904058 7.786113 1.469626 9.255056 9.154678 25 C 4.860999 4.328772 7.238320 5.528553 5.053345 26 C 9.118146 9.145263 2.510013 10.483106 10.510208 27 C 8.097773 7.560831 2.478932 9.399569 8.932901 28 C 10.311071 10.136717 3.778489 11.668652 11.514773 29 C 9.417229 8.727568 3.758373 10.701842 10.089159 30 C 10.451179 9.955610 4.270696 11.774083 11.329775 31 C 11.795623 11.172147 5.699721 13.104015 12.536517 32 H 2.737487 3.840746 4.307125 3.963277 4.805905 33 H 4.134258 4.488570 3.603337 5.466093 5.744505 34 H 2.891762 4.130639 4.755604 4.170885 5.125460 35 H 4.566212 3.837539 4.079625 5.586539 4.992372 36 H 3.377413 2.988053 5.339322 4.157423 3.834427 37 H 4.549238 4.619102 4.296040 5.508978 5.565463 38 H 4.019382 2.910846 4.912978 5.076118 4.229784 39 H 3.350054 1.084237 6.597823 3.866418 2.150010 40 H 2.152639 3.865592 8.642740 1.083371 3.409812 41 H 3.841047 2.165657 8.912650 3.399110 1.084082 42 H 3.644857 4.778371 7.078390 4.330895 5.337085 43 H 7.566294 8.324622 2.218437 8.907116 9.575941 44 H 5.748883 4.879404 7.945893 6.311051 5.509339 45 H 9.244380 9.539561 2.743375 10.611515 10.878352 46 H 7.330349 6.596997 2.663367 8.587564 7.958042 47 H 11.244962 11.168673 4.655448 12.611205 12.545362 48 H 9.754956 8.807805 4.626457 10.984893 10.136347 21 22 23 24 25 21 C 0.000000 22 C 6.859371 0.000000 23 C 5.030672 8.838928 0.000000 24 C 7.795080 2.538603 9.791003 0.000000 25 C 2.086561 7.652959 5.589715 7.925409 0.000000 26 C 8.854502 3.030037 11.093652 1.402127 9.058283 27 C 7.935262 3.772462 9.744480 1.401834 7.708868 28 C 9.885807 4.412418 12.195461 2.423646 9.875368 29 C 9.068788 4.954781 10.977187 2.423779 8.649200 30 C 9.987823 5.218036 12.148447 2.801303 9.693711 31 C 11.211645 6.623520 13.417831 4.230348 10.766612 32 H 4.929319 4.214072 4.830058 5.685393 6.023507 33 H 3.208097 3.810849 6.127789 4.620459 3.868437 34 H 2.646590 4.575533 5.115317 6.015396 4.133075 35 H 6.382589 4.856849 5.738327 4.878189 6.505259 36 H 6.127659 5.779569 4.325035 6.384648 6.556289 37 H 6.989525 4.637787 5.936176 5.352784 7.577139 38 H 3.679901 5.651620 5.129086 5.596674 3.147223 39 H 4.685165 7.266227 3.374077 7.406185 4.284736 40 H 4.984080 8.500927 2.161510 9.970887 6.270544 41 H 5.761321 9.423486 2.143446 9.828732 5.527821 42 H 1.081252 6.924140 5.120919 8.183177 3.146338 43 H 7.594946 1.080584 9.809810 2.947844 8.457207 44 H 3.131917 8.474939 6.178384 8.492096 1.081303 45 H 9.023168 2.734730 11.339868 2.163415 9.454024 46 H 7.313541 4.032463 8.835079 2.144827 6.979792 47 H 10.749215 5.075078 13.188059 3.407524 10.798884 48 H 9.382857 5.896367 11.128307 3.407723 8.734048 26 27 28 29 30 26 C 0.000000 27 C 2.413436 0.000000 28 C 1.384491 2.787766 0.000000 29 C 2.787364 1.385407 2.424940 0.000000 30 C 2.411199 2.411348 1.401892 1.400834 0.000000 31 C 3.717139 3.718707 2.451849 2.452948 1.429046 32 H 6.806375 6.133498 8.072515 7.511845 8.386596 33 H 5.711558 4.911072 6.806613 6.148110 6.999715 34 H 7.049574 6.463799 8.265344 7.770363 8.589076 35 H 6.210540 4.668056 7.149033 5.852583 7.000771 36 H 7.675418 6.349595 8.731654 7.587186 8.698463 37 H 6.505324 5.547794 7.601899 6.796819 7.734314 38 H 6.926042 5.236478 7.775242 6.310176 7.511969 39 H 8.794725 7.001533 9.678179 8.075746 9.363362 40 H 11.140112 10.224044 12.374702 11.553752 12.570008 41 H 11.209126 9.477102 12.140962 10.555459 11.848624 42 H 9.174295 8.485773 10.286765 9.675893 10.520194 43 H 2.924210 4.318205 4.259284 5.318958 5.299784 44 H 9.623946 8.124970 10.328967 8.942879 10.020731 45 H 1.085166 3.402971 2.131286 3.872427 3.388419 46 H 3.391252 1.084345 3.872008 2.149330 3.398920 47 H 2.147572 3.872536 1.084788 3.406953 2.157106 48 H 3.872240 2.148407 3.407118 1.084890 2.156075 31 32 33 34 35 31 C 0.000000 32 H 9.786688 0.000000 33 H 8.315603 3.267215 0.000000 34 H 9.949663 2.606229 1.780756 0.000000 35 H 8.242295 3.058898 4.237739 4.730114 0.000000 36 H 9.976502 2.501393 4.709267 4.529850 1.776830 37 H 9.043116 2.479248 4.850900 4.872514 1.774741 38 H 8.677449 4.031671 2.580212 3.458079 3.467302 39 H 10.511168 4.295818 4.523174 4.587757 3.518757 40 H 13.926706 4.492854 6.144099 4.650030 6.461611 41 H 12.992395 5.783523 6.598970 6.127357 5.550443 42 H 11.790766 4.886853 3.595425 2.546985 6.814613 43 H 6.634718 5.148305 4.650954 5.356192 5.914065 44 H 10.996022 6.955873 4.761221 5.185154 7.102252 45 H 4.581172 6.839547 5.916432 7.069312 6.676768 46 H 4.599312 5.561422 4.422319 5.956599 3.809326 47 H 2.672050 8.952389 7.696406 9.106177 8.169084 48 H 2.674045 8.040342 6.639445 8.295959 6.069989 36 37 38 39 40 36 H 0.000000 37 H 1.773382 0.000000 38 H 3.971999 4.807168 0.000000 39 H 3.126258 4.676252 2.427128 0.000000 40 H 4.968630 6.161994 6.052832 4.949695 0.000000 41 H 4.496692 6.265970 4.782119 2.502791 4.297320 42 H 6.391332 7.162040 4.508646 5.348560 4.614280 43 H 6.816902 5.600807 6.644863 8.327017 9.339783 44 H 7.239500 8.324027 3.672157 4.671206 7.087336 45 H 7.987940 6.717753 7.453470 9.301060 11.179457 46 H 5.515619 4.934027 4.325258 5.981589 9.464555 47 H 9.718692 8.516324 8.806028 10.736539 13.279387 48 H 7.831700 7.209937 6.397200 8.049877 11.894796 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.468622 7.587732 0.000000 44 H 5.794748 4.163035 9.281142 0.000000 45 H 11.648577 9.220005 2.264739 10.102397 0.000000 46 H 8.456217 7.928450 4.785296 7.371145 4.294266 47 H 13.193011 11.103022 4.711514 11.259483 2.455865 48 H 10.498376 10.080093 6.340401 8.907721 4.957275 46 47 48 46 H 0.000000 47 H 4.956791 0.000000 48 H 2.483922 4.301557 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757889 0.0627405 0.0597810 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6902633028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000003 -0.000035 -0.000018 Rot= 1.000000 -0.000011 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3060 357. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1449 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250926 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002603 -0.000001257 -0.000010899 2 9 0.000001070 -0.000001614 0.000000917 3 9 -0.000008750 -0.000000388 -0.000002157 4 8 -0.000004190 -0.000001703 -0.000001774 5 7 -0.000009036 0.000015320 0.000016493 6 7 -0.000002981 0.000001967 0.000012421 7 7 0.000000889 0.000003316 -0.000001338 8 7 0.000007207 -0.000006876 -0.000001147 9 7 -0.000011910 0.000005784 0.000008266 10 6 0.000002184 -0.000010438 0.000007381 11 6 0.000001776 0.000011794 -0.000005185 12 6 -0.000000347 -0.000004236 -0.000012286 13 6 -0.000002821 0.000000402 -0.000007037 14 6 -0.000001268 0.000000035 0.000000913 15 6 0.000002106 -0.000000268 -0.000001211 16 6 0.000007524 -0.000001061 0.000001183 17 6 0.000004685 0.000002309 0.000004856 18 6 0.000002786 0.000002150 -0.000001559 19 6 -0.000013853 -0.000000044 -0.000010590 20 6 -0.000007031 -0.000001892 0.000000044 21 6 0.000001800 -0.000009934 -0.000004629 22 6 0.000001399 -0.000002641 0.000000029 23 6 0.000015900 0.000001287 0.000008217 24 6 0.000001399 -0.000003102 -0.000004183 25 6 0.000001522 -0.000000939 0.000002224 26 6 -0.000001092 0.000005049 -0.000010295 27 6 -0.000000976 -0.000005722 0.000010347 28 6 -0.000010686 0.000000603 -0.000006862 29 6 0.000005954 0.000001132 0.000006489 30 6 -0.000005054 0.000005524 0.000005811 31 6 0.000021241 -0.000007564 -0.000016438 32 1 0.000000080 -0.000004222 0.000002951 33 1 0.000002022 0.000000395 -0.000000413 34 1 -0.000001043 -0.000000413 0.000003029 35 1 -0.000000815 0.000001464 0.000000098 36 1 -0.000001949 -0.000000980 -0.000003782 37 1 0.000001549 -0.000002195 -0.000003630 38 1 0.000002933 0.000002789 0.000001706 39 1 0.000000457 0.000001917 0.000000923 40 1 0.000002928 -0.000000510 0.000000143 41 1 0.000001081 0.000001419 0.000001923 42 1 -0.000002395 0.000001565 0.000005135 43 1 0.000000610 -0.000002014 -0.000001374 44 1 -0.000001885 0.000001886 0.000003126 45 1 0.000000579 -0.000001467 0.000004365 46 1 -0.000002417 0.000001365 -0.000001978 47 1 0.000000847 0.000000101 -0.000000292 48 1 0.000000578 0.000001908 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021241 RMS 0.000005588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015225 RMS 0.000002954 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= -1.60D-08 DEPred=-2.03D-08 R= 7.85D-01 Trust test= 7.85D-01 RLast= 1.65D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00155 0.00359 0.00472 0.00540 0.00711 Eigenvalues --- 0.00821 0.00982 0.01282 0.01498 0.01626 Eigenvalues --- 0.01706 0.01800 0.01906 0.02003 0.02062 Eigenvalues --- 0.02073 0.02136 0.02143 0.02173 0.02176 Eigenvalues --- 0.02181 0.02182 0.02196 0.02211 0.02216 Eigenvalues --- 0.02237 0.02245 0.02270 0.02277 0.02283 Eigenvalues --- 0.02399 0.02475 0.02488 0.02530 0.02732 Eigenvalues --- 0.02831 0.03869 0.04847 0.04920 0.05257 Eigenvalues --- 0.05571 0.05637 0.05708 0.05919 0.06066 Eigenvalues --- 0.06723 0.08100 0.08342 0.09358 0.12765 Eigenvalues --- 0.14665 0.15753 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16034 0.16081 0.16277 0.16390 0.17018 Eigenvalues --- 0.17827 0.18968 0.20270 0.21975 0.22315 Eigenvalues --- 0.22696 0.22986 0.23466 0.24089 0.24186 Eigenvalues --- 0.24382 0.24660 0.24770 0.24975 0.24995 Eigenvalues --- 0.25016 0.25534 0.25692 0.25964 0.26700 Eigenvalues --- 0.27545 0.28083 0.29187 0.29614 0.30865 Eigenvalues --- 0.31883 0.33308 0.33361 0.34382 0.34459 Eigenvalues --- 0.34484 0.34552 0.34754 0.34856 0.35227 Eigenvalues --- 0.35397 0.35405 0.35459 0.35478 0.35508 Eigenvalues --- 0.35573 0.35648 0.35843 0.35881 0.36000 Eigenvalues --- 0.36433 0.41448 0.41698 0.42276 0.42647 Eigenvalues --- 0.42948 0.43403 0.45250 0.45731 0.46356 Eigenvalues --- 0.46793 0.47139 0.47510 0.47621 0.47795 Eigenvalues --- 0.48345 0.48503 0.48885 0.50199 0.52696 Eigenvalues --- 0.53395 0.54016 0.56291 0.57290 0.61409 Eigenvalues --- 0.63132 0.66123 1.27435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.38301303D-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: 1.73489 -0.61237 -0.12252 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042152 RMS(Int)= 0.00000006 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 3.30462 -0.00001 0.00007 -0.00003 0.00004 3.30466 R2 3.23515 0.00000 -0.00002 0.00001 -0.00001 3.23514 R3 2.55468 0.00000 0.00001 -0.00000 0.00001 2.55469 R4 2.52804 0.00001 -0.00002 0.00001 -0.00000 2.52804 R5 2.65050 0.00000 -0.00004 0.00001 -0.00003 2.65047 R6 1.84498 0.00000 -0.00001 0.00001 -0.00001 1.84498 R7 2.54938 0.00001 -0.00002 0.00001 -0.00001 2.54937 R8 2.73477 0.00001 -0.00001 0.00002 0.00001 2.73477 R9 2.53593 -0.00001 0.00001 -0.00001 0.00000 2.53593 R10 2.45090 -0.00001 -0.00001 -0.00001 -0.00002 2.45089 R11 2.59991 -0.00000 0.00003 -0.00001 0.00002 2.59993 R12 2.50024 -0.00000 -0.00001 -0.00000 -0.00001 2.50023 R13 2.49805 -0.00000 -0.00000 -0.00000 -0.00001 2.49804 R14 2.55501 -0.00000 0.00002 -0.00001 0.00001 2.55502 R15 2.19634 -0.00001 0.00001 -0.00001 -0.00000 2.19634 R16 2.94848 -0.00001 0.00002 -0.00002 0.00001 2.94849 R17 2.92092 0.00000 -0.00001 0.00001 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 0.00000 0.00000 2.89767 R19 2.89036 0.00000 -0.00002 0.00001 -0.00000 2.89036 R20 2.84244 -0.00000 -0.00001 0.00000 -0.00001 2.84243 R21 2.06889 0.00000 -0.00000 0.00001 0.00000 2.06889 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06001 0.00000 -0.00001 0.00001 -0.00000 2.06001 R24 2.63553 -0.00000 -0.00003 0.00000 -0.00002 2.63551 R25 2.63835 -0.00001 0.00003 -0.00001 0.00001 2.63837 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06555 0.00000 -0.00000 0.00001 0.00001 2.06556 R28 2.06562 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61614 0.00001 0.00001 0.00001 0.00002 2.61616 R30 2.62831 0.00000 -0.00002 0.00001 -0.00001 2.62830 R31 2.04891 0.00000 -0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 -0.00001 -0.00000 -0.00001 2.59409 R33 2.77719 -0.00000 -0.00001 -0.00000 -0.00001 2.77718 R34 2.62056 -0.00001 -0.00001 -0.00001 -0.00002 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00002 -0.00001 0.00001 2.61877 R37 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R38 2.04327 0.00000 -0.00000 0.00001 0.00000 2.04327 R39 2.04201 -0.00000 -0.00000 0.00000 -0.00000 2.04201 R40 2.64964 -0.00001 0.00000 -0.00001 -0.00000 2.64963 R41 2.64908 -0.00001 0.00000 -0.00001 -0.00001 2.64907 R42 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61631 -0.00000 0.00001 -0.00001 0.00001 2.61632 R44 2.05067 0.00001 -0.00001 0.00001 0.00000 2.05067 R45 2.61804 0.00000 -0.00000 0.00001 0.00000 2.61804 R46 2.04912 0.00000 -0.00000 0.00001 0.00000 2.04912 R47 2.64919 -0.00001 -0.00001 -0.00001 -0.00001 2.64918 R48 2.04995 0.00000 -0.00001 0.00000 -0.00000 2.04995 R49 2.64719 -0.00001 0.00001 -0.00001 -0.00000 2.64719 R50 2.05014 0.00000 -0.00001 0.00000 -0.00000 2.05014 R51 2.70051 0.00001 -0.00001 0.00002 0.00001 2.70051 A1 1.56223 0.00000 -0.00002 0.00001 -0.00000 1.56223 A2 1.87181 0.00000 0.00001 0.00001 0.00002 1.87184 A3 2.09682 -0.00001 -0.00000 -0.00001 -0.00002 2.09680 A4 1.91011 0.00000 0.00000 0.00001 0.00001 1.91012 A5 2.27535 0.00000 0.00001 0.00001 0.00002 2.27537 A6 1.95728 0.00001 0.00000 0.00002 0.00002 1.95730 A7 1.79230 -0.00000 0.00000 -0.00000 -0.00000 1.79230 A8 1.79027 0.00001 -0.00001 0.00001 0.00000 1.79027 A9 1.87353 -0.00000 0.00003 -0.00003 -0.00000 1.87353 A10 1.90500 -0.00000 0.00001 0.00001 0.00002 1.90502 A11 1.93253 0.00000 -0.00001 0.00000 -0.00001 1.93252 A12 1.91957 0.00000 -0.00002 0.00001 -0.00001 1.91956 A13 1.90682 0.00000 -0.00002 0.00001 -0.00001 1.90681 A14 1.92571 -0.00000 0.00001 -0.00000 0.00001 1.92572 A15 1.93942 -0.00000 0.00001 -0.00001 0.00000 1.93942 A16 1.96774 -0.00000 -0.00000 -0.00000 -0.00000 1.96774 A17 1.85580 0.00000 -0.00003 0.00003 -0.00000 1.85580 A18 1.91897 0.00000 -0.00002 0.00002 0.00000 1.91897 A19 1.90437 -0.00000 0.00001 -0.00001 -0.00000 1.90437 A20 1.87447 -0.00000 0.00003 -0.00003 0.00000 1.87448 A21 1.94462 0.00001 -0.00003 0.00006 0.00003 1.94465 A22 1.89450 -0.00000 -0.00001 -0.00001 -0.00002 1.89448 A23 1.87821 -0.00000 0.00004 -0.00003 0.00000 1.87821 A24 1.89318 -0.00000 0.00001 0.00000 0.00001 1.89319 A25 1.94493 -0.00000 -0.00000 -0.00002 -0.00002 1.94492 A26 1.90761 0.00000 -0.00001 -0.00000 -0.00001 1.90760 A27 2.14866 -0.00000 0.00005 -0.00002 0.00004 2.14869 A28 2.10487 0.00000 -0.00003 0.00001 -0.00002 2.10485 A29 2.02964 0.00000 -0.00002 0.00001 -0.00001 2.02962 A30 1.92089 -0.00000 0.00002 -0.00002 0.00000 1.92089 A31 1.93093 0.00000 0.00000 0.00001 0.00001 1.93094 A32 1.92110 0.00000 -0.00001 0.00002 0.00001 1.92111 A33 1.90061 -0.00000 -0.00000 -0.00001 -0.00001 1.90060 A34 1.89728 -0.00000 -0.00001 -0.00000 -0.00001 1.89726 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98246 -0.00000 -0.00000 -0.00001 -0.00001 1.98245 A37 2.11059 -0.00000 -0.00002 -0.00000 -0.00002 2.11057 A38 2.18990 0.00001 0.00002 0.00001 0.00004 2.18994 A39 2.08238 0.00000 0.00000 -0.00000 0.00000 2.08238 A40 2.04242 0.00000 -0.00002 0.00001 -0.00002 2.04240 A41 2.15838 -0.00000 0.00002 -0.00000 0.00002 2.15840 A42 2.13368 -0.00000 0.00001 -0.00000 0.00000 2.13369 A43 2.05334 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 A44 2.09613 0.00000 -0.00001 0.00001 0.00000 2.09613 A45 2.00026 -0.00000 -0.00001 -0.00001 -0.00002 2.00025 A46 2.07498 -0.00000 0.00000 -0.00001 -0.00001 2.07497 A47 2.20793 0.00001 0.00001 0.00001 0.00003 2.20796 A48 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 A49 2.11133 -0.00000 -0.00000 -0.00001 -0.00001 2.11132 A50 2.12270 0.00000 0.00000 0.00001 0.00001 2.12271 A51 2.06773 0.00000 0.00001 -0.00000 0.00001 2.06774 A52 2.12243 -0.00000 0.00000 -0.00000 0.00000 2.12243 A53 2.09302 0.00000 -0.00001 0.00000 -0.00001 2.09301 A54 1.92828 -0.00000 0.00000 -0.00001 -0.00001 1.92827 A55 2.14376 0.00001 -0.00006 0.00003 -0.00002 2.14374 A56 2.21112 -0.00000 0.00005 -0.00002 0.00003 2.21115 A57 1.92251 -0.00000 0.00003 -0.00001 0.00002 1.92253 A58 2.10815 0.00000 -0.00003 0.00001 -0.00002 2.10813 A59 2.25251 0.00000 -0.00000 0.00000 0.00000 2.25251 A60 2.06949 -0.00000 0.00002 -0.00000 0.00002 2.06950 A61 2.08593 -0.00000 -0.00000 -0.00000 -0.00001 2.08593 A62 2.12776 0.00000 -0.00002 0.00001 -0.00001 2.12775 A63 2.12659 0.00001 0.00001 0.00001 0.00002 2.12660 A64 2.08322 -0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.07338 -0.00000 -0.00001 -0.00001 -0.00001 2.07337 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12258 0.00000 0.00000 0.00001 0.00001 2.12260 A68 2.15682 -0.00000 -0.00000 -0.00001 -0.00001 2.15681 A69 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A70 2.10020 -0.00000 0.00001 0.00000 0.00001 2.10022 A71 2.07361 -0.00000 -0.00001 -0.00000 -0.00002 2.07359 A72 2.10876 0.00000 0.00001 0.00000 0.00001 2.10877 A73 2.07148 -0.00000 -0.00001 0.00000 -0.00001 2.07147 A74 2.10295 -0.00000 0.00000 -0.00001 -0.00000 2.10295 A75 2.09168 0.00000 -0.00001 0.00001 0.00001 2.09168 A76 2.10079 -0.00000 0.00000 -0.00001 -0.00001 2.10079 A77 2.09071 -0.00000 0.00000 -0.00001 -0.00000 2.09071 A78 2.09207 0.00000 -0.00001 0.00001 -0.00000 2.09207 A79 2.10067 -0.00000 0.00001 -0.00000 0.00001 2.10068 A80 2.09044 -0.00000 -0.00000 -0.00001 -0.00001 2.09044 A81 2.09113 -0.00001 0.00001 -0.00002 -0.00001 2.09112 A82 2.09460 0.00000 -0.00001 0.00001 0.00000 2.09461 A83 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09746 A84 3.14064 -0.00000 0.00002 -0.00003 -0.00001 3.14063 A85 3.14140 -0.00002 0.00030 -0.00071 -0.00041 3.14100 D1 0.00646 0.00000 -0.00003 -0.00001 -0.00003 0.00642 D2 3.12606 0.00000 -0.00001 0.00001 0.00000 3.12607 D3 -0.00461 -0.00000 0.00003 -0.00001 0.00002 -0.00459 D4 3.13229 0.00000 0.00008 0.00001 0.00009 3.13238 D5 -2.79674 0.00000 0.00017 0.00009 0.00026 -2.79648 D6 -0.71677 0.00000 0.00017 0.00009 0.00026 -0.71651 D7 1.40639 0.00000 0.00019 0.00009 0.00028 1.40667 D8 3.10209 -0.00000 0.00016 -0.00005 0.00010 3.10219 D9 0.00166 0.00000 -0.00007 -0.00000 -0.00007 0.00159 D10 -0.99380 -0.00000 -0.00004 -0.00015 -0.00019 -0.99399 D11 1.08976 -0.00000 -0.00005 -0.00012 -0.00017 1.08959 D12 -3.13079 -0.00000 -0.00005 -0.00015 -0.00020 -3.13099 D13 2.09685 -0.00000 0.00024 -0.00022 0.00002 2.09687 D14 -2.10278 -0.00000 0.00023 -0.00019 0.00004 -2.10274 D15 -0.04015 -0.00000 0.00023 -0.00022 0.00002 -0.04013 D16 -0.00696 -0.00000 0.00009 0.00001 0.00010 -0.00686 D17 3.14135 0.00000 -0.00006 0.00004 -0.00002 3.14133 D18 -3.10183 0.00000 -0.00017 0.00007 -0.00009 -3.10193 D19 0.04648 0.00000 -0.00032 0.00011 -0.00021 0.04627 D20 -0.00635 0.00000 0.00001 0.00002 0.00003 -0.00631 D21 -3.12478 0.00000 -0.00000 0.00000 -0.00000 -3.12478 D22 0.00271 -0.00000 0.00001 -0.00003 -0.00002 0.00269 D23 -3.13371 -0.00000 -0.00002 -0.00003 -0.00005 -3.13376 D24 0.00417 -0.00000 0.00003 -0.00001 0.00002 0.00419 D25 3.14046 -0.00000 0.00003 0.00000 0.00004 3.14050 D26 0.00881 0.00000 -0.00007 -0.00001 -0.00008 0.00873 D27 -3.13983 -0.00000 0.00009 -0.00005 0.00004 -3.13979 D28 -0.00819 0.00000 0.00002 0.00001 0.00004 -0.00815 D29 3.13883 -0.00000 0.00002 0.00000 0.00002 3.13885 D30 -0.90754 -0.00000 -0.00002 0.00011 0.00009 -0.90745 D31 1.25585 0.00000 -0.00004 0.00013 0.00009 1.25594 D32 -2.97777 -0.00000 -0.00002 0.00011 0.00009 -2.97768 D33 -2.97813 0.00000 -0.00004 0.00011 0.00007 -2.97806 D34 -0.81474 0.00000 -0.00006 0.00013 0.00007 -0.81467 D35 1.23483 0.00000 -0.00004 0.00011 0.00007 1.23490 D36 1.18895 -0.00000 -0.00003 0.00010 0.00007 1.18902 D37 -2.93085 0.00000 -0.00005 0.00012 0.00007 -2.93078 D38 -0.88128 -0.00000 -0.00003 0.00010 0.00007 -0.88121 D39 1.17228 -0.00000 -0.00008 -0.00006 -0.00014 1.17214 D40 -0.91206 -0.00000 -0.00006 -0.00009 -0.00014 -0.91220 D41 -3.01280 -0.00000 -0.00005 -0.00008 -0.00013 -3.01292 D42 -3.05977 -0.00000 -0.00005 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-3.11773 0.00000 -0.00008 -0.00002 -0.00010 -3.11783 D61 1.06424 0.00000 -0.00009 -0.00001 -0.00010 1.06413 D62 -1.02690 0.00000 -0.00009 -0.00003 -0.00011 -1.02702 D63 1.93000 0.00000 0.00006 0.00009 0.00015 1.93016 D64 -1.23633 0.00000 0.00008 0.00011 0.00019 -1.23614 D65 -2.17855 0.00000 0.00006 0.00009 0.00015 -2.17840 D66 0.93830 0.00000 0.00008 0.00011 0.00019 0.93849 D67 -0.10851 0.00000 0.00007 0.00008 0.00015 -0.10836 D68 3.00834 0.00000 0.00009 0.00010 0.00019 3.00853 D69 0.00108 -0.00000 0.00003 -0.00001 0.00002 0.00110 D70 -3.14008 -0.00000 0.00004 -0.00004 0.00001 -3.14008 D71 3.13630 -0.00000 -0.00001 0.00003 0.00002 3.13632 D72 -0.00487 -0.00000 0.00000 0.00000 0.00000 -0.00486 D73 3.13924 0.00000 -0.00004 0.00002 -0.00002 3.13922 D74 0.00647 -0.00000 -0.00005 0.00002 -0.00003 0.00645 D75 0.00385 -0.00000 0.00000 -0.00002 -0.00001 0.00384 D76 -3.12891 -0.00000 -0.00001 -0.00002 -0.00002 -3.12894 D77 -3.13895 0.00000 0.00001 -0.00002 -0.00001 -3.13896 D78 0.00284 0.00000 0.00002 -0.00002 -0.00000 0.00283 D79 0.00222 0.00000 -0.00000 0.00001 0.00001 0.00223 D80 -3.13917 0.00000 0.00001 0.00001 0.00001 -3.13916 D81 -0.00033 0.00000 -0.00001 0.00002 0.00001 -0.00032 D82 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D83 3.13223 0.00000 0.00000 0.00002 0.00002 3.13225 D84 -0.00862 0.00000 0.00001 0.00000 0.00001 -0.00860 D85 0.00219 0.00000 -0.00003 0.00002 -0.00001 0.00218 D86 -3.13421 -0.00000 -0.00009 0.00000 -0.00009 -3.13430 D87 3.13815 0.00000 0.00000 0.00003 0.00003 3.13818 D88 0.00174 -0.00000 -0.00005 0.00001 -0.00005 0.00170 D89 -3.03535 -0.00000 -0.00054 -0.00013 -0.00067 -3.03602 D90 0.10698 -0.00000 -0.00056 -0.00010 -0.00066 0.10632 D91 0.11209 -0.00000 -0.00058 -0.00013 -0.00071 0.11138 D92 -3.02876 -0.00000 -0.00059 -0.00010 -0.00070 -3.02946 D93 3.14147 0.00000 -0.00000 0.00001 0.00000 3.14147 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00001 0.00166 D95 -0.00032 0.00000 -0.00001 0.00001 -0.00000 -0.00032 D96 -3.14013 0.00000 -0.00001 -0.00001 -0.00002 -3.14014 D97 3.14083 -0.00000 0.00001 -0.00002 -0.00001 3.14082 D98 -0.00257 -0.00000 0.00001 -0.00001 0.00000 -0.00257 D99 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D100 3.13829 0.00000 0.00000 0.00001 0.00001 3.13830 D101 -3.13580 0.00000 -0.00004 0.00001 -0.00003 -3.13583 D102 0.01430 -0.00000 -0.00009 0.00001 -0.00008 0.01422 D103 0.00506 -0.00000 -0.00003 -0.00002 -0.00005 0.00501 D104 -3.12803 -0.00000 -0.00008 -0.00002 -0.00010 -3.12813 D105 3.13672 -0.00000 0.00003 -0.00001 0.00002 3.13674 D106 -0.00288 -0.00000 0.00004 -0.00001 0.00003 -0.00285 D107 -0.00416 0.00000 0.00002 0.00002 0.00004 -0.00412 D108 3.13943 0.00000 0.00003 0.00001 0.00004 3.13947 D109 -0.00251 0.00000 0.00002 -0.00000 0.00002 -0.00249 D110 -3.14010 0.00000 -0.00001 0.00000 -0.00000 -3.14010 D111 3.13070 0.00000 0.00006 0.00000 0.00007 3.13077 D112 -0.00689 0.00000 0.00004 0.00001 0.00005 -0.00684 D113 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13966 -0.00000 -0.00001 -0.00001 -0.00001 -3.13967 D115 3.14030 0.00000 -0.00001 0.00001 -0.00000 3.14029 D116 -0.00009 -0.00000 -0.00001 -0.00000 -0.00002 -0.00011 D117 -0.00100 0.00000 0.00000 0.00002 0.00002 -0.00098 D118 -3.14092 0.00000 -0.00001 0.00003 0.00001 -3.14091 D119 3.13661 0.00000 0.00003 0.00001 0.00004 3.13665 D120 -0.00331 0.00000 0.00001 0.00002 0.00003 -0.00328 D121 0.00188 -0.00000 -0.00001 -0.00002 -0.00003 0.00185 D122 -3.14138 -0.00000 0.00001 -0.00003 -0.00002 -3.14141 D123 -3.14090 -0.00000 -0.00001 -0.00001 -0.00002 -3.14092 D124 -0.00098 -0.00000 0.00001 -0.00002 -0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002430 0.000006 NO RMS Displacement 0.000422 0.000004 NO Predicted change in Energy=-1.179613D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742514 -1.720052 2.572330 2 9 0 -3.563638 -1.081241 1.750233 3 9 0 -7.002881 -1.087400 -1.417122 4 8 0 -0.861045 0.263006 -1.266244 5 7 0 -2.109104 2.032690 0.713141 6 7 0 1.543398 -1.030823 0.240215 7 7 0 -1.805160 2.730360 -0.400795 8 7 0 -3.487917 3.732279 0.714627 9 7 0 8.626461 0.976330 -1.667497 10 6 0 -1.548815 -0.219086 -0.142963 11 6 0 -0.888385 -1.573800 0.260814 12 6 0 -1.412120 0.799926 1.011193 13 6 0 -3.027549 -0.455863 -0.472422 14 6 0 -0.801839 -2.522920 -0.935468 15 6 0 0.473205 -1.396705 0.874962 16 6 0 -3.962005 -0.872460 0.475358 17 6 0 -3.505798 -0.265681 -1.770260 18 6 0 2.642944 -0.976969 1.065433 19 6 0 -5.298959 -1.091329 0.190325 20 6 0 -4.839033 -0.473014 -2.107773 21 6 0 -3.115030 2.640853 1.360524 22 6 0 2.394471 -1.318067 2.371692 23 6 0 -5.715672 -0.882659 -1.115746 24 6 0 3.936084 -0.568129 0.499373 25 6 0 -2.661708 3.737725 -0.355614 26 6 0 5.119221 -0.610944 1.250577 27 6 0 3.994803 -0.121028 -0.827946 28 6 0 6.325487 -0.214447 0.698728 29 6 0 5.196681 0.277082 -1.390402 30 6 0 6.371565 0.233822 -0.628756 31 6 0 7.614857 0.643139 -1.202231 32 1 0 -1.536557 -2.016908 1.023792 33 1 0 -0.351494 1.025118 1.150617 34 1 0 -1.822014 0.405806 1.941246 35 1 0 -0.139570 -2.106925 -1.695985 36 1 0 -1.790341 -2.680321 -1.374603 37 1 0 -0.406551 -3.491366 -0.618150 38 1 0 -1.042168 1.220405 -1.327717 39 1 0 -2.795422 0.046596 -2.527504 40 1 0 -5.988094 -1.412888 0.961936 41 1 0 -5.199085 -0.322526 -3.119181 42 1 0 -3.531244 2.262733 2.284049 43 1 0 3.077052 -1.349807 3.208793 44 1 0 -2.681106 4.500096 -1.122184 45 1 0 5.104592 -0.964625 2.276386 46 1 0 3.079092 -0.090523 -1.407904 47 1 0 7.236299 -0.252149 1.286744 48 1 0 5.233176 0.623504 -2.417846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430222 0.000000 3 F 8.735394 4.675528 0.000000 4 O 4.608532 4.267334 6.290351 0.000000 5 N 5.066693 3.589957 6.182398 2.933837 0.000000 6 N 2.560314 5.325834 8.705679 3.118454 4.790568 7 N 5.927586 4.716722 6.528746 2.779963 1.349066 8 N 7.146714 4.924245 6.334717 4.781230 2.188545 9 N 9.348969 12.826261 15.766991 9.522741 11.046976 10 C 3.856928 2.896033 5.667829 1.402570 2.473324 11 C 2.832724 3.101284 6.359176 2.388830 3.834257 12 C 3.664680 2.951948 6.380856 2.403890 1.447180 13 C 5.008199 2.370376 4.134557 2.416747 2.905512 14 C 3.915899 4.113267 6.383231 2.806119 5.018012 15 C 1.748753 4.142671 7.825675 3.019872 4.295959 16 C 5.219981 1.351884 3.588120 3.733419 3.453937 17 C 6.246713 3.614187 3.609643 2.743767 3.660676 18 C 2.536640 6.245116 9.960784 4.387732 5.635966 19 C 6.524464 2.333399 2.342488 4.863219 4.495332 20 C 7.390002 4.108622 2.353020 4.132104 4.657105 21 C 5.946983 3.769231 6.060575 4.199347 1.341959 22 C 1.711961 5.995112 10.135016 5.131545 5.853252 23 C 7.484069 3.589501 1.337779 4.990251 4.985121 24 C 3.977809 7.620614 11.117714 5.178864 6.584395 25 C 7.067454 5.335775 6.576809 4.018123 2.086804 26 C 4.704542 8.709930 12.421312 6.546889 7.715330 27 C 4.969521 8.043572 11.055770 4.890690 6.653656 28 C 6.078390 9.982574 13.523471 7.465609 8.728812 29 C 6.287399 9.404882 12.275660 6.059014 7.802663 30 C 6.763933 10.300352 13.462651 7.260709 8.772592 31 C 8.189083 11.689708 14.721386 8.484663 10.007743 32 H 2.771328 2.347818 6.058279 3.301301 4.101654 33 H 3.279341 3.887693 7.436193 2.584894 2.072626 34 H 3.390330 2.298053 6.352140 3.351395 2.058498 35 H 4.375643 4.965147 6.944223 2.514314 5.178742 36 H 4.787039 3.932714 5.450668 3.088447 5.164568 37 H 3.825841 4.624407 7.066044 3.836912 5.931797 38 H 5.200167 4.596646 6.392501 0.976319 2.441979 39 H 6.453397 4.490123 4.496844 2.319359 3.862303 40 H 6.927394 2.570873 2.606847 5.836097 5.194273 41 H 8.345596 5.192449 2.595326 4.753400 5.457263 42 H 5.848990 3.386469 6.080652 4.871700 2.131468 43 H 2.447904 6.804284 11.093827 6.175413 6.675760 44 H 8.003802 6.338845 7.069996 4.613709 3.127890 45 H 4.436889 8.684967 12.658909 7.046001 7.966495 46 H 4.894611 7.421671 10.131141 3.958501 5.993683 47 H 6.780613 10.841626 14.517671 8.505887 9.637742 48 H 7.110566 9.882457 12.395553 6.212542 8.105428 6 7 8 9 10 6 N 0.000000 7 N 5.076439 0.000000 8 N 6.944518 2.253814 0.000000 9 N 7.605117 10.653632 12.650214 0.000000 10 C 3.219864 2.971771 4.484290 10.358063 0.000000 11 C 2.491749 4.450168 5.926043 10.037621 1.560274 12 C 3.561058 2.423792 3.604938 10.391323 1.545686 13 C 4.661758 3.413412 4.377391 11.802344 1.533382 14 C 3.018066 5.374894 7.004666 10.083325 2.548272 15 C 1.296953 4.883766 6.482490 8.864027 2.551769 16 C 5.512698 4.289515 4.635260 12.902687 2.575404 17 C 5.488336 3.707272 4.707300 12.196100 2.545594 18 C 1.375822 5.973252 7.738704 6.861979 4.427804 19 C 6.842806 5.211657 5.178992 14.200142 3.864643 20 C 6.823461 4.730726 5.241750 13.550424 3.840637 21 C 6.036327 2.196820 1.321907 12.239369 3.590648 22 C 2.313013 6.458587 7.928074 7.772837 4.804243 23 C 7.386114 5.371887 5.441582 14.472631 4.330050 24 C 2.450754 6.682231 8.582286 5.392616 5.533403 25 C 6.385685 1.323064 1.352060 11.694832 4.115836 26 C 3.739471 7.863739 9.655758 4.830665 6.823358 27 C 2.824550 6.477071 8.556787 4.833352 5.586638 28 C 4.872893 8.717125 10.577325 3.508767 7.919161 29 C 4.209038 7.484896 9.580802 3.511285 6.877790 30 C 5.066127 8.552398 10.547667 2.591303 7.948179 31 C 6.461069 9.681710 11.682839 1.162253 9.264900 32 H 3.327534 4.963684 6.079189 10.931123 2.143276 33 H 2.940466 2.725413 4.166048 9.409985 2.157538 34 H 4.035270 3.299848 3.917302 11.068837 2.192955 35 H 2.781950 5.277408 7.149740 9.292501 2.821664 36 H 4.054910 5.497636 6.954717 11.043851 2.762780 37 H 3.254745 6.380692 7.965686 10.131966 3.498340 38 H 3.769826 1.929068 4.057384 9.677675 1.931960 39 H 5.257990 3.564562 4.957341 11.491885 2.703822 40 H 7.575633 6.043218 5.725800 15.040195 4.727912 41 H 7.566261 5.313047 5.836748 13.962096 4.710950 42 H 6.385669 3.225901 2.150472 12.848321 3.997479 43 H 3.356531 7.315250 8.668753 7.745002 5.823353 44 H 7.091800 2.102296 2.148106 11.856449 4.950923 45 H 4.102740 8.280391 9.916209 5.632501 7.118771 46 H 2.441068 5.729534 7.889522 5.654986 4.799388 47 H 5.840435 9.669081 11.454771 3.488445 8.900752 48 H 4.839065 7.618760 9.774166 3.493121 7.202809 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522586 2.527396 0.000000 14 C 1.529513 3.899133 3.072609 0.000000 15 C 1.504150 2.897964 3.867287 2.484302 0.000000 16 C 3.159913 3.096112 1.394650 3.834202 4.483928 17 C 3.561921 3.640808 1.396164 3.619862 4.910079 18 C 3.670681 4.427622 5.898393 4.273183 2.218157 19 C 4.437444 4.399794 2.449970 4.851903 5.820641 20 C 4.735985 4.805420 2.440521 4.677110 6.161963 21 C 4.891892 2.531985 3.599582 6.106307 5.423383 22 C 3.911310 4.563659 6.183097 4.754511 2.436728 23 C 5.067080 5.086799 2.796789 5.183504 6.521454 24 C 4.933942 5.544080 7.032011 5.322395 3.580382 25 C 5.633556 3.472793 4.211136 6.556754 6.140388 26 C 6.164256 6.686275 8.328424 6.594952 4.726941 27 C 5.209747 5.784929 7.039314 5.365484 4.114475 28 C 7.353881 7.810067 9.429166 7.668013 5.973106 29 C 6.571172 7.051047 8.307698 6.635451 5.499514 30 C 7.534302 7.974689 9.425681 7.690996 6.301622 31 C 8.908447 9.295705 10.723863 8.996436 7.712255 32 H 1.094810 2.819610 2.626514 2.152803 2.108541 33 H 2.798996 1.093196 3.462489 4.140428 2.573197 34 H 2.759412 1.090111 2.832240 4.230092 3.107094 35 H 2.161945 4.171088 3.544508 1.090889 2.736727 36 H 2.170830 4.236413 2.700524 1.093047 3.439746 37 H 2.163747 4.699054 4.013122 1.093082 2.718632 38 H 3.217866 2.405029 2.735533 3.771486 3.741312 39 H 3.746624 3.873423 2.128311 3.620962 4.933946 40 H 5.150194 5.083159 3.426092 5.632899 6.461904 41 H 5.618913 5.714980 3.426176 5.380159 7.020108 42 H 5.079092 2.872396 3.904178 6.381021 5.604697 43 H 4.946255 5.440906 7.184471 5.796282 3.496996 44 H 6.482187 4.455657 5.010363 7.272501 6.979294 45 H 6.352118 6.868907 8.599215 6.901465 4.858027 46 H 4.552537 5.178408 6.188672 4.604495 3.702463 47 H 8.295166 8.716532 10.415505 8.643280 6.871609 48 H 7.033979 7.479932 8.555073 6.965546 6.130347 16 17 18 19 20 16 C 0.000000 17 C 2.370465 0.000000 18 C 6.632078 6.808385 0.000000 19 C 1.384411 2.782268 7.990789 0.000000 20 C 2.757046 1.390834 8.142677 2.423860 0.000000 21 C 3.720787 4.289808 6.806613 4.479743 4.969651 22 C 6.648266 7.285359 1.372734 7.999915 8.550047 23 C 2.367924 2.385916 8.639033 1.386728 1.385793 24 C 7.903987 7.786162 1.469621 9.255013 9.154723 25 C 4.861594 4.329085 7.237889 5.529277 5.053823 26 C 9.118006 9.145251 2.510020 10.483005 10.510203 27 C 8.097781 7.560945 2.478920 9.399595 8.933002 28 C 10.310935 10.136700 3.778497 11.668554 11.514766 29 C 9.417220 8.727658 3.758370 10.701855 10.089243 30 C 10.451106 9.955644 4.270704 11.774042 11.329812 31 C 11.795553 11.172178 5.699734 13.103978 12.536554 32 H 2.737397 3.840759 4.307138 3.963210 4.805898 33 H 4.134316 4.488576 3.603091 5.466161 5.744520 34 H 2.891774 4.130533 4.755519 4.170886 5.125357 35 H 4.566141 3.837601 4.079781 5.586492 4.992413 36 H 3.377402 2.988281 5.339401 4.157439 3.834615 37 H 4.549251 4.619278 4.296052 5.509035 5.565638 38 H 4.019529 2.910974 4.912806 5.076302 4.229935 39 H 3.350039 1.084237 6.597932 3.866415 2.150004 40 H 2.152639 3.865588 8.642658 1.083370 3.409811 41 H 3.841030 2.165650 8.912727 3.399098 1.084081 42 H 3.645045 4.778174 7.078227 4.331077 5.336921 43 H 7.566231 8.324674 2.218434 8.907049 9.575961 44 H 5.749539 4.879831 7.945402 6.311883 5.509978 45 H 9.244208 9.539532 2.743405 10.611389 10.878337 46 H 7.330426 6.597177 2.663345 8.587647 7.958192 47 H 11.244783 11.168621 4.655454 12.611069 12.545325 48 H 9.754993 8.807933 4.626451 10.984948 10.136464 21 22 23 24 25 21 C 0.000000 22 C 6.859309 0.000000 23 C 5.030944 8.838904 0.000000 24 C 7.794701 2.538613 9.791013 0.000000 25 C 2.086566 7.652723 5.590389 7.924786 0.000000 26 C 8.853766 3.030047 11.093612 1.402125 9.057242 27 C 7.935182 3.772486 9.744549 1.401829 7.708581 28 C 9.885043 4.412445 12.195423 2.423650 9.874258 29 C 9.068602 4.954819 10.977244 2.423785 8.648763 30 C 9.987318 5.218077 12.148457 2.801316 9.692883 31 C 11.211113 6.623570 13.417844 4.230366 10.765733 32 H 4.929473 4.214047 4.830025 5.685400 6.023664 33 H 3.208082 3.810757 6.127840 4.620161 3.868340 34 H 2.646614 4.575562 5.115263 6.015250 4.133078 35 H 6.382555 4.856918 5.738329 4.878365 6.505206 36 H 6.127856 5.779543 4.325138 6.384754 6.556595 37 H 6.989644 4.637683 5.936305 5.352817 7.577230 38 H 3.679819 5.651544 5.129275 5.596437 3.147188 39 H 4.684985 7.266321 3.374083 7.406284 4.284790 40 H 4.984595 8.500811 2.161508 9.970802 6.271331 41 H 5.761307 9.423528 2.143447 9.828813 5.528221 42 H 1.081253 6.924155 5.120921 8.182899 3.146349 43 H 7.594955 1.080584 9.809784 2.947865 8.457028 44 H 3.131918 8.474649 6.179214 8.491382 1.081303 45 H 9.022220 2.734732 11.339815 2.163422 9.452773 46 H 7.313806 4.032482 8.835197 2.144819 6.979941 47 H 10.748252 5.075095 13.187989 3.407523 10.797544 48 H 9.382874 5.896407 11.128399 3.407727 8.733863 26 27 28 29 30 26 C 0.000000 27 C 2.413420 0.000000 28 C 1.384495 2.787750 0.000000 29 C 2.787358 1.385409 2.424927 0.000000 30 C 2.411201 2.411347 1.401886 1.400832 0.000000 31 C 3.717148 3.718713 2.451851 2.452954 1.429051 32 H 6.806434 6.133453 8.072563 7.511805 8.386603 33 H 5.710991 4.911076 6.806086 6.148055 6.999418 34 H 7.049223 6.463849 8.265007 7.770362 8.588902 35 H 6.210883 4.668010 7.149342 5.852558 7.000925 36 H 7.675672 6.349544 8.731890 7.587157 8.698576 37 H 6.505623 5.547531 7.602151 6.796600 7.734339 38 H 6.925615 5.236438 7.774807 6.310072 7.511680 39 H 8.794762 7.001696 9.678208 8.075879 9.363437 40 H 11.139967 10.224031 12.374563 11.553730 12.569929 41 H 11.209166 9.477232 12.141000 10.555574 11.848700 42 H 9.173693 8.485766 10.286147 9.675798 10.519817 43 H 2.924206 4.318267 4.259319 5.319040 5.299857 44 H 9.622777 8.124601 10.327699 8.942333 10.019752 45 H 1.085167 3.402964 2.131280 3.872422 3.388413 46 H 3.391237 1.084347 3.871995 2.149331 3.398920 47 H 2.147571 3.872519 1.084786 3.406940 2.157098 48 H 3.872232 2.148412 3.407102 1.084888 2.156067 31 32 33 34 35 31 C 0.000000 32 H 9.786695 0.000000 33 H 8.315320 3.267168 0.000000 34 H 9.949487 2.606291 1.780750 0.000000 35 H 8.242438 3.058899 4.237659 4.730104 0.000000 36 H 9.976615 2.501364 4.709278 4.529905 1.776827 37 H 9.043133 2.479297 4.850793 4.872575 1.774735 38 H 8.677157 4.031651 2.580176 3.458012 3.467194 39 H 10.511238 4.295869 4.523148 4.587623 3.518895 40 H 13.926634 4.492755 6.144162 4.650045 6.461537 41 H 12.992471 5.783534 6.598974 6.127235 5.550519 42 H 11.790369 4.886958 3.595437 2.546991 6.814546 43 H 6.634805 5.148266 4.650944 5.356276 5.914113 44 H 10.994971 6.956044 4.761112 5.185157 7.102210 45 H 4.581168 6.839675 5.915683 7.068823 6.677261 46 H 4.599318 5.561323 4.422624 5.956843 3.809022 47 H 2.672048 8.952459 7.695748 9.105729 8.169474 48 H 2.674044 8.040269 6.639561 8.296070 6.069821 36 37 38 39 40 36 H 0.000000 37 H 1.773384 0.000000 38 H 3.972106 4.807107 0.000000 39 H 3.126571 4.676484 2.427184 0.000000 40 H 4.968594 6.162009 6.053010 4.949691 0.000000 41 H 4.496920 6.266186 4.782253 2.502784 4.297318 42 H 6.391421 7.162131 4.508526 5.348247 4.614573 43 H 6.816839 5.600647 6.644838 8.327124 9.339658 44 H 7.239860 8.324128 3.672157 4.671366 7.088237 45 H 7.988331 6.718292 7.452957 9.301083 11.179284 46 H 5.515391 4.933472 4.325476 5.981824 9.464599 47 H 9.719003 8.516707 8.805500 10.736534 13.279208 48 H 7.831565 7.209547 6.397234 8.050045 11.894818 41 42 43 44 45 41 H 0.000000 42 H 6.217730 0.000000 43 H 10.468667 7.587830 0.000000 44 H 5.795334 4.163046 9.280900 0.000000 45 H 11.648613 9.219195 2.264656 10.101017 0.000000 46 H 8.456388 7.928737 4.785362 7.371248 4.294263 47 H 13.193025 11.102217 4.711524 11.257961 2.455847 48 H 10.498519 10.080176 6.340496 8.907445 4.957267 46 47 48 46 H 0.000000 47 H 4.956775 0.000000 48 H 2.483928 4.301541 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757693 0.0627430 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6814010022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000025 0.000005 Rot= 1.000000 -0.000016 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3502 3267. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250927 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006596 -0.000002449 -0.000017186 2 9 0.000001360 -0.000000226 -0.000003367 3 9 -0.000008821 -0.000000999 -0.000001432 4 8 0.000002038 0.000003762 -0.000007031 5 7 0.000001694 0.000013237 0.000024182 6 7 0.000005582 -0.000000848 0.000008155 7 7 -0.000001328 -0.000000731 -0.000007510 8 7 0.000013555 -0.000000957 -0.000000210 9 7 -0.000009384 -0.000008205 0.000002910 10 6 -0.000001920 -0.000014658 0.000014294 11 6 -0.000001040 0.000012191 -0.000004181 12 6 -0.000001029 -0.000003879 -0.000009397 13 6 -0.000003279 0.000003952 -0.000018019 14 6 -0.000001078 -0.000002752 -0.000002888 15 6 0.000003064 -0.000000130 0.000013832 16 6 0.000001560 -0.000003031 0.000013429 17 6 0.000007557 0.000002550 0.000007983 18 6 -0.000007941 0.000001937 -0.000005707 19 6 -0.000006421 0.000000100 -0.000005110 20 6 -0.000012796 -0.000002667 0.000001647 21 6 -0.000004648 -0.000021469 -0.000012486 22 6 0.000005490 -0.000002211 0.000003638 23 6 0.000018181 0.000004319 -0.000000336 24 6 0.000003270 -0.000001650 -0.000002862 25 6 -0.000007202 0.000002463 0.000005073 26 6 0.000003898 0.000005814 -0.000007915 27 6 -0.000002431 -0.000001547 0.000002402 28 6 -0.000013170 -0.000003742 -0.000001326 29 6 0.000005011 -0.000001633 0.000007799 30 6 -0.000000811 -0.000004076 -0.000003357 31 6 0.000013437 0.000018688 -0.000004591 32 1 0.000002513 -0.000004372 0.000002584 33 1 0.000000965 -0.000000333 -0.000001340 34 1 -0.000002596 -0.000001706 0.000003810 35 1 -0.000000653 0.000002120 0.000000386 36 1 -0.000001231 0.000000305 -0.000002516 37 1 0.000000001 -0.000000790 -0.000002621 38 1 0.000003129 0.000005207 -0.000000459 39 1 0.000000762 0.000000687 0.000000584 40 1 0.000002028 -0.000001092 0.000000352 41 1 0.000000951 0.000001606 0.000000990 42 1 -0.000002584 0.000005299 0.000005181 43 1 0.000001187 -0.000001530 -0.000001470 44 1 -0.000001118 0.000001916 0.000002832 45 1 0.000000399 -0.000001524 0.000003735 46 1 -0.000000733 0.000001532 -0.000001331 47 1 0.000001758 -0.000000381 0.000000534 48 1 -0.000000580 0.000001902 -0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024182 RMS 0.000006488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013595 RMS 0.000003109 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= -1.00D-08 DEPred=-1.18D-08 R= 8.51D-01 Trust test= 8.51D-01 RLast= 1.78D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00129 0.00332 0.00398 0.00486 0.00713 Eigenvalues --- 0.00811 0.00977 0.01287 0.01502 0.01698 Eigenvalues --- 0.01749 0.01800 0.01951 0.02005 0.02061 Eigenvalues --- 0.02074 0.02136 0.02143 0.02174 0.02175 Eigenvalues --- 0.02181 0.02182 0.02197 0.02211 0.02216 Eigenvalues --- 0.02237 0.02244 0.02270 0.02276 0.02284 Eigenvalues --- 0.02399 0.02487 0.02528 0.02609 0.02838 Eigenvalues --- 0.03682 0.03912 0.04892 0.05011 0.05480 Eigenvalues --- 0.05633 0.05707 0.05895 0.05946 0.06286 Eigenvalues --- 0.06725 0.08190 0.08361 0.09377 0.12796 Eigenvalues --- 0.14711 0.15832 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16052 0.16080 0.16378 0.16486 0.17002 Eigenvalues --- 0.17829 0.18981 0.20707 0.21978 0.22343 Eigenvalues --- 0.22691 0.23412 0.23571 0.24188 0.24323 Eigenvalues --- 0.24436 0.24647 0.24778 0.24970 0.25008 Eigenvalues --- 0.25041 0.25377 0.25774 0.25940 0.26787 Eigenvalues --- 0.27573 0.28521 0.29268 0.29783 0.31061 Eigenvalues --- 0.31883 0.33324 0.33799 0.34414 0.34470 Eigenvalues --- 0.34473 0.34527 0.34760 0.35007 0.35288 Eigenvalues --- 0.35394 0.35405 0.35470 0.35486 0.35526 Eigenvalues --- 0.35611 0.35667 0.35861 0.35910 0.36033 Eigenvalues --- 0.36604 0.41315 0.41693 0.42333 0.42895 Eigenvalues --- 0.42955 0.43856 0.45399 0.46239 0.46584 Eigenvalues --- 0.46784 0.47399 0.47530 0.47623 0.47814 Eigenvalues --- 0.48107 0.48820 0.49470 0.49880 0.52731 Eigenvalues --- 0.53456 0.54746 0.56653 0.58211 0.61287 Eigenvalues --- 0.63518 0.66044 1.27518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.96628742D-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: 1.79769 -0.79769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037188 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 3.30466 -0.00001 0.00003 -0.00003 0.00001 3.30467 R2 3.23514 0.00001 -0.00001 0.00001 -0.00001 3.23513 R3 2.55469 -0.00000 0.00001 -0.00001 0.00001 2.55470 R4 2.52804 0.00001 -0.00000 0.00001 0.00001 2.52805 R5 2.65047 0.00001 -0.00003 0.00002 -0.00000 2.65047 R6 1.84498 0.00000 -0.00000 0.00000 0.00000 1.84498 R7 2.54937 0.00001 -0.00001 0.00001 -0.00000 2.54936 R8 2.73477 0.00000 0.00000 0.00000 0.00001 2.73478 R9 2.53593 -0.00001 0.00000 -0.00001 -0.00000 2.53593 R10 2.45089 -0.00000 -0.00001 0.00000 -0.00001 2.45087 R11 2.59993 -0.00001 0.00002 -0.00001 0.00001 2.59993 R12 2.50023 0.00000 -0.00001 0.00000 -0.00000 2.50023 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55502 -0.00001 0.00001 -0.00001 0.00000 2.55502 R15 2.19634 -0.00001 -0.00000 -0.00000 -0.00000 2.19634 R16 2.94849 -0.00000 0.00000 -0.00001 -0.00001 2.94848 R17 2.92092 -0.00000 0.00000 -0.00001 -0.00001 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89036 0.00000 -0.00000 0.00000 -0.00000 2.89036 R20 2.84243 0.00000 -0.00001 0.00000 -0.00001 2.84243 R21 2.06889 0.00000 0.00000 0.00000 0.00000 2.06889 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06001 0.00000 -0.00000 0.00001 0.00001 2.06002 R24 2.63551 0.00000 -0.00002 0.00000 -0.00001 2.63549 R25 2.63837 -0.00001 0.00001 -0.00001 0.00000 2.63837 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06556 0.00000 0.00000 0.00000 0.00001 2.06556 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00001 -0.00000 0.00001 2.61617 R30 2.62830 0.00001 -0.00001 0.00001 -0.00000 2.62829 R31 2.04891 0.00000 -0.00000 0.00000 -0.00000 2.04891 R32 2.59409 0.00000 -0.00001 0.00000 -0.00000 2.59409 R33 2.77718 0.00000 -0.00001 0.00000 -0.00000 2.77718 R34 2.62054 -0.00000 -0.00002 0.00000 -0.00001 2.62052 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61877 -0.00001 0.00001 -0.00001 0.00000 2.61877 R37 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04327 0.00000 0.00000 -0.00000 0.00000 2.04327 R39 2.04201 0.00000 -0.00000 0.00000 -0.00000 2.04201 R40 2.64963 -0.00000 -0.00000 0.00000 -0.00000 2.64963 R41 2.64907 -0.00000 -0.00001 0.00000 -0.00001 2.64907 R42 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61632 -0.00001 0.00001 -0.00001 -0.00000 2.61631 R44 2.05067 0.00000 0.00000 0.00000 0.00001 2.05067 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00001 0.00000 -0.00001 2.64917 R48 2.04995 0.00000 -0.00000 0.00000 0.00000 2.04995 R49 2.64719 -0.00000 -0.00000 -0.00000 -0.00001 2.64718 R50 2.05014 0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70051 0.00001 0.00001 0.00000 0.00001 2.70053 A1 1.56223 0.00000 -0.00000 0.00000 -0.00000 1.56223 A2 1.87184 0.00001 0.00002 0.00002 0.00004 1.87188 A3 2.09680 -0.00000 -0.00001 -0.00001 -0.00003 2.09677 A4 1.91012 -0.00000 0.00001 -0.00001 0.00000 1.91012 A5 2.27537 0.00000 0.00001 0.00001 0.00002 2.27539 A6 1.95730 0.00000 0.00001 -0.00000 0.00001 1.95731 A7 1.79230 -0.00000 -0.00000 -0.00000 -0.00000 1.79230 A8 1.79027 0.00001 0.00000 -0.00000 -0.00000 1.79027 A9 1.87353 -0.00000 -0.00000 0.00001 0.00001 1.87354 A10 1.90502 -0.00000 0.00002 0.00000 0.00002 1.90505 A11 1.93252 0.00000 -0.00001 0.00001 -0.00000 1.93252 A12 1.91956 0.00000 -0.00001 0.00001 -0.00000 1.91956 A13 1.90681 0.00000 -0.00001 -0.00000 -0.00001 1.90680 A14 1.92572 -0.00000 0.00001 -0.00003 -0.00002 1.92570 A15 1.93942 -0.00000 0.00000 -0.00001 -0.00001 1.93941 A16 1.96774 0.00000 -0.00000 0.00001 0.00001 1.96775 A17 1.85580 0.00000 -0.00000 0.00002 0.00001 1.85582 A18 1.91897 0.00000 0.00000 0.00001 0.00001 1.91899 A19 1.90437 -0.00000 -0.00000 -0.00001 -0.00001 1.90436 A20 1.87448 -0.00000 0.00000 -0.00002 -0.00002 1.87446 A21 1.94465 -0.00000 0.00002 -0.00002 0.00001 1.94466 A22 1.89448 0.00000 -0.00002 0.00001 -0.00001 1.89447 A23 1.87821 0.00000 0.00000 -0.00000 0.00000 1.87821 A24 1.89319 0.00000 0.00001 0.00000 0.00001 1.89320 A25 1.94492 0.00000 -0.00001 0.00000 -0.00001 1.94491 A26 1.90760 0.00000 -0.00001 0.00001 -0.00000 1.90760 A27 2.14869 -0.00001 0.00003 -0.00003 -0.00000 2.14869 A28 2.10485 0.00001 -0.00002 0.00002 0.00000 2.10486 A29 2.02962 0.00000 -0.00001 0.00001 0.00000 2.02962 A30 1.92089 -0.00000 0.00000 -0.00001 -0.00000 1.92089 A31 1.93094 0.00000 0.00001 -0.00000 0.00001 1.93095 A32 1.92111 0.00000 0.00001 0.00000 0.00001 1.92112 A33 1.90060 0.00000 -0.00001 -0.00000 -0.00001 1.90059 A34 1.89726 0.00000 -0.00001 0.00001 -0.00001 1.89725 A35 1.89240 -0.00000 -0.00000 0.00000 -0.00000 1.89239 A36 1.98245 -0.00000 -0.00001 0.00001 -0.00000 1.98244 A37 2.11057 -0.00000 -0.00002 -0.00001 -0.00003 2.11054 A38 2.18994 0.00000 0.00003 -0.00000 0.00003 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 0.00000 -0.00001 0.00001 -0.00000 2.04240 A41 2.15840 -0.00000 0.00001 -0.00001 0.00000 2.15840 A42 2.13369 -0.00000 0.00000 -0.00001 -0.00000 2.13368 A43 2.05333 0.00000 -0.00000 0.00000 -0.00000 2.05333 A44 2.09613 0.00000 0.00000 0.00000 0.00000 2.09614 A45 2.00025 -0.00000 -0.00002 0.00000 -0.00001 2.00023 A46 2.07497 -0.00000 -0.00001 -0.00000 -0.00001 2.07496 A47 2.20796 0.00000 0.00002 0.00000 0.00002 2.20798 A48 2.04916 -0.00000 -0.00000 -0.00000 -0.00001 2.04915 A49 2.11132 -0.00000 -0.00001 -0.00000 -0.00001 2.11130 A50 2.12271 0.00000 0.00001 0.00001 0.00002 2.12273 A51 2.06774 -0.00000 0.00001 -0.00000 0.00000 2.06774 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09301 0.00000 -0.00001 0.00001 -0.00000 2.09301 A54 1.92827 -0.00000 -0.00001 0.00001 0.00000 1.92827 A55 2.14374 0.00001 -0.00002 0.00002 0.00000 2.14374 A56 2.21115 -0.00001 0.00003 -0.00003 -0.00000 2.21115 A57 1.92253 -0.00000 0.00002 -0.00001 0.00001 1.92254 A58 2.10813 0.00000 -0.00002 0.00001 -0.00001 2.10812 A59 2.25251 0.00000 0.00000 0.00000 0.00000 2.25251 A60 2.06950 -0.00000 0.00001 -0.00001 0.00001 2.06951 A61 2.08593 -0.00000 -0.00000 -0.00000 -0.00001 2.08592 A62 2.12775 0.00000 -0.00001 0.00001 0.00000 2.12776 A63 2.12660 0.00000 0.00002 -0.00000 0.00001 2.12662 A64 2.08321 -0.00000 -0.00000 0.00000 -0.00000 2.08321 A65 2.07337 -0.00000 -0.00001 -0.00000 -0.00001 2.07335 A66 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00001 0.00000 0.00001 2.12261 A68 2.15681 0.00000 -0.00001 -0.00001 -0.00001 2.15679 A69 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A70 2.10022 0.00000 0.00001 0.00000 0.00001 2.10023 A71 2.07359 -0.00000 -0.00001 -0.00000 -0.00002 2.07357 A72 2.10877 -0.00000 0.00001 -0.00000 0.00001 2.10878 A73 2.07147 0.00000 -0.00001 0.00001 -0.00000 2.07147 A74 2.10295 -0.00000 -0.00000 -0.00000 -0.00001 2.10294 A75 2.09168 0.00000 0.00001 0.00000 0.00001 2.09169 A76 2.10079 -0.00000 -0.00000 -0.00000 -0.00001 2.10078 A77 2.09071 -0.00000 -0.00000 0.00000 -0.00000 2.09071 A78 2.09207 0.00000 -0.00000 0.00000 0.00000 2.09207 A79 2.10068 -0.00000 0.00001 -0.00001 -0.00000 2.10068 A80 2.09044 -0.00000 -0.00001 0.00000 -0.00000 2.09043 A81 2.09112 -0.00001 -0.00001 -0.00001 -0.00001 2.09111 A82 2.09461 0.00000 0.00000 0.00001 0.00001 2.09462 A83 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A84 3.14063 -0.00000 -0.00001 0.00002 0.00001 3.14063 A85 3.14100 0.00001 -0.00033 0.00054 0.00022 3.14121 D1 0.00642 0.00000 -0.00003 0.00007 0.00005 0.00647 D2 3.12607 0.00000 0.00000 0.00002 0.00002 3.12608 D3 -0.00459 -0.00000 0.00002 -0.00005 -0.00003 -0.00462 D4 3.13238 -0.00000 0.00007 -0.00002 0.00006 3.13244 D5 -2.79648 0.00000 0.00021 0.00003 0.00024 -2.79624 D6 -0.71651 0.00000 0.00021 0.00005 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0.00003 -0.00005 -3.11788 D61 1.06413 0.00000 -0.00008 0.00004 -0.00005 1.06409 D62 -1.02702 0.00000 -0.00009 0.00004 -0.00005 -1.02707 D63 1.93016 0.00000 0.00012 0.00009 0.00021 1.93036 D64 -1.23614 0.00000 0.00015 0.00003 0.00018 -1.23596 D65 -2.17840 0.00000 0.00012 0.00009 0.00021 -2.17819 D66 0.93849 -0.00000 0.00015 0.00003 0.00018 0.93867 D67 -0.10836 0.00000 0.00012 0.00007 0.00019 -0.10816 D68 3.00853 -0.00000 0.00015 0.00001 0.00016 3.00870 D69 0.00110 -0.00000 0.00002 -0.00003 -0.00001 0.00109 D70 -3.14008 -0.00000 0.00001 -0.00002 -0.00001 -3.14009 D71 3.13632 0.00000 0.00002 -0.00001 0.00000 3.13632 D72 -0.00486 -0.00000 0.00000 0.00000 0.00000 -0.00486 D73 3.13922 0.00000 -0.00001 0.00002 0.00001 3.13923 D74 0.00645 0.00000 -0.00002 0.00003 0.00000 0.00645 D75 0.00384 -0.00000 -0.00001 0.00001 -0.00000 0.00383 D76 -3.12894 0.00000 -0.00002 0.00001 -0.00001 -3.12895 D77 -3.13896 -0.00000 -0.00001 0.00001 -0.00000 -3.13897 D78 0.00283 -0.00000 -0.00000 0.00000 0.00000 0.00283 D79 0.00223 -0.00000 0.00001 -0.00001 -0.00000 0.00222 D80 -3.13916 -0.00000 0.00001 -0.00001 -0.00000 -3.13916 D81 -0.00032 0.00000 0.00001 -0.00001 0.00000 -0.00031 D82 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 -0.00000 0.00002 -0.00001 0.00001 3.13226 D84 -0.00860 -0.00000 0.00001 -0.00000 0.00001 -0.00860 D85 0.00218 0.00000 -0.00001 0.00002 0.00002 0.00220 D86 -3.13430 -0.00000 -0.00007 -0.00001 -0.00008 -3.13438 D87 3.13818 0.00000 0.00002 0.00004 0.00006 3.13824 D88 0.00170 0.00000 -0.00004 -0.00000 -0.00004 0.00166 D89 -3.03602 -0.00000 -0.00053 -0.00011 -0.00065 -3.03667 D90 0.10632 -0.00000 -0.00052 -0.00012 -0.00064 0.10569 D91 0.11138 -0.00000 -0.00057 -0.00013 -0.00069 0.11069 D92 -3.02946 -0.00000 -0.00056 -0.00013 -0.00068 -3.03014 D93 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D94 0.00166 0.00000 -0.00001 0.00001 0.00000 0.00166 D95 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14014 0.00000 -0.00001 0.00001 -0.00000 -3.14014 D97 3.14082 -0.00000 -0.00001 0.00001 0.00000 3.14082 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 0.00000 -0.00000 0.00001 0.00001 -0.00150 D100 3.13830 0.00000 0.00001 -0.00001 0.00000 3.13830 D101 -3.13583 -0.00000 -0.00003 -0.00001 -0.00004 -3.13587 D102 0.01422 -0.00000 -0.00007 -0.00001 -0.00008 0.01414 D103 0.00501 -0.00000 -0.00004 -0.00001 -0.00004 0.00496 D104 -3.12813 -0.00000 -0.00008 -0.00001 -0.00009 -3.12822 D105 3.13674 0.00000 0.00002 0.00001 0.00003 3.13677 D106 -0.00285 0.00000 0.00002 0.00001 0.00003 -0.00282 D107 -0.00412 0.00000 0.00003 0.00001 0.00004 -0.00408 D108 3.13947 0.00000 0.00003 0.00000 0.00004 3.13951 D109 -0.00249 0.00000 0.00001 0.00001 0.00003 -0.00247 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00001 -3.14010 D111 3.13077 0.00000 0.00005 0.00002 0.00007 3.13084 D112 -0.00684 0.00000 0.00004 0.00000 0.00004 -0.00680 D113 0.00073 -0.00000 -0.00000 -0.00001 -0.00001 0.00073 D114 -3.13967 0.00000 -0.00001 0.00000 -0.00001 -3.13968 D115 3.14029 -0.00000 -0.00000 -0.00001 -0.00001 3.14028 D116 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D117 -0.00098 -0.00000 0.00002 -0.00002 0.00000 -0.00098 D118 -3.14091 -0.00000 0.00001 -0.00003 -0.00002 -3.14092 D119 3.13665 0.00000 0.00003 0.00000 0.00003 3.13668 D120 -0.00328 -0.00000 0.00002 -0.00001 0.00001 -0.00327 D121 0.00185 0.00000 -0.00002 0.00001 -0.00001 0.00184 D122 -3.14141 0.00000 -0.00002 0.00003 0.00001 -3.14140 D123 -3.14092 0.00000 -0.00001 0.00000 -0.00001 -3.14093 D124 -0.00099 0.00000 -0.00001 0.00001 0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002338 0.000006 NO RMS Displacement 0.000372 0.000004 NO Predicted change in Energy=-7.804952D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742510 -1.720577 2.572162 2 9 0 -3.563514 -1.081549 1.750199 3 9 0 -7.002984 -1.087262 -1.416924 4 8 0 -0.861093 0.262930 -1.266315 5 7 0 -2.108945 2.032661 0.713111 6 7 0 1.543346 -1.030825 0.240192 7 7 0 -1.804788 2.730365 -0.400744 8 7 0 -3.487516 3.732442 0.714582 9 7 0 8.626356 0.976507 -1.667485 10 6 0 -1.548826 -0.219155 -0.143010 11 6 0 -0.888428 -1.573891 0.260726 12 6 0 -1.412083 0.799824 1.011164 13 6 0 -3.027579 -0.455887 -0.472408 14 6 0 -0.801944 -2.522979 -0.935586 15 6 0 0.473171 -1.396863 0.874866 16 6 0 -3.961971 -0.872597 0.475376 17 6 0 -3.505914 -0.265526 -1.770188 18 6 0 2.642899 -0.977076 1.065412 19 6 0 -5.298953 -1.091419 0.190410 20 6 0 -4.839174 -0.472803 -2.107633 21 6 0 -3.114911 2.640868 1.360386 22 6 0 2.394438 -1.318446 2.371601 23 6 0 -5.715750 -0.882573 -1.115599 24 6 0 3.936016 -0.568108 0.499397 25 6 0 -2.661190 3.737852 -0.355569 26 6 0 5.119051 -0.610280 1.250795 27 6 0 3.994824 -0.121524 -0.828089 28 6 0 6.325297 -0.213709 0.698956 29 6 0 5.196683 0.276664 -1.390533 30 6 0 6.371468 0.234017 -0.628704 31 6 0 7.614743 0.643428 -1.202163 32 1 0 -1.536594 -2.017013 1.023705 33 1 0 -0.351445 1.024928 1.150641 34 1 0 -1.822052 0.405718 1.941193 35 1 0 -0.139727 -2.106953 -1.696131 36 1 0 -1.790470 -2.680381 -1.374674 37 1 0 -0.406622 -3.491433 -0.618329 38 1 0 -1.041985 1.220380 -1.327672 39 1 0 -2.795588 0.046854 -2.527437 40 1 0 -5.988022 -1.413073 0.962038 41 1 0 -5.199295 -0.322175 -3.118995 42 1 0 -3.531304 2.262718 2.283820 43 1 0 3.077029 -1.350385 3.208685 44 1 0 -2.680387 4.500308 -1.122059 45 1 0 5.104370 -0.963471 2.276775 46 1 0 3.079190 -0.091478 -1.408196 47 1 0 7.236023 -0.250911 1.287137 48 1 0 5.233238 0.622674 -2.418113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430104 0.000000 3 F 8.735363 4.675537 0.000000 4 O 4.608660 4.267324 6.290351 0.000000 5 N 5.066919 3.590212 6.182442 2.933805 0.000000 6 N 2.560309 5.325666 8.705686 3.118444 4.790389 7 N 5.927713 4.717029 6.529023 2.779931 1.349065 8 N 7.146968 4.924712 6.334934 4.781168 2.188542 9 N 9.349005 12.826109 15.766996 9.522700 11.046691 10 C 3.857026 2.896019 5.667831 1.402568 2.473328 11 C 2.832705 3.101131 6.359174 2.388830 3.834257 12 C 3.664889 2.952015 6.380821 2.403904 1.447183 13 C 5.008235 2.370371 4.134560 2.416743 2.905549 14 C 3.915799 4.113080 6.383249 2.806095 5.017999 15 C 1.748756 4.142518 7.825665 3.019905 4.295943 16 C 5.219935 1.351887 3.588125 3.733410 3.454092 17 C 6.246782 3.614185 3.609645 2.743763 3.660596 18 C 2.536645 6.244951 9.960782 4.387770 5.635837 19 C 6.524405 2.333407 2.342490 4.863220 4.495470 20 C 7.390036 4.108619 2.353022 4.132100 4.657049 21 C 5.947293 3.769560 6.060488 4.199267 1.341957 22 C 1.711958 5.994952 10.134984 5.131634 5.853287 23 C 7.484046 3.589499 1.337784 4.990249 4.985159 24 C 3.977816 7.620438 11.117712 5.178863 6.584165 25 C 7.067618 5.336203 6.577186 4.018071 2.086798 26 C 4.704560 8.709675 12.421271 6.546790 7.714802 27 C 4.969529 8.043487 11.055819 4.890785 6.653706 28 C 6.078409 9.982326 13.523428 7.465499 8.728276 29 C 6.287415 9.404785 12.275702 6.059065 7.802631 30 C 6.763960 10.300183 13.462653 7.260670 8.772286 31 C 8.189117 11.689543 14.721390 8.484615 10.007415 32 H 2.771265 2.347614 6.058260 3.301307 4.101697 33 H 3.279521 3.887686 7.436176 2.584968 2.072623 34 H 3.390609 2.298071 6.352007 3.351409 2.058503 35 H 4.375609 4.964973 6.944207 2.514250 5.178675 36 H 4.786933 3.932528 5.450698 3.088456 5.164595 37 H 3.825659 4.624222 7.066100 3.836882 5.931800 38 H 5.200227 4.596768 6.392706 0.976319 2.441926 39 H 6.453515 4.490118 4.496847 2.319351 3.862132 40 H 6.927274 2.570865 2.606867 5.836090 5.194448 41 H 8.345648 5.192444 2.595323 4.753395 5.457157 42 H 5.849382 3.386725 6.080332 4.871616 2.131468 43 H 2.447894 6.804137 11.093789 6.175534 6.675868 44 H 8.003931 6.339314 7.070554 4.613677 3.127887 45 H 4.436923 8.684667 12.658860 7.045870 7.965787 46 H 4.894619 7.421673 10.131234 3.958733 5.994052 47 H 6.780628 10.841328 14.517601 8.505729 9.637045 48 H 7.110578 9.882411 12.395620 6.212643 8.105571 6 7 8 9 10 6 N 0.000000 7 N 5.076155 0.000000 8 N 6.944302 2.253815 0.000000 9 N 7.605106 10.653141 12.649716 0.000000 10 C 3.219810 2.971803 4.484317 10.357990 0.000000 11 C 2.491760 4.450155 5.926079 10.037611 1.560268 12 C 3.560932 2.423776 3.604945 10.391180 1.545682 13 C 4.661728 3.413584 4.377509 11.802294 1.533380 14 C 3.018172 5.374884 7.004687 10.083398 2.548258 15 C 1.296946 4.883676 6.482477 8.864020 2.551772 16 C 5.512609 4.289798 4.635592 12.902597 2.575394 17 C 5.488382 3.707368 4.707247 12.196113 2.545596 18 C 1.375825 5.972994 7.738516 6.861995 4.427786 19 C 6.842749 5.211976 5.179353 14.200082 3.864643 20 C 6.823506 4.730884 5.241752 13.550451 3.840635 21 C 6.036184 2.196818 1.321905 12.239095 3.590620 22 C 2.313005 6.458504 7.928087 7.772890 4.804273 23 C 7.386110 5.372147 5.441778 14.472620 4.330047 24 C 2.450748 6.681842 8.581950 5.392634 5.533349 25 C 6.385400 1.323062 1.352060 11.694222 4.115876 26 C 3.739498 7.863017 9.655038 4.830677 6.823215 27 C 2.824499 6.476990 8.556769 4.833358 5.586673 28 C 4.872904 8.716375 10.576561 3.508779 7.919012 29 C 4.208998 7.484713 9.580669 3.511287 6.877793 30 C 5.066120 8.551894 10.547178 2.591308 7.948102 31 C 6.461066 9.681174 11.682297 1.162251 9.264818 32 H 3.327535 4.963727 6.079300 10.931112 2.143284 33 H 2.940284 2.725347 4.166020 9.409839 2.157544 34 H 4.035216 3.299841 3.917326 11.068766 2.192947 35 H 2.782109 5.277320 7.149668 9.292618 2.821618 36 H 4.055016 5.497720 6.954801 11.043950 2.762793 37 H 3.254846 6.380673 7.965735 10.132024 3.498337 38 H 3.769623 1.929020 4.057324 9.677384 1.931987 39 H 5.258090 3.564512 4.957117 11.491935 2.703825 40 H 7.575532 6.043567 5.726264 15.040097 4.727900 41 H 7.566342 5.313151 5.836645 13.962166 4.710948 42 H 6.385602 3.225901 2.150469 12.848184 3.997426 43 H 3.356525 7.315234 8.668849 7.745094 5.823408 44 H 7.091480 2.102300 2.148097 11.855678 4.950990 45 H 4.102816 8.279492 9.915268 5.632503 7.118594 46 H 2.440978 5.729835 7.889878 5.654986 4.799535 47 H 5.840456 9.668155 11.453786 3.488462 8.900556 48 H 4.839003 7.618789 9.774251 3.493120 7.202858 11 12 13 14 15 11 C 0.000000 12 C 2.543992 0.000000 13 C 2.522574 2.527374 0.000000 14 C 1.529513 3.899119 3.072597 0.000000 15 C 1.504148 2.897964 3.867277 2.484309 0.000000 16 C 3.159834 3.096125 1.394644 3.834103 4.483852 17 C 3.561975 3.640745 1.396165 3.619960 4.910128 18 C 3.670692 4.427550 5.898377 4.273260 2.218163 19 C 4.437393 4.399795 2.449973 4.851837 5.820584 20 C 4.736023 4.805354 2.440518 4.677194 6.161997 21 C 4.891898 2.531999 3.599535 6.106277 5.423406 22 C 3.911299 4.563712 6.183095 4.754497 2.436726 23 C 5.067072 5.086760 2.796787 5.183515 6.521440 24 C 4.933947 5.543944 7.031974 5.322496 3.580378 25 C 5.633570 3.472784 4.211335 6.556769 6.140316 26 C 6.164300 6.685920 8.328316 6.595215 4.726969 27 C 5.209706 5.785013 7.039350 5.365400 4.114436 28 C 7.353908 7.809723 9.429052 7.668247 5.973121 29 C 6.571133 7.051073 8.307711 6.635398 5.499481 30 C 7.534302 7.974520 9.425629 7.691102 6.301619 31 C 8.908449 9.295529 10.723807 8.996544 7.712256 32 H 1.094812 2.819616 2.626500 2.152796 2.108529 33 H 2.798957 1.093197 3.462484 4.140403 2.573153 34 H 2.759434 1.090114 2.832159 4.230100 3.107153 35 H 2.161943 4.171054 3.544461 1.090889 2.736768 36 H 2.170837 4.236417 2.700536 1.093050 3.439756 37 H 2.163757 4.699052 4.013134 1.093084 2.718619 38 H 3.217847 2.404993 2.735678 3.771484 3.741234 39 H 3.746721 3.873338 2.128312 3.621139 4.934042 40 H 5.150103 5.083163 3.426086 5.632786 6.461802 41 H 5.618975 5.714899 3.426172 5.380289 7.020168 42 H 5.079101 2.872422 3.904016 6.380978 5.604775 43 H 4.946239 5.441014 7.184484 5.796240 3.496992 44 H 6.482214 4.455650 5.010635 7.272543 6.979202 45 H 6.352220 6.868416 8.599083 6.901874 4.858104 46 H 4.552455 5.178732 6.188790 4.604211 3.702397 47 H 8.295210 8.716074 10.415351 8.643593 6.871633 48 H 7.033909 7.480081 8.555125 6.965375 6.130292 16 17 18 19 20 16 C 0.000000 17 C 2.370461 0.000000 18 C 6.631995 6.808439 0.000000 19 C 1.384417 2.782271 7.990727 0.000000 20 C 2.757039 1.390832 8.142722 2.423857 0.000000 21 C 3.720912 4.289581 6.806534 4.479827 4.969426 22 C 6.648186 7.285412 1.372733 7.999838 8.550076 23 C 2.367919 2.385918 8.639025 1.386721 1.385795 24 C 7.903891 7.786200 1.469619 9.254944 9.154762 25 C 4.861969 4.329174 7.237617 5.529715 5.054005 26 C 9.117842 9.145230 2.510027 10.482878 10.510195 27 C 8.097760 7.561042 2.478914 9.399592 8.933093 28 C 10.310771 10.136670 3.778501 11.668427 11.514751 29 C 9.417184 8.727732 3.758370 10.701842 10.089319 30 C 10.451007 9.955662 4.270715 11.773974 11.329842 31 C 11.795455 11.172192 5.699751 13.103912 12.536582 32 H 2.737299 3.840803 4.307130 3.963137 4.805923 33 H 4.134306 4.488563 3.602968 5.466152 5.744499 34 H 2.891705 4.130413 4.755513 4.170792 5.125214 35 H 4.566030 3.837649 4.079920 5.586408 4.992453 36 H 3.377305 2.988429 5.339478 4.157372 3.834740 37 H 4.549175 4.619401 4.296109 5.508995 5.565759 38 H 4.019684 2.911132 4.912640 5.076492 4.230113 39 H 3.350034 1.084237 6.598041 3.866418 2.150005 40 H 2.152635 3.865590 8.642545 1.083368 3.409815 41 H 3.841021 2.165647 8.912809 3.399093 1.084080 42 H 3.645016 4.777829 7.078246 4.330957 5.336522 43 H 7.566160 8.324737 2.218434 8.906971 9.575995 44 H 5.749989 4.880035 7.945070 6.312438 5.510314 45 H 9.244016 9.539498 2.743433 10.611240 10.878321 46 H 7.330481 6.597343 2.663339 8.587707 7.958337 47 H 11.244577 11.168557 4.655455 12.610904 12.545281 48 H 9.754998 8.808036 4.626447 10.984970 10.136566 21 22 23 24 25 21 C 0.000000 22 C 6.859420 0.000000 23 C 5.030854 8.838874 0.000000 24 C 7.794511 2.538625 9.791000 0.000000 25 C 2.086562 7.652645 5.590734 7.924354 0.000000 26 C 8.853254 3.030053 11.093551 1.402123 9.056423 27 C 7.935273 3.772515 9.744593 1.401825 7.708474 28 C 9.884514 4.412464 12.195359 2.423651 9.873388 29 C 9.068606 4.954857 10.977277 2.423790 8.648534 30 C 9.987032 5.218117 12.148443 2.801329 9.692284 31 C 11.210793 6.623619 13.417831 4.230385 10.765081 32 H 4.929533 4.214005 4.830002 5.685392 6.023752 33 H 3.208115 3.810777 6.127820 4.619979 3.868274 34 H 2.646642 4.575673 5.115130 6.015186 4.133084 35 H 6.382462 4.856973 5.738306 4.878532 6.505123 36 H 6.127837 5.779524 4.325165 6.384864 6.556710 37 H 6.989653 4.637618 5.936351 5.352910 7.577247 38 H 3.679737 5.651483 5.129470 5.596192 3.147137 39 H 4.684661 7.266429 3.374087 7.406376 4.284687 40 H 4.984766 8.500675 2.161512 9.970684 6.271836 41 H 5.761001 9.423587 2.143448 9.828894 5.528320 42 H 1.081254 6.924367 5.120616 8.182824 3.146346 43 H 7.595158 1.080584 9.809753 2.947890 8.457022 44 H 3.131910 8.474515 6.179715 8.490863 1.081302 45 H 9.021508 2.734726 11.339741 2.163431 9.451750 46 H 7.314209 4.032519 8.835294 2.144817 6.980240 47 H 10.747538 5.075100 13.187894 3.407520 10.796459 48 H 9.383057 5.896448 11.128461 3.407729 8.733866 26 27 28 29 30 26 C 0.000000 27 C 2.413406 0.000000 28 C 1.384494 2.787735 0.000000 29 C 2.787349 1.385411 2.424913 0.000000 30 C 2.411204 2.411349 1.401882 1.400829 0.000000 31 C 3.717158 3.718723 2.451859 2.452960 1.429057 32 H 6.806473 6.133400 8.072589 7.511759 8.386599 33 H 5.710539 4.911189 6.805668 6.148104 6.999226 34 H 7.048958 6.463973 8.264752 7.770437 8.588808 35 H 6.211212 4.667969 7.149640 5.852546 7.001086 36 H 7.675929 6.349498 8.732129 7.587139 8.698702 37 H 6.505977 5.547343 7.602463 6.796461 7.734442 38 H 6.925184 5.236385 7.774360 6.309955 7.511375 39 H 8.794793 7.001845 9.678226 8.075999 9.363500 40 H 11.139791 10.223985 12.374389 11.553676 12.569820 41 H 11.209208 9.477359 12.141035 10.555688 11.848774 42 H 9.173325 8.485940 10.285770 9.675900 10.519663 43 H 2.924199 4.318332 4.259344 5.319119 5.299926 44 H 9.621839 8.124420 10.326684 8.942007 10.019018 45 H 1.085170 3.402961 2.131271 3.872416 3.388410 46 H 3.391228 1.084349 3.871981 2.149329 3.398919 47 H 2.147565 3.872504 1.084787 3.406928 2.157094 48 H 3.872222 2.148414 3.407089 1.084887 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786695 0.000000 33 H 8.315129 3.267124 0.000000 34 H 9.949386 2.606319 1.780753 0.000000 35 H 8.242597 3.058894 4.237643 4.730101 0.000000 36 H 9.976748 2.501346 4.709281 4.529898 1.776825 37 H 9.043243 2.479319 4.850755 4.872615 1.774732 38 H 8.676840 4.031666 2.580132 3.457985 3.467128 39 H 10.511291 4.295954 4.523132 4.587506 3.519027 40 H 13.926528 4.492634 6.144138 4.649952 6.461415 41 H 12.992544 5.783582 6.598950 6.127080 5.550604 42 H 11.790188 4.887009 3.595514 2.547034 6.814457 43 H 6.634886 5.148209 4.651031 5.356438 5.914148 44 H 10.994164 6.956151 4.761030 5.185163 7.102141 45 H 4.581169 6.839776 5.915050 7.068423 6.677731 46 H 4.599323 5.561231 4.423039 5.957163 3.808737 47 H 2.672057 8.952503 7.695197 9.105365 8.169851 48 H 2.674047 8.040192 6.639766 8.296249 6.069669 36 37 38 39 40 36 H 0.000000 37 H 1.773385 0.000000 38 H 3.972201 4.807082 0.000000 39 H 3.126809 4.676678 2.427288 0.000000 40 H 4.968474 6.161912 6.053192 4.949692 0.000000 41 H 4.497097 6.266357 4.782420 2.502784 4.297323 42 H 6.391347 7.162147 4.508442 5.347852 4.614544 43 H 6.816790 5.600532 6.644821 8.327245 9.339514 44 H 7.240032 8.324162 3.672134 4.671361 7.088864 45 H 7.988722 6.718873 7.452444 9.301104 11.179080 46 H 5.515173 4.932999 4.325684 5.982045 9.464617 47 H 9.719317 8.517148 8.804961 10.736520 13.278994 48 H 7.831438 7.209239 6.397244 8.050191 11.894805 41 42 43 44 45 41 H 0.000000 42 H 6.217257 0.000000 43 H 10.468730 7.588146 0.000000 44 H 5.795601 4.163038 9.280830 0.000000 45 H 11.648652 9.218633 2.264568 10.099871 0.000000 46 H 8.456558 7.929178 4.785441 7.371506 4.294268 47 H 13.193036 11.101668 4.711520 11.256709 2.455824 48 H 10.498653 10.080432 6.340588 8.907371 4.957261 46 47 48 46 H 0.000000 47 H 4.956763 0.000000 48 H 2.483922 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757590 0.0627450 0.0597823 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6809127445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000014 -0.000045 -0.000003 Rot= 1.000000 -0.000015 -0.000002 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3489 3064. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250928 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007917 0.000002545 -0.000016446 2 9 -0.000000976 0.000000562 -0.000004286 3 9 -0.000005711 -0.000000521 -0.000000089 4 8 0.000005301 0.000002781 -0.000006788 5 7 -0.000000817 0.000001871 0.000017151 6 7 0.000008716 0.000002363 0.000003805 7 7 0.000002973 0.000005964 -0.000004078 8 7 0.000004568 -0.000008224 -0.000008461 9 7 -0.000006485 0.000000531 0.000003719 10 6 -0.000003334 -0.000013597 0.000014336 11 6 -0.000001941 0.000007847 -0.000004029 12 6 -0.000004273 -0.000003617 -0.000007012 13 6 -0.000002372 0.000005630 -0.000022055 14 6 0.000000180 -0.000004833 -0.000005453 15 6 0.000001831 -0.000005266 0.000017847 16 6 -0.000003963 -0.000005005 0.000016728 17 6 0.000007366 0.000002901 0.000008587 18 6 -0.000012555 0.000001523 -0.000006525 19 6 0.000001231 0.000000476 0.000001056 20 6 -0.000012835 -0.000002586 0.000002753 21 6 0.000005559 -0.000013709 0.000000929 22 6 0.000008506 -0.000004918 0.000004641 23 6 0.000013408 0.000004465 -0.000007145 24 6 0.000003694 -0.000000180 -0.000001222 25 6 -0.000007454 0.000008388 0.000005085 26 6 0.000005818 0.000003302 -0.000004396 27 6 -0.000002550 -0.000000041 -0.000003681 28 6 -0.000010698 -0.000003440 0.000003033 29 6 0.000003145 -0.000000774 0.000007087 30 6 0.000000895 0.000003481 -0.000004005 31 6 0.000007486 0.000001491 -0.000005742 32 1 0.000003470 -0.000002633 0.000000569 33 1 -0.000000103 0.000000318 -0.000001319 34 1 -0.000001526 -0.000002005 0.000002325 35 1 -0.000000322 0.000002226 0.000000150 36 1 0.000000009 0.000001085 -0.000001283 37 1 -0.000000834 0.000000309 -0.000001970 38 1 0.000000116 0.000003964 0.000000703 39 1 0.000001083 0.000000307 0.000000492 40 1 0.000000488 -0.000001440 -0.000000114 41 1 0.000000384 0.000001585 0.000000266 42 1 -0.000001511 0.000005606 0.000004894 43 1 0.000001296 -0.000001794 -0.000001611 44 1 -0.000000399 0.000001185 0.000001693 45 1 0.000000133 -0.000001327 0.000001620 46 1 0.000000344 0.000001244 -0.000000296 47 1 0.000001700 -0.000000171 0.000000466 48 1 -0.000001128 0.000002132 -0.000001932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022055 RMS 0.000005767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013740 RMS 0.000002715 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= -8.46D-09 DEPred=-7.80D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.62D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00122 0.00301 0.00375 0.00496 0.00725 Eigenvalues --- 0.00803 0.00974 0.01288 0.01505 0.01730 Eigenvalues --- 0.01767 0.01801 0.01958 0.02007 0.02060 Eigenvalues --- 0.02074 0.02136 0.02143 0.02175 0.02176 Eigenvalues --- 0.02181 0.02182 0.02203 0.02211 0.02216 Eigenvalues --- 0.02237 0.02245 0.02270 0.02276 0.02286 Eigenvalues --- 0.02411 0.02510 0.02537 0.02594 0.02836 Eigenvalues --- 0.03869 0.04689 0.04922 0.04984 0.05552 Eigenvalues --- 0.05635 0.05715 0.05875 0.06228 0.06468 Eigenvalues --- 0.06718 0.08139 0.08374 0.09384 0.12788 Eigenvalues --- 0.14684 0.15933 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16029 0.16088 0.16270 0.16678 0.16985 Eigenvalues --- 0.17821 0.18979 0.20348 0.21995 0.22360 Eigenvalues --- 0.22695 0.23340 0.23650 0.24119 0.24277 Eigenvalues --- 0.24499 0.24628 0.24761 0.24990 0.25003 Eigenvalues --- 0.25127 0.25480 0.25799 0.25898 0.26800 Eigenvalues --- 0.27585 0.28258 0.29045 0.29643 0.31156 Eigenvalues --- 0.31862 0.33332 0.33607 0.34430 0.34475 Eigenvalues --- 0.34489 0.34552 0.34758 0.34904 0.35295 Eigenvalues --- 0.35381 0.35404 0.35437 0.35483 0.35517 Eigenvalues --- 0.35552 0.35621 0.35858 0.35940 0.36150 Eigenvalues --- 0.36291 0.41201 0.41689 0.42329 0.42853 Eigenvalues --- 0.42951 0.43714 0.45419 0.45743 0.46516 Eigenvalues --- 0.46746 0.47345 0.47586 0.47627 0.47838 Eigenvalues --- 0.48284 0.48826 0.49515 0.51292 0.52702 Eigenvalues --- 0.53489 0.55559 0.56763 0.57634 0.61027 Eigenvalues --- 0.64582 0.65293 1.26710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.23216230D-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: 1.74391 -0.74391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031754 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30467 -0.00001 0.00000 -0.00003 -0.00003 3.30464 R2 3.23513 0.00001 -0.00000 0.00001 0.00000 3.23514 R3 2.55470 -0.00000 0.00000 -0.00001 -0.00000 2.55469 R4 2.52805 0.00001 0.00001 0.00001 0.00002 2.52806 R5 2.65047 0.00001 -0.00000 0.00002 0.00001 2.65048 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54936 0.00001 -0.00000 0.00002 0.00001 2.54938 R8 2.73478 0.00000 0.00000 -0.00000 0.00000 2.73478 R9 2.53593 -0.00001 -0.00000 -0.00001 -0.00001 2.53592 R10 2.45087 0.00000 -0.00001 0.00001 -0.00000 2.45087 R11 2.59993 -0.00001 0.00000 -0.00001 -0.00001 2.59992 R12 2.50023 0.00000 -0.00000 0.00000 0.00000 2.50023 R13 2.49804 0.00000 -0.00000 0.00001 0.00000 2.49804 R14 2.55502 -0.00001 0.00000 -0.00001 -0.00001 2.55501 R15 2.19634 -0.00001 -0.00000 -0.00000 -0.00001 2.19633 R16 2.94848 -0.00000 -0.00001 -0.00001 -0.00002 2.94846 R17 2.92092 -0.00000 -0.00001 -0.00001 -0.00001 2.92090 R18 2.89767 0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89036 0.00000 -0.00000 0.00001 0.00001 2.89037 R20 2.84243 0.00000 -0.00000 0.00001 0.00000 2.84243 R21 2.06889 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00001 2.06002 R24 2.63549 0.00001 -0.00001 0.00001 0.00000 2.63550 R25 2.63837 -0.00001 0.00000 -0.00001 -0.00001 2.63836 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61617 -0.00000 0.00001 -0.00000 0.00001 2.61617 R30 2.62829 0.00001 -0.00000 0.00001 0.00001 2.62830 R31 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R32 2.59409 0.00000 -0.00000 0.00001 0.00001 2.59409 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62052 0.00000 -0.00001 0.00000 -0.00001 2.62052 R35 2.04727 0.00000 -0.00000 0.00000 -0.00000 2.04727 R36 2.61877 -0.00001 0.00000 -0.00001 -0.00001 2.61877 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04327 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04201 0.00000 -0.00000 -0.00000 -0.00000 2.04201 R40 2.64963 -0.00000 -0.00000 0.00000 -0.00000 2.64963 R41 2.64907 0.00000 -0.00001 -0.00000 -0.00001 2.64906 R42 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R43 2.61631 -0.00001 -0.00000 -0.00001 -0.00001 2.61631 R44 2.05067 0.00000 0.00000 0.00000 0.00001 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.64917 0.00000 -0.00001 0.00000 -0.00000 2.64917 R48 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.64718 -0.00000 -0.00000 -0.00000 -0.00001 2.64718 R50 2.05014 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-0.00001 0.00000 -0.00001 3.14028 D116 -0.00012 -0.00000 -0.00001 -0.00000 -0.00001 -0.00013 D117 -0.00098 0.00000 0.00000 0.00000 0.00001 -0.00097 D118 -3.14092 0.00000 -0.00001 0.00001 -0.00000 -3.14093 D119 3.13668 0.00000 0.00002 0.00000 0.00003 3.13671 D120 -0.00327 0.00000 0.00001 0.00001 0.00002 -0.00325 D121 0.00184 -0.00000 -0.00001 -0.00000 -0.00001 0.00183 D122 -3.14140 -0.00000 0.00001 -0.00001 -0.00000 -3.14140 D123 -3.14093 -0.00000 -0.00001 -0.00000 -0.00001 -3.14094 D124 -0.00099 -0.00000 0.00001 -0.00001 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001678 0.000006 NO RMS Displacement 0.000318 0.000004 NO Predicted change in Energy=-5.623371D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742487 -1.721099 2.571959 2 9 0 -3.563325 -1.081634 1.750265 3 9 0 -7.003162 -1.086890 -1.416467 4 8 0 -0.861157 0.262816 -1.266476 5 7 0 -2.108746 2.032603 0.713003 6 7 0 1.543324 -1.030827 0.240155 7 7 0 -1.804517 2.730304 -0.400843 8 7 0 -3.487392 3.732316 0.714299 9 7 0 8.626281 0.976923 -1.667246 10 6 0 -1.548807 -0.219248 -0.143101 11 6 0 -0.888438 -1.574004 0.260576 12 6 0 -1.411935 0.799733 1.011044 13 6 0 -3.027603 -0.455881 -0.472370 14 6 0 -0.801990 -2.523041 -0.935783 15 6 0 0.473160 -1.397045 0.874741 16 6 0 -3.961914 -0.872579 0.475503 17 6 0 -3.506067 -0.265394 -1.770078 18 6 0 2.642868 -0.977217 1.065389 19 6 0 -5.298948 -1.091283 0.190673 20 6 0 -4.839385 -0.472549 -2.107383 21 6 0 -3.114781 2.640787 1.360180 22 6 0 2.394419 -1.318931 2.371493 23 6 0 -5.715870 -0.882318 -1.115273 24 6 0 3.935974 -0.568107 0.499447 25 6 0 -2.660966 3.737756 -0.355768 26 6 0 5.118924 -0.609832 1.251002 27 6 0 3.994861 -0.121837 -0.828138 28 6 0 6.325156 -0.213168 0.699210 29 6 0 5.196714 0.276448 -1.390533 30 6 0 6.371416 0.234225 -0.628558 31 6 0 7.614683 0.643739 -1.201974 32 1 0 -1.536597 -2.017166 1.023541 33 1 0 -0.351278 1.024799 1.150445 34 1 0 -1.821865 0.405660 1.941109 35 1 0 -0.139781 -2.106982 -1.696317 36 1 0 -1.790526 -2.680402 -1.374866 37 1 0 -0.406680 -3.491521 -0.618588 38 1 0 -1.041842 1.220313 -1.327722 39 1 0 -2.795800 0.046980 -2.527384 40 1 0 -5.987943 -1.412939 0.962365 41 1 0 -5.199609 -0.321824 -3.118693 42 1 0 -3.531243 2.262677 2.283601 43 1 0 3.077017 -1.351103 3.208562 44 1 0 -2.680139 4.500199 -1.122272 45 1 0 5.104193 -0.962715 2.277090 46 1 0 3.079297 -0.092106 -1.408372 47 1 0 7.235812 -0.250024 1.287525 48 1 0 5.233320 0.622206 -2.418197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429912 0.000000 3 F 8.735264 4.675542 0.000000 4 O 4.608815 4.267316 6.290344 0.000000 5 N 5.067103 3.590291 6.182328 2.933762 0.000000 6 N 2.560298 5.325494 8.705743 3.118490 4.790178 7 N 5.927881 4.717154 6.529041 2.779883 1.349071 8 N 7.147203 4.924744 6.334473 4.781005 2.188536 9 N 9.349032 12.825894 15.767108 9.522713 11.046305 10 C 3.857089 2.896003 5.667826 1.402576 2.473313 11 C 2.832675 3.101068 6.359213 2.388836 3.834248 12 C 3.665049 2.952029 6.380750 2.403900 1.447184 13 C 5.008223 2.370373 4.134557 2.416737 2.905505 14 C 3.915708 4.113087 6.383426 2.806039 5.017968 15 C 1.748742 4.142371 7.825676 3.019991 4.295914 16 C 5.219819 1.351886 3.588128 3.733404 3.454087 17 C 6.246805 3.614186 3.609649 2.743751 3.660462 18 C 2.536644 6.244741 9.960799 4.387877 5.635692 19 C 6.524272 2.333411 2.342490 4.863214 4.495429 20 C 7.390021 4.108620 2.353022 4.132092 4.656903 21 C 5.947518 3.769586 6.060103 4.199154 1.341951 22 C 1.711960 5.994744 10.134940 5.131815 5.853364 23 C 7.483957 3.589496 1.337792 4.990233 4.985047 24 C 3.977820 7.620219 11.117758 5.178936 6.583915 25 C 7.067827 5.336305 6.577002 4.017949 2.086807 26 C 4.704577 8.709381 12.421270 6.546800 7.714345 27 C 4.969530 8.043354 11.055947 4.890911 6.653627 28 C 6.078424 9.982035 13.523444 7.465493 8.727794 29 C 6.287422 9.404642 12.275844 6.059157 7.802480 30 C 6.763982 10.299970 13.462744 7.260708 8.771950 31 C 8.189146 11.689333 14.721497 8.484641 10.007055 32 H 2.771187 2.347547 6.058249 3.301320 4.101758 33 H 3.279784 3.887685 7.436116 2.584977 2.072612 34 H 3.390720 2.298076 6.351918 3.351413 2.058516 35 H 4.375555 4.964970 6.944415 2.514178 5.178592 36 H 4.786841 3.932597 5.450925 3.088366 5.164579 37 H 3.825516 4.624222 7.066289 3.836841 5.931788 38 H 5.200312 4.596830 6.392839 0.976320 2.441855 39 H 6.453594 4.490117 4.496854 2.319335 3.861975 40 H 6.927081 2.570860 2.606878 5.836079 5.194430 41 H 8.345657 5.192445 2.595323 4.753385 5.456981 42 H 5.849649 3.386724 6.079829 4.871535 2.131481 43 H 2.447895 6.803925 11.093724 6.175753 6.676034 44 H 8.004141 6.339429 7.070406 4.613558 3.127900 45 H 4.436955 8.684328 12.658824 7.045863 7.965223 46 H 4.894623 7.421629 10.131418 3.958949 5.994198 47 H 6.780641 10.840990 14.517585 8.505694 9.636453 48 H 7.110578 9.882313 12.395804 6.212751 8.105527 6 7 8 9 10 6 N 0.000000 7 N 5.075926 0.000000 8 N 6.944094 2.253805 0.000000 9 N 7.605098 10.652684 12.649309 0.000000 10 C 3.219755 2.971814 4.484206 10.357908 0.000000 11 C 2.491772 4.450140 5.925998 10.037610 1.560258 12 C 3.560727 2.423767 3.604944 10.390881 1.545674 13 C 4.661720 3.413625 4.377280 11.802274 1.533379 14 C 3.018282 5.374836 7.004545 10.083505 2.548243 15 C 1.296945 4.883639 6.482442 8.864017 2.551775 16 C 5.512539 4.289885 4.635434 12.902507 2.575384 17 C 5.488467 3.707329 4.706821 12.196221 2.545594 18 C 1.375820 5.972837 7.738414 6.862010 4.427765 19 C 6.842718 5.212050 5.179095 14.200047 3.864636 20 C 6.823605 4.730853 5.241247 13.550603 3.840634 21 C 6.035987 2.196817 1.321907 12.238721 3.590533 22 C 2.313000 6.458577 7.928246 7.772931 4.804323 23 C 7.386145 5.372162 5.441350 14.472689 4.330033 24 C 2.450737 6.681562 8.581734 5.392649 5.533298 25 C 6.385183 1.323063 1.352055 11.693764 4.115824 26 C 3.739514 7.862515 9.654583 4.830685 6.823102 27 C 2.824455 6.476888 8.556735 4.833366 5.586682 28 C 4.872907 8.715832 10.576066 3.508790 7.918890 29 C 4.208963 7.484526 9.580555 3.511291 6.877780 30 C 5.066112 8.551500 10.546848 2.591310 7.948034 31 C 6.461061 9.680749 11.681930 1.162248 9.264745 32 H 3.327533 4.963781 6.079291 10.931102 2.143295 33 H 2.940024 2.725279 4.166063 9.409476 2.157543 34 H 4.035002 3.299849 3.917356 11.068438 2.192944 35 H 2.782243 5.277209 7.149474 9.292748 2.821591 36 H 4.055114 5.497696 6.954633 11.044066 2.762779 37 H 3.254992 6.380632 7.965626 10.132179 3.498330 38 H 3.769476 1.928951 4.057181 9.677144 1.932013 39 H 5.258226 3.564414 4.956663 11.492109 2.703826 40 H 7.575459 6.043662 5.726075 15.040008 4.727884 41 H 7.566485 5.313082 5.836057 13.962402 4.710947 42 H 6.385458 3.225910 2.150458 12.847870 3.997361 43 H 3.356521 7.315399 8.669138 7.745162 5.823486 44 H 7.091269 2.102309 2.148091 11.855194 4.950947 45 H 4.102868 8.278888 9.914684 5.632503 7.118460 46 H 2.440911 5.729987 7.890078 5.654987 4.799627 47 H 5.840467 9.667496 11.453153 3.488477 8.900402 48 H 4.838949 7.618723 9.774259 3.493127 7.202871 11 12 13 14 15 11 C 0.000000 12 C 2.543989 0.000000 13 C 2.522585 2.527344 0.000000 14 C 1.529516 3.899102 3.072663 0.000000 15 C 1.504149 2.897929 3.867278 2.484324 0.000000 16 C 3.159817 3.096099 1.394646 3.834173 4.483786 17 C 3.562021 3.640677 1.396159 3.620090 4.910188 18 C 3.670695 4.427407 5.898367 4.273324 2.218160 19 C 4.437398 4.399753 2.449973 4.851955 5.820538 20 C 4.736076 4.805279 2.440512 4.677363 6.162052 21 C 4.891850 2.532007 3.599332 6.106191 5.423380 22 C 3.911290 4.563758 6.183101 4.754470 2.436721 23 C 5.067098 5.086686 2.796775 5.183668 6.521440 24 C 4.933948 5.543721 7.031957 5.322588 3.580372 25 C 5.633518 3.472784 4.211248 6.556660 6.140283 26 C 6.164331 6.685550 8.328242 6.595424 4.726987 27 C 5.209674 5.784922 7.039400 5.365365 4.114405 28 C 7.353926 7.809340 9.428978 7.668437 5.973127 29 C 6.571105 7.050932 8.307751 6.635389 5.499455 30 C 7.534304 7.974249 9.425614 7.691206 6.301617 31 C 8.908452 9.295247 10.723793 8.996651 7.712256 32 H 1.094814 2.819685 2.626491 2.152790 2.108510 33 H 2.798962 1.093197 3.462464 4.140369 2.573138 34 H 2.759447 1.090118 2.832126 4.230123 3.107093 35 H 2.161940 4.170992 3.544531 1.090889 2.736795 36 H 2.170841 4.236418 2.700620 1.093052 3.439769 37 H 2.163768 4.699053 4.013194 1.093085 2.718635 38 H 3.217830 2.404929 2.735782 3.771452 3.741208 39 H 3.746777 3.873267 2.128306 3.621255 4.934142 40 H 5.150087 5.083123 3.426082 5.632886 6.461717 41 H 5.619039 5.714813 3.426165 5.380475 7.020250 42 H 5.079092 2.872468 3.903792 6.380937 5.604792 43 H 4.946226 5.441128 7.184502 5.796182 3.496985 44 H 6.482161 4.455651 5.010573 7.272423 6.979172 45 H 6.352294 6.867970 8.598983 6.902185 4.858157 46 H 4.552398 5.178814 6.188914 4.604038 3.702353 47 H 8.295239 8.715615 10.415243 8.643839 6.871645 48 H 7.033853 7.480015 8.555195 6.965278 6.130248 16 17 18 19 20 16 C 0.000000 17 C 2.370466 0.000000 18 C 6.631898 6.808522 0.000000 19 C 1.384420 2.782276 7.990656 0.000000 20 C 2.757042 1.390836 8.142805 2.423859 0.000000 21 C 3.720756 4.289232 6.806421 4.479585 4.969016 22 C 6.648082 7.285485 1.372736 7.999732 8.550124 23 C 2.367915 2.385915 8.639027 1.386717 1.385791 24 C 7.903791 7.786292 1.469620 9.254882 9.154868 25 C 4.861961 4.328935 7.237493 5.529662 5.053745 26 C 9.117679 9.145274 2.510036 10.482755 10.510258 27 C 8.097738 7.561202 2.478911 9.399611 8.933273 28 C 10.310611 10.136719 3.778506 11.668312 11.514826 29 C 9.417156 8.727889 3.758372 10.701861 10.089507 30 C 10.450918 9.955770 4.270728 11.773934 11.329983 31 C 11.795370 11.172303 5.699770 13.103879 12.536733 32 H 2.737260 3.840810 4.307107 3.963107 4.805927 33 H 4.134282 4.488513 3.602806 5.466114 5.744441 34 H 2.891662 4.130346 4.755321 4.170728 5.125131 35 H 4.566099 3.837808 4.080015 5.586536 4.992657 36 H 3.377428 2.988567 5.339538 4.157551 3.834936 37 H 4.549240 4.619527 4.296189 5.509114 5.565930 38 H 4.019781 2.911256 4.912556 5.076608 4.230247 39 H 3.350037 1.084237 6.598190 3.866423 2.150012 40 H 2.152630 3.865594 8.642417 1.083368 3.409820 41 H 3.841024 2.165648 8.912941 3.399093 1.084078 42 H 3.644795 4.777457 7.078178 4.330610 5.336051 43 H 7.566053 8.324820 2.218438 8.906849 9.576041 44 H 5.750007 4.879825 7.944958 6.312421 5.510083 45 H 9.243816 9.539518 2.743456 10.611079 10.878355 46 H 7.330537 6.597566 2.663340 8.587798 7.958572 47 H 11.244377 11.168578 4.655458 12.610749 12.545329 48 H 9.755010 8.808222 4.626442 10.985031 10.136788 21 22 23 24 25 21 C 0.000000 22 C 6.859548 0.000000 23 C 5.030487 8.838832 0.000000 24 C 7.794293 2.538638 9.791023 0.000000 25 C 2.086568 7.652774 5.590560 7.924106 0.000000 26 C 8.852815 3.030057 11.093524 1.402123 9.055933 27 C 7.935227 3.772543 9.744694 1.401822 7.708413 28 C 9.884045 4.412475 12.195344 2.423651 9.872850 29 C 9.068488 4.954889 10.977385 2.423791 8.648383 30 C 9.986719 5.218152 12.148499 2.801341 9.691907 31 C 11.210452 6.623661 13.417899 4.230403 10.764663 32 H 4.929555 4.213953 4.829982 5.685374 6.023772 33 H 3.208170 3.810890 6.127758 4.619705 3.868265 34 H 2.646677 4.575642 5.115039 6.014925 4.133109 35 H 6.382328 4.856982 5.738483 4.878656 6.504953 36 H 6.127738 5.779497 4.325369 6.384954 6.556598 37 H 6.989602 4.637552 5.936509 5.353035 7.577158 38 H 3.679625 5.651535 5.129593 5.596038 3.147026 39 H 4.684308 7.266573 3.374087 7.406538 4.284381 40 H 4.984577 8.500499 2.161518 9.970565 6.271834 41 H 5.760545 9.423674 2.143448 9.829062 5.527988 42 H 1.081256 6.924530 5.120149 8.182657 3.146348 43 H 7.595397 1.080583 9.809698 2.947914 8.457268 44 H 3.131916 8.474657 6.179579 8.490622 1.081303 45 H 9.020946 2.734716 11.339680 2.163439 9.451140 46 H 7.314382 4.032559 8.835456 2.144818 6.980432 47 H 10.746945 5.075099 13.187846 3.407517 10.795786 48 H 9.383048 5.896482 11.128610 3.407726 8.733843 26 27 28 29 30 26 C 0.000000 27 C 2.413396 0.000000 28 C 1.384490 2.787725 0.000000 29 C 2.787338 1.385414 2.424898 0.000000 30 C 2.411207 2.411354 1.401881 1.400826 0.000000 31 C 3.717169 3.718733 2.451870 2.452964 1.429062 32 H 6.806489 6.133352 8.072594 7.511717 8.386589 33 H 5.710100 4.911058 6.805215 6.147912 6.998891 34 H 7.048548 6.463844 8.264334 7.770263 8.588506 35 H 6.211452 4.667954 7.149860 5.852557 7.001218 36 H 7.676129 6.349478 8.732316 7.587143 8.698812 37 H 6.506289 5.547273 7.602750 6.796433 7.734589 38 H 6.924904 5.236347 7.774059 6.309866 7.511165 39 H 8.794911 7.002072 9.678348 8.076222 9.363677 40 H 11.139605 10.223953 12.374212 11.553645 12.569724 41 H 11.209340 9.477601 12.141186 10.555946 11.848991 42 H 9.172947 8.485934 10.285364 9.675826 10.519409 43 H 2.924194 4.318388 4.259361 5.319184 5.299983 44 H 9.621343 8.124369 10.326131 8.941860 10.018630 45 H 1.085173 3.402959 2.131262 3.872408 3.388409 46 H 3.391223 1.084349 3.871971 2.149327 3.398919 47 H 2.147559 3.872495 1.084788 3.406917 2.157093 48 H 3.872212 2.148411 3.407079 1.084888 2.156061 31 32 33 34 35 31 C 0.000000 32 H 9.786688 0.000000 33 H 8.314783 3.267207 0.000000 34 H 9.949075 2.606415 1.780761 0.000000 35 H 8.242727 3.058887 4.237551 4.730079 0.000000 36 H 9.976862 2.501343 4.709262 4.529951 1.776823 37 H 9.043394 2.479319 4.850742 4.872661 1.774734 38 H 8.676617 4.031686 2.580003 3.457940 3.467055 39 H 10.511469 4.295970 4.523079 4.587443 3.519185 40 H 13.926440 4.492585 6.144098 4.649887 6.461524 41 H 12.992775 5.783592 6.598882 6.126988 5.550838 42 H 11.789905 4.887067 3.595631 2.547113 6.814374 43 H 6.634955 5.148145 4.651232 5.356464 5.914134 44 H 10.993726 6.956167 4.761013 5.185189 7.101957 45 H 4.581172 6.839835 5.914533 7.067928 6.678067 46 H 4.599326 5.561163 4.423106 5.957196 3.808556 47 H 2.672070 8.952521 7.694667 9.104867 8.170127 48 H 2.674052 8.040126 6.639655 8.296148 6.069579 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972194 4.807045 0.000000 39 H 3.126897 4.676792 2.427400 0.000000 40 H 4.968644 6.162014 6.053299 4.949696 0.000000 41 H 4.497295 6.266552 4.782550 2.502791 4.297328 42 H 6.391284 7.162150 4.508358 5.347502 4.614238 43 H 6.816732 5.600412 6.644927 8.327406 9.339311 44 H 7.239907 8.324056 3.672040 4.671069 7.088899 45 H 7.989017 6.719340 7.452115 9.301201 11.178850 46 H 5.515031 4.932728 4.325822 5.982332 9.464662 47 H 9.719560 8.517526 8.804599 10.736618 13.278772 48 H 7.831358 7.209087 6.397228 8.050439 11.894821 41 42 43 44 45 41 H 0.000000 42 H 6.216741 0.000000 43 H 10.468816 7.588417 0.000000 44 H 5.795285 4.163035 9.281094 0.000000 45 H 11.648757 9.218132 2.264492 10.099253 0.000000 46 H 8.456846 7.929370 4.785515 7.371718 4.294275 47 H 13.193165 11.101140 4.711511 11.256013 2.455803 48 H 10.498947 10.080457 6.340663 8.907362 4.957254 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483909 4.301527 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757685 0.0627468 0.0597821 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6928515737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000002 -0.000022 0.000018 Rot= 1.000000 -0.000012 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1636 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3328 2971. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250928 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003813 -0.000001765 -0.000011946 2 9 -0.000001209 0.000000525 -0.000003574 3 9 -0.000000357 0.000000226 0.000001258 4 8 0.000008169 -0.000002271 -0.000003719 5 7 0.000004905 0.000003392 0.000012637 6 7 0.000006946 0.000002491 -0.000000668 7 7 0.000002398 0.000004032 -0.000003098 8 7 0.000005352 -0.000002357 -0.000001332 9 7 -0.000001062 0.000001284 0.000000804 10 6 -0.000003432 -0.000006336 0.000006926 11 6 -0.000002040 0.000003109 -0.000002990 12 6 -0.000002501 0.000000440 -0.000000417 13 6 -0.000001010 0.000003069 -0.000016052 14 6 0.000001247 -0.000004356 -0.000005812 15 6 -0.000001636 -0.000003102 0.000014695 16 6 -0.000007134 -0.000005427 0.000011834 17 6 0.000003954 0.000001740 0.000004906 18 6 -0.000009342 -0.000003360 -0.000004928 19 6 0.000007228 0.000000576 0.000005390 20 6 -0.000007711 -0.000001464 0.000002799 21 6 -0.000002987 -0.000011392 -0.000001066 22 6 0.000006631 0.000000662 0.000003932 23 6 0.000002961 0.000003015 -0.000010109 24 6 0.000003565 -0.000000494 0.000000578 25 6 -0.000008413 0.000003933 0.000004932 26 6 0.000004673 0.000001289 -0.000000566 27 6 -0.000001249 0.000002027 -0.000007163 28 6 -0.000005078 -0.000002991 0.000004978 29 6 0.000000429 -0.000000111 0.000003898 30 6 0.000002403 0.000003068 -0.000005459 31 6 -0.000001475 0.000000375 -0.000000182 32 1 0.000002515 -0.000000361 -0.000001214 33 1 -0.000000019 -0.000001137 -0.000000340 34 1 -0.000000680 -0.000000686 0.000000206 35 1 -0.000000148 0.000001876 -0.000000208 36 1 0.000000569 0.000001597 -0.000000566 37 1 -0.000001170 0.000000982 -0.000001382 38 1 -0.000003352 0.000003083 0.000000685 39 1 0.000000832 0.000000717 0.000000890 40 1 -0.000001049 -0.000001401 -0.000000752 41 1 -0.000000354 0.000001471 -0.000000269 42 1 -0.000000089 0.000003154 0.000003344 43 1 0.000000912 -0.000001383 -0.000001306 44 1 0.000000738 0.000000215 0.000001770 45 1 -0.000000063 -0.000000655 -0.000000384 46 1 0.000000886 0.000000956 0.000000604 47 1 0.000001031 -0.000000195 -0.000000108 48 1 -0.000000970 0.000001940 -0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016052 RMS 0.000004198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008788 RMS 0.000001924 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= -6.90D-09 DEPred=-5.62D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.38D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00120 0.00289 0.00371 0.00497 0.00729 Eigenvalues --- 0.00793 0.00967 0.01290 0.01503 0.01569 Eigenvalues --- 0.01789 0.01803 0.02001 0.02059 0.02073 Eigenvalues --- 0.02095 0.02136 0.02143 0.02175 0.02181 Eigenvalues --- 0.02182 0.02186 0.02211 0.02216 0.02237 Eigenvalues --- 0.02241 0.02250 0.02271 0.02277 0.02287 Eigenvalues --- 0.02427 0.02460 0.02518 0.02582 0.02883 Eigenvalues --- 0.03877 0.04838 0.04925 0.05218 0.05588 Eigenvalues --- 0.05638 0.05716 0.05877 0.06182 0.06505 Eigenvalues --- 0.06759 0.08106 0.08379 0.09388 0.12813 Eigenvalues --- 0.14707 0.15632 0.15955 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16035 0.16123 0.16180 0.16797 0.17050 Eigenvalues --- 0.17866 0.18985 0.20162 0.21995 0.22341 Eigenvalues --- 0.22689 0.23082 0.23543 0.24022 0.24325 Eigenvalues --- 0.24476 0.24648 0.24763 0.24991 0.25027 Eigenvalues --- 0.25096 0.25646 0.25853 0.25961 0.26871 Eigenvalues --- 0.27545 0.28021 0.28912 0.29547 0.30999 Eigenvalues --- 0.32118 0.33005 0.33423 0.34445 0.34483 Eigenvalues --- 0.34494 0.34632 0.34770 0.35194 0.35289 Eigenvalues --- 0.35403 0.35405 0.35444 0.35491 0.35505 Eigenvalues --- 0.35561 0.35635 0.35849 0.35949 0.36073 Eigenvalues --- 0.36601 0.41429 0.41710 0.42391 0.42772 Eigenvalues --- 0.42937 0.43732 0.45058 0.45482 0.46476 Eigenvalues --- 0.46747 0.47175 0.47564 0.47625 0.47914 Eigenvalues --- 0.48458 0.48806 0.49330 0.52142 0.52585 Eigenvalues --- 0.53464 0.55713 0.56026 0.57493 0.61651 Eigenvalues --- 0.63504 0.66492 1.26896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.99193997D-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: 1.81527 -0.81527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027488 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30464 -0.00001 -0.00002 -0.00002 -0.00004 3.30460 R2 3.23514 0.00000 0.00000 0.00001 0.00001 3.23515 R3 2.55469 -0.00000 -0.00000 -0.00001 -0.00001 2.55468 R4 2.52806 0.00000 0.00001 -0.00000 0.00001 2.52807 R5 2.65048 0.00001 0.00001 0.00000 0.00002 2.65050 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54938 0.00001 0.00001 0.00001 0.00002 2.54939 R8 2.73478 0.00000 0.00000 0.00000 0.00001 2.73479 R9 2.53592 -0.00000 -0.00001 -0.00000 -0.00001 2.53591 R10 2.45087 0.00000 -0.00000 0.00001 0.00001 2.45088 R11 2.59992 -0.00000 -0.00001 -0.00000 -0.00001 2.59991 R12 2.50023 0.00000 0.00000 0.00000 0.00000 2.50023 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49805 R14 2.55501 -0.00001 -0.00001 -0.00000 -0.00001 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94846 -0.00000 -0.00002 -0.00000 -0.00002 2.94844 R17 2.92090 0.00000 -0.00001 0.00002 0.00001 2.92091 R18 2.89767 0.00000 -0.00000 0.00001 0.00001 2.89767 R19 2.89037 0.00000 0.00000 0.00001 0.00001 2.89038 R20 2.84243 0.00000 0.00000 0.00001 0.00001 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00001 -0.00000 0.00000 2.06003 R24 2.63550 0.00001 0.00000 0.00001 0.00002 2.63552 R25 2.63836 -0.00000 -0.00001 -0.00001 -0.00002 2.63834 R26 2.06148 -0.00000 -0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61617 -0.00001 0.00000 -0.00001 -0.00000 2.61617 R30 2.62830 0.00000 0.00001 0.00001 0.00001 2.62831 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59409 0.00000 0.00000 0.00000 0.00001 2.59410 R33 2.77718 0.00000 0.00000 0.00001 0.00001 2.77719 R34 2.62052 0.00001 -0.00001 0.00001 0.00000 2.62052 R35 2.04727 0.00000 -0.00000 0.00000 -0.00000 2.04727 R36 2.61877 -0.00001 -0.00001 -0.00001 -0.00001 2.61875 R37 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04201 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R41 2.64906 0.00000 -0.00001 0.00000 -0.00000 2.64906 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61631 -0.00000 -0.00001 -0.00000 -0.00001 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 0.00000 2.61806 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64917 0.00000 -0.00000 0.00000 0.00000 2.64917 R48 2.04995 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64718 -0.00000 -0.00001 -0.00000 -0.00001 2.64717 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70054 -0.00000 0.00001 -0.00001 0.00000 2.70054 A1 1.56223 0.00000 0.00000 0.00001 0.00001 1.56224 A2 1.87191 -0.00000 0.00002 -0.00003 -0.00001 1.87190 A3 2.09675 0.00000 -0.00002 0.00001 -0.00001 2.09674 A4 1.91012 -0.00000 -0.00000 0.00000 -0.00000 1.91012 A5 2.27541 -0.00000 0.00002 -0.00002 0.00000 2.27541 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95732 A7 1.79230 -0.00000 0.00000 -0.00000 0.00000 1.79230 A8 1.79028 0.00000 0.00001 0.00001 0.00002 1.79030 A9 1.87355 -0.00000 0.00001 -0.00002 -0.00001 1.87353 A10 1.90504 0.00000 -0.00000 -0.00000 -0.00001 1.90504 A11 1.93251 0.00000 -0.00001 -0.00000 -0.00001 1.93250 A12 1.91958 0.00000 0.00001 0.00000 0.00001 1.91959 A13 1.90682 0.00000 0.00002 0.00001 0.00002 1.90685 A14 1.92567 -0.00000 -0.00002 0.00002 -0.00000 1.92567 A15 1.93940 -0.00000 -0.00001 0.00000 -0.00001 1.93939 A16 1.96776 0.00000 0.00001 0.00000 0.00001 1.96777 A17 1.85584 0.00000 0.00002 -0.00000 0.00002 1.85586 A18 1.91900 0.00000 0.00001 -0.00001 0.00001 1.91901 A19 1.90434 0.00000 -0.00001 0.00000 -0.00001 1.90433 A20 1.87443 -0.00000 -0.00002 0.00000 -0.00002 1.87441 A21 1.94465 0.00001 -0.00001 0.00003 0.00002 1.94467 A22 1.89445 -0.00000 -0.00001 0.00001 -0.00001 1.89445 A23 1.87822 -0.00000 0.00001 -0.00002 -0.00001 1.87822 A24 1.89321 -0.00000 0.00001 -0.00001 0.00000 1.89321 A25 1.94491 -0.00000 0.00000 -0.00001 -0.00001 1.94490 A26 1.90761 0.00000 0.00001 -0.00000 0.00000 1.90761 A27 2.14867 -0.00000 -0.00001 -0.00000 -0.00002 2.14866 A28 2.10486 0.00000 0.00001 -0.00000 0.00001 2.10487 A29 2.02963 0.00000 0.00001 0.00000 0.00001 2.02964 A30 1.92088 -0.00000 -0.00001 -0.00000 -0.00001 1.92087 A31 1.93095 -0.00000 -0.00000 -0.00001 -0.00001 1.93094 A32 1.92113 -0.00000 0.00001 -0.00000 0.00001 1.92114 A33 1.90059 0.00000 -0.00000 0.00000 -0.00000 1.90058 A34 1.89726 0.00000 0.00000 0.00001 0.00001 1.89727 A35 1.89239 0.00000 -0.00000 0.00000 0.00000 1.89239 A36 1.98244 -0.00000 0.00000 -0.00000 -0.00000 1.98244 A37 2.11052 0.00000 -0.00002 0.00001 -0.00001 2.11051 A38 2.18999 -0.00000 0.00002 -0.00001 0.00001 2.18999 A39 2.08238 0.00000 0.00000 0.00000 0.00001 2.08239 A40 2.04241 0.00000 0.00000 0.00000 0.00001 2.04241 A41 2.15840 -0.00000 -0.00001 -0.00001 -0.00001 2.15838 A42 2.13368 -0.00000 -0.00000 0.00000 -0.00000 2.13367 A43 2.05333 -0.00000 -0.00000 -0.00000 -0.00001 2.05333 A44 2.09614 0.00000 0.00001 0.00000 0.00001 2.09615 A45 2.00023 0.00000 -0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 -0.00001 0.00000 -0.00001 2.07494 A47 2.20800 -0.00000 0.00001 -0.00001 0.00000 2.20800 A48 2.04914 0.00000 -0.00000 0.00000 -0.00000 2.04914 A49 2.11129 0.00000 -0.00001 0.00001 -0.00000 2.11129 A50 2.12275 -0.00000 0.00001 -0.00001 0.00000 2.12275 A51 2.06774 -0.00000 -0.00000 -0.00000 -0.00001 2.06773 A52 2.12243 0.00000 -0.00000 0.00000 -0.00000 2.12243 A53 2.09302 0.00000 0.00001 0.00000 0.00001 2.09302 A54 1.92827 -0.00000 -0.00000 -0.00001 -0.00001 1.92826 A55 2.14377 0.00000 0.00002 0.00001 0.00004 2.14381 A56 2.21112 -0.00000 -0.00002 -0.00001 -0.00003 2.21109 A57 1.92254 -0.00000 -0.00000 -0.00001 -0.00001 1.92252 A58 2.10812 0.00000 0.00000 0.00001 0.00001 2.10813 A59 2.25251 0.00000 0.00000 0.00000 0.00001 2.25252 A60 2.06950 -0.00000 -0.00000 -0.00001 -0.00001 2.06949 A61 2.08591 0.00000 -0.00000 0.00001 0.00000 2.08592 A62 2.12777 0.00000 0.00001 0.00000 0.00001 2.12778 A63 2.12663 -0.00000 0.00001 -0.00000 0.00001 2.12664 A64 2.08321 0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 -0.00001 0.00000 -0.00001 2.07334 A66 2.00376 -0.00000 -0.00001 -0.00000 -0.00001 2.00375 A67 2.12262 -0.00000 0.00001 -0.00001 0.00000 2.12262 A68 2.15679 0.00000 -0.00000 0.00001 0.00001 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10024 -0.00000 0.00001 -0.00000 0.00001 2.10024 A71 2.07356 0.00000 -0.00001 0.00000 -0.00001 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10293 0.00000 -0.00001 0.00000 -0.00000 2.10293 A75 2.09170 0.00000 0.00001 -0.00000 0.00001 2.09171 A76 2.10077 0.00000 -0.00001 0.00000 -0.00000 2.10077 A77 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A78 2.09208 0.00000 0.00001 0.00000 0.00001 2.09209 A79 2.10067 -0.00000 -0.00001 -0.00000 -0.00001 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 -0.00000 -0.00001 -0.00000 -0.00001 2.09108 A82 2.09463 0.00000 0.00001 -0.00000 0.00001 2.09464 A83 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00001 3.14062 A85 3.14118 -0.00000 -0.00002 0.00003 0.00001 3.14119 D1 0.00642 0.00000 -0.00004 0.00009 0.00005 0.00647 D2 3.12604 0.00000 -0.00003 0.00005 0.00002 3.12607 D3 -0.00456 -0.00000 0.00005 -0.00011 -0.00005 -0.00461 D4 3.13251 -0.00000 0.00006 -0.00003 0.00003 3.13254 D5 -2.79602 -0.00000 0.00017 -0.00013 0.00005 -2.79597 D6 -0.71602 -0.00000 0.00019 -0.00014 0.00005 -0.71597 D7 1.40711 -0.00000 0.00015 -0.00012 0.00003 1.40714 D8 3.10216 -0.00000 -0.00009 -0.00004 -0.00013 3.10203 D9 0.00165 -0.00000 -0.00001 0.00002 0.00001 0.00166 D10 -0.99419 -0.00000 -0.00008 0.00002 -0.00006 -0.99425 D11 1.08939 0.00000 -0.00008 0.00003 -0.00005 1.08934 D12 -3.13118 0.00000 -0.00008 0.00002 -0.00006 -3.13124 D13 2.09655 -0.00000 -0.00017 -0.00006 -0.00023 2.09632 D14 -2.10306 -0.00000 -0.00018 -0.00004 -0.00022 -2.10328 D15 -0.04045 -0.00000 -0.00017 -0.00005 -0.00022 -0.04067 D16 -0.00695 -0.00000 0.00003 -0.00006 -0.00003 -0.00698 D17 3.14133 0.00000 0.00002 0.00002 0.00005 3.14138 D18 -3.10191 0.00000 0.00012 0.00000 0.00012 -3.10178 D19 0.04638 0.00000 0.00011 0.00009 0.00020 0.04658 D20 -0.00634 -0.00000 0.00001 -0.00004 -0.00003 -0.00638 D21 -3.12479 -0.00000 0.00001 -0.00001 -0.00000 -3.12480 D22 0.00275 -0.00000 0.00003 -0.00004 -0.00001 0.00274 D23 -3.13381 -0.00000 -0.00002 0.00000 -0.00002 -3.13383 D24 0.00417 0.00000 -0.00001 0.00003 0.00002 0.00419 D25 3.14046 -0.00000 0.00001 -0.00002 -0.00002 3.14045 D26 0.00879 0.00000 -0.00003 0.00007 0.00004 0.00883 D27 -3.13981 -0.00000 -0.00003 -0.00002 -0.00004 -3.13985 D28 -0.00818 -0.00000 0.00003 -0.00006 -0.00004 -0.00822 D29 3.13883 -0.00000 0.00001 -0.00001 0.00000 3.13883 D30 -0.90734 -0.00000 0.00008 -0.00002 0.00005 -0.90728 D31 1.25609 0.00000 0.00009 -0.00003 0.00007 1.25616 D32 -2.97754 -0.00000 0.00008 -0.00002 0.00006 -2.97748 D33 -2.97798 -0.00000 0.00007 -0.00001 0.00006 -2.97792 D34 -0.81455 -0.00000 0.00009 -0.00001 0.00008 -0.81448 D35 1.23500 -0.00000 0.00008 -0.00001 0.00007 1.23507 D36 1.18913 0.00000 0.00008 -0.00003 0.00004 1.18918 D37 -2.93062 0.00000 0.00010 -0.00004 0.00006 -2.93057 D38 -0.88107 -0.00000 0.00009 -0.00004 0.00005 -0.88102 D39 1.17199 0.00000 -0.00004 0.00004 0.00000 1.17199 D40 -0.91233 0.00000 -0.00002 0.00001 -0.00000 -0.91233 D41 -3.01306 0.00000 -0.00003 0.00003 -0.00000 -3.01307 D42 -3.06002 -0.00000 -0.00002 0.00001 -0.00001 -3.06003 D43 1.13885 -0.00000 -0.00000 -0.00001 -0.00002 1.13883 D44 -0.96188 -0.00000 -0.00002 0.00000 -0.00002 -0.96190 D45 -0.95528 0.00000 -0.00001 0.00003 0.00002 -0.95525 D46 -3.03959 0.00000 0.00001 0.00001 0.00002 -3.03957 D47 1.14286 0.00000 -0.00000 0.00002 0.00002 1.14288 D48 -3.08558 0.00000 -0.00002 0.00003 0.00001 -3.08556 D49 0.06260 -0.00000 -0.00005 0.00003 -0.00002 0.06258 D50 1.13774 0.00000 -0.00003 0.00006 0.00002 1.13776 D51 -1.99727 0.00000 -0.00007 0.00005 -0.00001 -1.99728 D52 -0.97463 0.00000 -0.00005 0.00004 -0.00000 -0.97463 D53 2.17355 0.00000 -0.00008 0.00004 -0.00004 2.17351 D54 1.12453 0.00000 -0.00001 0.00005 0.00004 1.12457 D55 -0.97667 0.00000 -0.00000 0.00006 0.00005 -0.97662 D56 -3.06784 0.00000 -0.00001 0.00006 0.00005 -3.06779 D57 -1.06638 -0.00000 -0.00003 0.00005 0.00002 -1.06635 D58 3.11560 -0.00000 -0.00002 0.00005 0.00004 3.11564 D59 1.02444 0.00000 -0.00002 0.00006 0.00003 1.02447 D60 -3.11788 0.00000 0.00000 0.00005 0.00005 -3.11783 D61 1.06410 0.00000 0.00001 0.00005 0.00007 1.06416 D62 -1.02706 0.00000 0.00001 0.00006 0.00006 -1.02700 D63 1.93053 0.00000 0.00014 -0.00001 0.00013 1.93066 D64 -1.23579 0.00000 0.00014 -0.00005 0.00010 -1.23569 D65 -2.17802 0.00000 0.00014 -0.00001 0.00013 -2.17788 D66 0.93885 -0.00000 0.00015 -0.00005 0.00010 0.93895 D67 -0.10801 0.00000 0.00012 -0.00001 0.00011 -0.10790 D68 3.00885 -0.00000 0.00013 -0.00005 0.00008 3.00894 D69 0.00106 0.00000 -0.00002 0.00001 -0.00001 0.00105 D70 -3.14012 -0.00000 -0.00002 -0.00001 -0.00004 -3.14015 D71 3.13633 0.00000 0.00001 0.00002 0.00002 3.13636 D72 -0.00485 0.00000 0.00001 -0.00001 0.00000 -0.00485 D73 3.13926 0.00000 0.00002 0.00000 0.00003 3.13929 D74 0.00649 0.00000 0.00003 0.00001 0.00004 0.00652 D75 0.00382 -0.00000 -0.00001 -0.00000 -0.00001 0.00382 D76 -3.12895 0.00000 -0.00000 0.00000 -0.00000 -3.12895 D77 -3.13897 -0.00000 -0.00001 -0.00001 -0.00002 -3.13899 D78 0.00282 -0.00000 -0.00001 -0.00001 -0.00002 0.00280 D79 0.00222 0.00000 -0.00001 0.00001 0.00000 0.00222 D80 -3.13917 0.00000 -0.00001 0.00001 0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D82 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D83 3.13226 -0.00000 -0.00000 0.00000 0.00000 3.13226 D84 -0.00860 -0.00000 -0.00000 -0.00000 -0.00001 -0.00861 D85 0.00213 0.00000 -0.00006 0.00011 0.00005 0.00217 D86 -3.13446 0.00000 -0.00006 0.00002 -0.00004 -3.13450 D87 3.13824 0.00000 -0.00000 0.00006 0.00006 3.13830 D88 0.00165 -0.00000 -0.00001 -0.00003 -0.00003 0.00162 D89 -3.03717 -0.00000 -0.00041 -0.00010 -0.00051 -3.03768 D90 0.10519 -0.00000 -0.00041 -0.00009 -0.00050 0.10469 D91 0.11011 -0.00000 -0.00047 -0.00005 -0.00052 0.10959 D92 -3.03072 -0.00000 -0.00047 -0.00004 -0.00051 -3.03123 D93 3.14148 0.00000 0.00000 0.00001 0.00001 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00031 D96 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D97 3.14082 -0.00000 -0.00000 -0.00001 -0.00001 3.14080 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00001 -0.00001 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00001 3.13831 D101 -3.13590 -0.00000 -0.00002 0.00000 -0.00002 -3.13592 D102 0.01407 -0.00000 -0.00005 -0.00000 -0.00006 0.01402 D103 0.00493 -0.00000 -0.00003 -0.00001 -0.00003 0.00490 D104 -3.12828 -0.00000 -0.00005 -0.00001 -0.00007 -3.12835 D105 3.13679 0.00000 0.00002 -0.00000 0.00002 3.13681 D106 -0.00280 0.00000 0.00002 -0.00000 0.00002 -0.00278 D107 -0.00406 0.00000 0.00002 0.00001 0.00003 -0.00403 D108 3.13954 0.00000 0.00002 0.00001 0.00003 3.13957 D109 -0.00245 0.00000 0.00001 0.00000 0.00002 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13089 0.00000 0.00004 0.00001 0.00005 3.13094 D112 -0.00677 0.00000 0.00002 0.00001 0.00003 -0.00674 D113 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D114 -3.13969 -0.00000 -0.00001 -0.00000 -0.00001 -3.13970 D115 3.14028 -0.00000 -0.00001 -0.00000 -0.00001 3.14027 D116 -0.00013 -0.00000 -0.00001 -0.00000 -0.00001 -0.00014 D117 -0.00097 0.00000 0.00000 0.00000 0.00001 -0.00096 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00001 -3.14094 D119 3.13671 0.00000 0.00002 0.00001 0.00003 3.13673 D120 -0.00325 0.00000 0.00001 0.00000 0.00001 -0.00324 D121 0.00183 -0.00000 -0.00001 -0.00000 -0.00001 0.00182 D122 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14094 -0.00000 -0.00001 -0.00000 -0.00001 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001733 0.000006 NO RMS Displacement 0.000275 0.000004 NO Predicted change in Energy=-3.676756D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.721507 2.571797 2 9 0 -3.563266 -1.081625 1.750301 3 9 0 -7.003269 -1.086572 -1.416247 4 8 0 -0.861177 0.262750 -1.266551 5 7 0 -2.108622 2.032569 0.713023 6 7 0 1.543323 -1.030841 0.240122 7 7 0 -1.804372 2.730318 -0.400799 8 7 0 -3.487375 3.732184 0.714255 9 7 0 8.626254 0.977123 -1.667138 10 6 0 -1.548794 -0.219309 -0.143143 11 6 0 -0.888437 -1.574080 0.260470 12 6 0 -1.411838 0.799666 1.011002 13 6 0 -3.027617 -0.455870 -0.472360 14 6 0 -0.802005 -2.523062 -0.935940 15 6 0 0.473164 -1.397175 0.874655 16 6 0 -3.961905 -0.872533 0.475566 17 6 0 -3.506132 -0.265311 -1.770030 18 6 0 2.642861 -0.977319 1.065359 19 6 0 -5.298966 -1.091133 0.190796 20 6 0 -4.839488 -0.472372 -2.107272 21 6 0 -3.114749 2.640657 1.360135 22 6 0 2.394421 -1.319211 2.371422 23 6 0 -5.715937 -0.882103 -1.115126 24 6 0 3.935962 -0.568120 0.499460 25 6 0 -2.660903 3.737703 -0.355768 26 6 0 5.118825 -0.609349 1.251183 27 6 0 3.994933 -0.122257 -0.828256 28 6 0 6.325048 -0.212637 0.699414 29 6 0 5.196784 0.276079 -1.390624 30 6 0 6.371400 0.234329 -0.628497 31 6 0 7.614660 0.643901 -1.201889 32 1 0 -1.536585 -2.017287 1.023417 33 1 0 -0.351168 1.024698 1.150357 34 1 0 -1.821742 0.405592 1.941080 35 1 0 -0.139765 -2.106982 -1.696434 36 1 0 -1.790543 -2.680345 -1.375052 37 1 0 -0.406751 -3.491580 -0.618794 38 1 0 -1.041805 1.220263 -1.327745 39 1 0 -2.795878 0.047035 -2.527360 40 1 0 -5.987945 -1.412762 0.962514 41 1 0 -5.199755 -0.321591 -3.118556 42 1 0 -3.531243 2.262554 2.283546 43 1 0 3.077020 -1.351517 3.208483 44 1 0 -2.680077 4.500167 -1.122254 45 1 0 5.104033 -0.961850 2.277403 46 1 0 3.079438 -0.092879 -1.408617 47 1 0 7.235632 -0.249107 1.287866 48 1 0 5.233446 0.621513 -2.418397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429893 0.000000 3 F 8.735252 4.675540 0.000000 4 O 4.608902 4.267321 6.290340 0.000000 5 N 5.067252 3.590285 6.182265 2.933785 0.000000 6 N 2.560281 5.325456 8.705798 3.118503 4.790075 7 N 5.928038 4.717187 6.529037 2.779935 1.349081 8 N 7.147383 4.924623 6.334110 4.780950 2.188527 9 N 9.349048 12.825823 15.767174 9.522717 11.046117 10 C 3.857141 2.896001 5.667825 1.402584 2.473335 11 C 2.832654 3.101100 6.359263 2.388823 3.834263 12 C 3.665185 2.952027 6.380716 2.403904 1.447187 13 C 5.008246 2.370382 4.134552 2.416737 2.905515 14 C 3.915637 4.113173 6.383563 2.805985 5.017978 15 C 1.748720 4.142354 7.825712 3.020030 4.295916 16 C 5.219808 1.351881 3.588129 3.733410 3.454079 17 C 6.246828 3.614189 3.609654 2.743743 3.660442 18 C 2.536638 6.244681 9.960830 4.387922 5.635616 19 C 6.524254 2.333410 2.342489 4.863212 4.495391 20 C 7.390036 4.108625 2.353021 4.132090 4.656867 21 C 5.947688 3.769454 6.059796 4.199109 1.341946 22 C 1.711965 5.994687 10.134946 5.131896 5.853385 23 C 7.483946 3.589494 1.337799 4.990222 4.984994 24 C 3.977821 7.620152 11.117801 5.178965 6.583783 25 C 7.068012 5.336264 6.576807 4.017940 2.086818 26 C 4.704584 8.709241 12.421276 6.546752 7.713971 27 C 4.969533 8.043365 11.056043 4.891026 6.653736 28 C 6.078430 9.981896 13.523454 7.465443 8.727423 29 C 6.287428 9.404640 12.275943 6.059246 7.802535 30 C 6.763997 10.299903 13.462804 7.260722 8.771780 31 C 8.189163 11.689264 14.721560 8.484649 10.006872 32 H 2.771139 2.347607 6.058286 3.301318 4.101818 33 H 3.279977 3.887686 7.436085 2.584979 2.072610 34 H 3.390827 2.298069 6.351884 3.351415 2.058514 35 H 4.375475 4.965048 6.944597 2.514132 5.178587 36 H 4.786784 3.932720 5.451085 3.088252 5.164571 37 H 3.825417 4.624293 7.066403 3.836806 5.931807 38 H 5.200403 4.596828 6.392838 0.976322 2.441859 39 H 6.453625 4.490116 4.496863 2.319318 3.861961 40 H 6.927051 2.570861 2.606873 5.836079 5.194391 41 H 8.345676 5.192448 2.595326 4.753382 5.456938 42 H 5.849849 3.386578 6.079480 4.871515 2.131498 43 H 2.447904 6.803862 11.093717 6.175855 6.676096 44 H 8.004330 6.339401 7.070225 4.613559 3.127913 45 H 4.436969 8.684139 12.658806 7.045778 7.964686 46 H 4.894629 7.421718 10.131558 3.959179 5.994569 47 H 6.780646 10.840809 14.517571 8.505607 9.635952 48 H 7.110579 9.882351 12.395929 6.212881 8.105728 6 7 8 9 10 6 N 0.000000 7 N 5.075841 0.000000 8 N 6.944000 2.253793 0.000000 9 N 7.605095 10.652476 12.649166 0.000000 10 C 3.219731 2.971869 4.484142 10.357876 0.000000 11 C 2.491782 4.450174 5.925946 10.037611 1.560250 12 C 3.560617 2.423774 3.604938 10.390727 1.545677 13 C 4.661729 3.413685 4.377126 11.802274 1.533383 14 C 3.018346 5.374860 7.004460 10.083552 2.548234 15 C 1.296948 4.883661 6.482432 8.864021 2.551783 16 C 5.512534 4.289930 4.635252 12.902486 2.575385 17 C 5.488511 3.707368 4.706589 12.196271 2.545594 18 C 1.375814 5.972777 7.738378 6.862024 4.427757 19 C 6.842733 5.212069 5.178828 14.200048 3.864633 20 C 6.823666 4.730877 5.240945 13.550681 3.840639 21 C 6.035890 2.196820 1.321909 12.238582 3.590469 22 C 2.312998 6.458618 7.928324 7.772957 4.804348 23 C 7.386182 5.372169 5.441026 14.472729 4.330027 24 C 2.450732 6.681436 8.581648 5.392658 5.533277 25 C 6.385109 1.323064 1.352049 11.693606 4.115816 26 C 3.739534 7.862129 9.654216 4.830687 6.823007 27 C 2.824420 6.477024 8.556926 4.833373 5.586744 28 C 4.872914 8.715441 10.575702 3.508796 7.918796 29 C 4.208937 7.484599 9.580699 3.511294 6.877822 30 C 5.066111 8.551318 10.546726 2.591309 7.948008 31 C 6.461059 9.680549 11.681793 1.162246 9.264715 32 H 3.327531 4.963855 6.079274 10.931097 2.143300 33 H 2.939875 2.725257 4.166109 9.409285 2.157545 34 H 4.034880 3.299856 3.917352 11.068265 2.192941 35 H 2.782286 5.277221 7.149390 9.292774 2.821592 36 H 4.055159 5.497694 6.954493 11.044095 2.762742 37 H 3.255114 6.380665 7.965553 10.132300 3.498323 38 H 3.769425 1.928990 4.057132 9.677069 1.932017 39 H 5.258273 3.564456 4.956465 11.492177 2.703821 40 H 7.575468 6.043676 5.725814 15.039994 4.727882 41 H 7.566562 5.313095 5.835732 13.962514 4.710952 42 H 6.385394 3.225925 2.150445 12.847761 3.997320 43 H 3.356520 7.315482 8.669284 7.745207 5.823525 44 H 7.091208 2.102314 2.148091 11.855035 4.950951 45 H 4.102917 8.278341 9.914116 5.632500 7.118323 46 H 2.440853 5.730422 7.890547 5.654989 4.799785 47 H 5.840484 9.666965 11.452624 3.488483 8.900270 48 H 4.838905 7.618965 9.774584 3.493136 7.202953 11 12 13 14 15 11 C 0.000000 12 C 2.543996 0.000000 13 C 2.522603 2.527345 0.000000 14 C 1.529521 3.899102 3.072708 0.000000 15 C 1.504153 2.897919 3.867295 2.484338 0.000000 16 C 3.159848 3.096091 1.394655 3.834261 4.483788 17 C 3.562041 3.640656 1.396151 3.620145 4.910222 18 C 3.670700 4.427326 5.898374 4.273362 2.218160 19 C 4.437439 4.399730 2.449972 4.852073 5.820551 20 C 4.736113 4.805256 2.440509 4.677458 6.162095 21 C 4.891803 2.532005 3.599182 6.106123 5.423366 22 C 3.911295 4.563769 6.183118 4.754476 2.436722 23 C 5.067135 5.086653 2.796764 5.183780 6.521465 24 C 4.933953 5.543598 7.031960 5.322641 3.580373 25 C 5.633509 3.472792 4.211191 6.556621 6.140301 26 C 6.164366 6.685250 8.328186 6.595608 4.727008 27 C 5.209646 5.784979 7.039472 5.365266 4.114387 28 C 7.353948 7.809049 9.428921 7.668594 5.973138 29 C 6.571082 7.050946 8.307812 6.635315 5.499441 30 C 7.534310 7.974105 9.425618 7.691259 6.301623 31 C 8.908455 9.295096 10.723794 8.996701 7.712262 32 H 1.094814 2.819741 2.626508 2.152788 2.108498 33 H 2.798964 1.093197 3.462466 4.140349 2.573131 34 H 2.759458 1.090120 2.832127 4.230144 3.107060 35 H 2.161936 4.170969 3.544604 1.090888 2.736788 36 H 2.170841 4.236407 2.700647 1.093052 3.439779 37 H 2.163778 4.699067 4.013218 1.093085 2.718672 38 H 3.217810 2.404904 2.735792 3.771406 3.741214 39 H 3.746777 3.873244 2.128295 3.621263 4.934175 40 H 5.150133 5.083103 3.426083 5.633015 6.461725 41 H 5.619076 5.714786 3.426160 5.380566 7.020302 42 H 5.079076 2.872505 3.903650 6.380905 5.604807 43 H 4.946227 5.441173 7.184524 5.796171 3.496985 44 H 6.482158 4.455661 5.010534 7.272387 6.979199 45 H 6.352365 6.867553 8.598892 6.902481 4.858205 46 H 4.552344 5.179069 6.189060 4.603783 3.702321 47 H 8.295275 8.715235 10.415154 8.644061 6.871664 48 H 7.033804 7.480127 8.555289 6.965106 6.130218 16 17 18 19 20 16 C 0.000000 17 C 2.370474 0.000000 18 C 6.631875 6.808561 0.000000 19 C 1.384418 2.782278 7.990647 0.000000 20 C 2.757051 1.390842 8.142856 2.423861 0.000000 21 C 3.720570 4.289028 6.806374 4.479333 4.968760 22 C 6.648057 7.285523 1.372739 7.999710 8.550162 23 C 2.367915 2.385911 8.639045 1.386719 1.385784 24 C 7.903767 7.786337 1.469624 9.254875 9.154929 25 C 4.861892 4.328818 7.237469 5.529536 5.053585 26 C 9.117593 9.145271 2.510046 10.482696 10.510279 27 C 8.097785 7.561308 2.478912 9.399668 8.933389 28 C 10.310527 10.136717 3.778512 11.668254 11.514851 29 C 9.417195 8.727990 3.758375 10.701913 10.089624 30 C 10.450899 9.955821 4.270742 11.773935 11.330057 31 C 11.795349 11.172353 5.699785 13.103879 12.536808 32 H 2.737294 3.840818 4.307095 3.963146 4.805948 33 H 4.134277 4.488494 3.602708 5.466096 5.744421 34 H 2.891649 4.130329 4.755209 4.170704 5.125111 35 H 4.566202 3.837916 4.080031 5.586675 4.992808 36 H 3.377541 2.988586 5.339567 4.157705 3.835018 37 H 4.549302 4.619559 4.296279 5.509206 5.565999 38 H 4.019790 2.911264 4.912543 5.076608 4.230256 39 H 3.350043 1.084237 6.598243 3.866426 2.150023 40 H 2.152627 3.865596 8.642395 1.083367 3.409820 41 H 3.841032 2.165652 8.913011 3.399095 1.084078 42 H 3.644589 4.777259 7.078158 4.330319 5.335784 43 H 7.566025 8.324862 2.218445 8.906817 9.576076 44 H 5.749958 4.879730 7.944946 6.312315 5.509942 45 H 9.243691 9.539488 2.743475 10.610987 10.878353 46 H 7.330656 6.597734 2.663342 8.587916 7.958738 47 H 11.244257 11.168549 4.655464 12.610659 12.545330 48 H 9.755084 8.808352 4.626440 10.985115 10.136931 21 22 23 24 25 21 C 0.000000 22 C 6.859607 0.000000 23 C 5.030202 8.838834 0.000000 24 C 7.794200 2.538647 9.791049 0.000000 25 C 2.086579 7.652859 5.590391 7.924025 0.000000 26 C 8.852466 3.030053 11.093507 1.402124 9.055569 27 C 7.935385 3.772569 9.744776 1.401821 7.708612 28 C 9.883704 4.412476 12.195329 2.423650 9.872483 29 C 9.068599 4.954914 10.977467 2.423791 8.648527 30 C 9.986596 5.218176 12.148537 2.801351 9.691776 31 C 11.210318 6.623688 13.417937 4.230413 10.764513 32 H 4.929546 4.213934 4.830009 5.685367 6.023799 33 H 3.208226 3.810927 6.127728 4.619548 3.868293 34 H 2.646674 4.575606 5.115008 6.014777 4.133119 35 H 6.382259 4.856968 5.738636 4.878688 6.504911 36 H 6.127629 5.779504 4.325501 6.384994 6.556509 37 H 6.989546 4.637579 5.936596 5.353155 7.577132 38 H 3.679582 5.651585 5.129587 5.595995 3.147018 39 H 4.684140 7.266628 3.374085 7.406600 4.284280 40 H 4.984332 8.500460 2.161521 9.970545 6.271712 41 H 5.760281 9.423726 2.143444 9.829148 5.527806 42 H 1.081257 6.924612 5.119836 8.182593 3.146353 43 H 7.595516 1.080582 9.809691 2.947931 8.457412 44 H 3.131929 8.474754 6.179428 8.490551 1.081304 45 H 9.020412 2.734693 11.339637 2.163445 9.450589 46 H 7.314791 4.032596 8.835589 2.144818 6.980929 47 H 10.746458 5.075090 13.187805 3.407517 10.795258 48 H 9.383315 5.896510 11.128718 3.407723 8.734175 26 27 28 29 30 26 C 0.000000 27 C 2.413391 0.000000 28 C 1.384486 2.787720 0.000000 29 C 2.787329 1.385415 2.424888 0.000000 30 C 2.411209 2.411359 1.401882 1.400822 0.000000 31 C 3.717174 3.718739 2.451879 2.452965 1.429064 32 H 6.806516 6.133313 8.072609 7.511684 8.386586 33 H 5.709737 4.911111 6.804866 6.147909 6.998709 34 H 7.048229 6.463865 8.264025 7.770246 8.588342 35 H 6.211612 4.667825 7.149996 5.852458 7.001250 36 H 7.676294 6.349372 8.732457 7.587056 8.698849 37 H 6.506617 5.547164 7.603043 6.796366 7.734715 38 H 6.924717 5.236466 7.773872 6.309947 7.511100 39 H 8.794927 7.002194 9.678367 8.076340 9.363746 40 H 11.139530 10.223996 12.374138 11.553683 12.569710 41 H 11.209394 9.477737 12.141246 10.556088 11.849096 42 H 9.172637 8.486104 10.285062 9.675953 10.519317 43 H 2.924176 4.318438 4.259360 5.319234 5.300024 44 H 9.620978 8.124592 10.325757 8.942029 10.018503 45 H 1.085174 3.402960 2.131254 3.872401 3.388409 46 H 3.391220 1.084349 3.871966 2.149327 3.398921 47 H 2.147554 3.872492 1.084790 3.406909 2.157093 48 H 3.872205 2.148408 3.407073 1.084890 2.156060 31 32 33 34 35 31 C 0.000000 32 H 9.786685 0.000000 33 H 8.314594 3.267262 0.000000 34 H 9.948905 2.606485 1.780764 0.000000 35 H 8.242757 3.058879 4.237491 4.730072 0.000000 36 H 9.976895 2.501358 4.709228 4.529979 1.776822 37 H 9.043519 2.479299 4.850747 4.872690 1.774740 38 H 8.676544 4.031688 2.579964 3.457920 3.467011 39 H 10.511537 4.295959 4.523055 4.587424 3.519256 40 H 13.926426 4.492634 6.144082 4.649866 6.461668 41 H 12.992883 5.783610 6.598856 6.126964 5.550996 42 H 11.789802 4.887087 3.595731 2.547152 6.814338 43 H 6.635001 5.148118 4.651318 5.356455 5.914106 44 H 10.993577 6.956198 4.761036 5.185200 7.101921 45 H 4.581173 6.839901 5.914036 7.067487 6.678333 46 H 4.599328 5.561098 4.423391 5.957391 3.808244 47 H 2.672078 8.952552 7.694220 9.104468 8.170326 48 H 2.674055 8.040067 6.639764 8.296224 6.069375 36 37 38 39 40 36 H 0.000000 37 H 1.773388 0.000000 38 H 3.972102 4.807013 0.000000 39 H 3.126839 4.676788 2.427408 0.000000 40 H 4.968819 6.162122 6.053297 4.949699 0.000000 41 H 4.497362 6.266621 4.782559 2.502804 4.297328 42 H 6.391215 7.162129 4.508336 5.347345 4.613941 43 H 6.816725 5.600409 6.645009 8.327471 9.339257 44 H 7.239816 8.324032 3.672047 4.670986 7.088793 45 H 7.989294 6.719839 7.451848 9.301192 11.178740 46 H 5.514782 4.932393 4.326144 5.982516 9.464765 47 H 9.719767 8.517922 8.804341 10.736612 13.278664 48 H 7.831172 7.208878 6.397405 8.050586 11.894891 41 42 43 44 45 41 H 0.000000 42 H 6.216465 0.000000 43 H 10.468867 7.588555 0.000000 44 H 5.795115 4.163036 9.281253 0.000000 45 H 11.648792 9.217636 2.264405 10.098696 0.000000 46 H 8.457023 7.929769 4.785581 7.372251 4.294280 47 H 13.193205 11.100694 4.711489 11.255468 2.455789 48 H 10.499112 10.080726 6.340725 8.907737 4.957249 46 47 48 46 H 0.000000 47 H 4.956750 0.000000 48 H 2.483900 4.301524 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757742 0.0627473 0.0597820 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6955674957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000003 -0.000017 0.000012 Rot= 1.000000 -0.000013 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2345 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001477 0.000002627 -0.000001897 2 9 0.000000483 -0.000000643 -0.000002271 3 9 0.000003821 0.000000491 0.000001555 4 8 0.000005351 0.000001434 -0.000000196 5 7 0.000007818 -0.000000616 0.000001936 6 7 0.000003152 0.000002235 -0.000003913 7 7 0.000001524 -0.000003073 -0.000002501 8 7 -0.000003808 -0.000000908 0.000001651 9 7 0.000002263 0.000002740 -0.000000941 10 6 -0.000002821 0.000000690 -0.000000046 11 6 -0.000001152 -0.000002380 -0.000000860 12 6 -0.000002206 0.000001172 0.000003691 13 6 0.000000772 0.000000624 -0.000003480 14 6 0.000000847 -0.000001768 -0.000004251 15 6 -0.000001164 -0.000005055 0.000006132 16 6 -0.000006287 -0.000002277 0.000004061 17 6 -0.000000137 0.000000136 -0.000000039 18 6 -0.000005026 0.000000356 -0.000001430 19 6 0.000008597 -0.000000160 0.000005785 20 6 -0.000000973 0.000000691 0.000001475 21 6 -0.000003808 -0.000000460 0.000000463 22 6 0.000003328 -0.000003849 -0.000000665 23 6 -0.000005745 0.000001244 -0.000007767 24 6 0.000001701 0.000000571 0.000001606 25 6 -0.000001568 0.000000837 0.000009058 26 6 0.000002096 -0.000000964 0.000001834 27 6 0.000000711 0.000002506 -0.000007236 28 6 0.000000482 -0.000001525 0.000004248 29 6 -0.000002100 0.000000641 -0.000000241 30 6 0.000001803 0.000002826 -0.000003804 31 6 -0.000005747 -0.000001965 0.000002690 32 1 0.000000573 0.000000770 -0.000001500 33 1 -0.000000248 -0.000001668 -0.000000274 34 1 0.000000491 -0.000000420 -0.000000131 35 1 0.000000106 0.000001120 -0.000000896 36 1 0.000000776 0.000001316 -0.000000580 37 1 -0.000000821 0.000001360 -0.000001021 38 1 -0.000002374 0.000001082 -0.000000252 39 1 -0.000000020 0.000001050 0.000000531 40 1 -0.000001558 -0.000001136 -0.000000953 41 1 -0.000000622 0.000001413 -0.000000548 42 1 0.000001164 -0.000000154 0.000001386 43 1 0.000000554 -0.000002346 -0.000000909 44 1 0.000000643 -0.000000552 0.000002316 45 1 0.000000056 -0.000000433 -0.000001639 46 1 0.000000916 0.000000921 0.000000846 47 1 0.000000225 -0.000000270 -0.000000418 48 1 -0.000000587 0.000001769 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009058 RMS 0.000002626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005446 RMS 0.000001302 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.12D-09 DEPred=-3.68D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.21D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00102 0.00286 0.00366 0.00500 0.00698 Eigenvalues --- 0.00784 0.00963 0.01299 0.01363 0.01505 Eigenvalues --- 0.01800 0.01853 0.01997 0.02057 0.02073 Eigenvalues --- 0.02135 0.02142 0.02168 0.02179 0.02182 Eigenvalues --- 0.02185 0.02189 0.02211 0.02216 0.02235 Eigenvalues --- 0.02239 0.02254 0.02270 0.02278 0.02289 Eigenvalues --- 0.02430 0.02468 0.02519 0.02701 0.02928 Eigenvalues --- 0.03885 0.04847 0.04944 0.05440 0.05615 Eigenvalues --- 0.05640 0.05711 0.05992 0.06257 0.06539 Eigenvalues --- 0.06796 0.08212 0.08381 0.09388 0.12801 Eigenvalues --- 0.14756 0.15487 0.15960 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16069 0.16121 0.16324 0.16708 0.17088 Eigenvalues --- 0.17931 0.19002 0.20581 0.21990 0.22279 Eigenvalues --- 0.22701 0.22900 0.23479 0.24000 0.24299 Eigenvalues --- 0.24561 0.24670 0.24871 0.24985 0.25013 Eigenvalues --- 0.25188 0.25617 0.25857 0.26128 0.27155 Eigenvalues --- 0.27545 0.28026 0.28890 0.29608 0.31013 Eigenvalues --- 0.32052 0.33163 0.33624 0.34445 0.34486 Eigenvalues --- 0.34497 0.34599 0.34772 0.35231 0.35299 Eigenvalues --- 0.35402 0.35407 0.35473 0.35505 0.35519 Eigenvalues --- 0.35585 0.35652 0.35830 0.35920 0.36025 Eigenvalues --- 0.36954 0.41599 0.41793 0.42407 0.42854 Eigenvalues --- 0.43144 0.44064 0.44948 0.45500 0.46451 Eigenvalues --- 0.46766 0.47216 0.47587 0.47626 0.48000 Eigenvalues --- 0.48519 0.48864 0.49255 0.51568 0.52881 Eigenvalues --- 0.53597 0.54089 0.56315 0.57768 0.62140 Eigenvalues --- 0.63627 0.68458 1.27649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.34170998D-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: 1.48526 -0.48526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015905 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30460 -0.00000 -0.00002 -0.00000 -0.00002 3.30458 R2 3.23515 0.00000 0.00000 0.00000 0.00001 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00001 2.55468 R4 2.52807 -0.00000 0.00001 -0.00000 0.00000 2.52807 R5 2.65050 0.00000 0.00001 0.00001 0.00001 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54939 -0.00000 0.00001 -0.00000 0.00001 2.54940 R8 2.73479 -0.00000 0.00000 -0.00001 -0.00000 2.73478 R9 2.53591 0.00000 -0.00000 0.00000 -0.00000 2.53591 R10 2.45088 0.00000 0.00000 0.00000 0.00001 2.45088 R11 2.59991 -0.00000 -0.00001 -0.00000 -0.00001 2.59990 R12 2.50023 0.00000 0.00000 0.00000 0.00000 2.50023 R13 2.49805 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 -0.00001 0.00000 -0.00001 2.55500 R15 2.19633 0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94844 0.00000 -0.00001 0.00000 -0.00001 2.94844 R17 2.92091 0.00000 0.00000 0.00000 0.00000 2.92091 R18 2.89767 0.00000 0.00000 0.00000 0.00001 2.89768 R19 2.89038 0.00000 0.00000 0.00000 0.00001 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00001 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06003 -0.00000 0.00000 -0.00000 0.00000 2.06003 R24 2.63552 0.00000 0.00001 0.00000 0.00001 2.63553 R25 2.63834 0.00000 -0.00001 0.00000 -0.00001 2.63834 R26 2.06148 0.00000 -0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61617 -0.00000 -0.00000 -0.00001 -0.00001 2.61616 R30 2.62831 0.00000 0.00001 0.00000 0.00001 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77719 0.00000 0.00000 0.00000 0.00001 2.77719 R34 2.62052 0.00001 0.00000 0.00001 0.00001 2.62053 R35 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00001 -0.00000 -0.00001 2.61874 R37 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R41 2.64906 0.00000 -0.00000 0.00001 0.00000 2.64906 R42 2.04337 -0.00000 0.00000 -0.00000 0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00001 2.61629 R44 2.05068 -0.00000 0.00000 -0.00000 0.00000 2.05068 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64917 0.00000 0.00000 0.00000 0.00001 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64717 0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70054 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00001 0.00000 0.00001 1.56225 A2 1.87190 -0.00000 -0.00000 -0.00000 -0.00001 1.87189 A3 2.09674 0.00000 -0.00000 0.00000 -0.00000 2.09674 A4 1.91012 0.00000 -0.00000 0.00001 0.00000 1.91013 A5 2.27541 -0.00000 0.00000 -0.00001 -0.00001 2.27540 A6 1.95732 -0.00000 0.00000 -0.00000 -0.00000 1.95732 A7 1.79230 -0.00000 0.00000 -0.00001 -0.00001 1.79229 A8 1.79030 -0.00000 0.00001 -0.00001 -0.00000 1.79030 A9 1.87353 0.00000 -0.00001 0.00000 -0.00000 1.87353 A10 1.90504 -0.00000 -0.00000 -0.00001 -0.00001 1.90503 A11 1.93250 0.00000 -0.00001 0.00001 0.00001 1.93250 A12 1.91959 -0.00000 0.00001 -0.00001 -0.00000 1.91959 A13 1.90685 -0.00000 0.00001 -0.00001 0.00000 1.90685 A14 1.92567 0.00000 -0.00000 0.00000 -0.00000 1.92567 A15 1.93939 0.00000 -0.00000 0.00000 0.00000 1.93939 A16 1.96777 0.00000 0.00001 -0.00000 0.00001 1.96778 A17 1.85586 -0.00000 0.00001 -0.00001 -0.00000 1.85586 A18 1.91901 -0.00000 0.00000 -0.00000 0.00000 1.91901 A19 1.90433 0.00000 -0.00000 0.00000 -0.00000 1.90433 A20 1.87441 0.00000 -0.00001 0.00000 -0.00001 1.87440 A21 1.94467 -0.00000 0.00001 -0.00001 -0.00000 1.94467 A22 1.89445 0.00000 -0.00000 0.00001 0.00001 1.89445 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00001 1.87821 A24 1.89321 -0.00000 0.00000 -0.00001 -0.00001 1.89320 A25 1.94490 0.00000 -0.00000 0.00001 0.00000 1.94490 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90762 A27 2.14866 -0.00000 -0.00001 -0.00001 -0.00002 2.14864 A28 2.10487 0.00000 0.00000 0.00001 0.00001 2.10488 A29 2.02964 0.00000 0.00000 0.00000 0.00001 2.02965 A30 1.92087 0.00000 -0.00001 0.00000 -0.00000 1.92086 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92114 -0.00000 0.00000 -0.00001 -0.00000 1.92114 A33 1.90058 0.00000 -0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00001 1.89727 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98244 0.00000 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1.92826 A55 2.14381 -0.00000 0.00002 -0.00000 0.00002 2.14383 A56 2.21109 -0.00000 -0.00001 -0.00000 -0.00002 2.21108 A57 1.92252 -0.00000 -0.00001 -0.00000 -0.00001 1.92251 A58 2.10813 0.00000 0.00000 -0.00000 0.00000 2.10813 A59 2.25252 0.00000 0.00000 0.00000 0.00001 2.25253 A60 2.06949 -0.00000 -0.00001 -0.00000 -0.00001 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 0.00000 2.12778 A63 2.12664 -0.00000 0.00000 -0.00001 -0.00000 2.12664 A64 2.08321 0.00000 -0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 -0.00000 0.00000 -0.00000 2.07334 A66 2.00375 0.00000 -0.00001 0.00001 0.00001 2.00376 A67 2.12262 -0.00000 0.00000 -0.00001 -0.00001 2.12261 A68 2.15680 -0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 0.00000 2.10936 A70 2.10024 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 -0.00000 0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 -0.00000 -0.00000 2.10878 A73 2.07148 0.00000 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-0.00000 -0.00001 3.14026 D116 -0.00014 -0.00000 -0.00000 -0.00000 -0.00001 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 0.00000 -0.00000 -3.14094 D119 3.13673 0.00000 0.00001 0.00000 0.00001 3.13675 D120 -0.00324 0.00000 0.00001 0.00000 0.00001 -0.00323 D121 0.00182 0.00000 -0.00001 0.00000 -0.00001 0.00181 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 -0.00000 -0.00000 -0.00001 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000968 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-1.724099D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742524 -1.721499 2.571773 2 9 0 -3.563258 -1.081574 1.750283 3 9 0 -7.003246 -1.086487 -1.416280 4 8 0 -0.861130 0.262832 -1.266511 5 7 0 -2.108674 2.032562 0.713113 6 7 0 1.543340 -1.030788 0.240118 7 7 0 -1.804489 2.730334 -0.400715 8 7 0 -3.487600 3.732034 0.714334 9 7 0 8.626315 0.977002 -1.667169 10 6 0 -1.548776 -0.219267 -0.143130 11 6 0 -0.888419 -1.574043 0.260455 12 6 0 -1.411841 0.799678 1.011046 13 6 0 -3.027596 -0.455823 -0.472377 14 6 0 -0.801996 -2.523010 -0.935973 15 6 0 0.473186 -1.397156 0.874647 16 6 0 -3.961893 -0.872481 0.475550 17 6 0 -3.506099 -0.265257 -1.770046 18 6 0 2.642886 -0.977315 1.065342 19 6 0 -5.298951 -1.091067 0.190769 20 6 0 -4.839457 -0.472306 -2.107298 21 6 0 -3.114885 2.640533 1.360206 22 6 0 2.394467 -1.319298 2.371387 23 6 0 -5.715912 -0.882029 -1.115159 24 6 0 3.935994 -0.568126 0.499443 25 6 0 -2.661098 3.737655 -0.355661 26 6 0 5.118811 -0.609108 1.251253 27 6 0 3.995017 -0.122526 -0.828361 28 6 0 6.325040 -0.212431 0.699480 29 6 0 5.196878 0.275775 -1.390733 30 6 0 6.371448 0.234260 -0.628525 31 6 0 7.614715 0.643798 -1.201922 32 1 0 -1.536563 -2.017262 1.023399 33 1 0 -0.351176 1.024737 1.150392 34 1 0 -1.821724 0.405564 1.941117 35 1 0 -0.139716 -2.106941 -1.696438 36 1 0 -1.790529 -2.680236 -1.375114 37 1 0 -0.406799 -3.491551 -0.618831 38 1 0 -1.041808 1.220339 -1.327705 39 1 0 -2.795833 0.047081 -2.527370 40 1 0 -5.987944 -1.412693 0.962476 41 1 0 -5.199717 -0.321521 -3.118586 42 1 0 -3.531355 2.262403 2.283615 43 1 0 3.077085 -1.351703 3.208428 44 1 0 -2.680328 4.500123 -1.122142 45 1 0 5.103977 -0.961369 2.277555 46 1 0 3.079557 -0.093323 -1.408784 47 1 0 7.235588 -0.248706 1.288000 48 1 0 5.233577 0.621001 -2.418576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429911 0.000000 3 F 8.735259 4.675538 0.000000 4 O 4.608872 4.267314 6.290364 0.000000 5 N 5.067240 3.590178 6.182202 2.933807 0.000000 6 N 2.560274 5.325460 8.705796 3.118471 4.790099 7 N 5.928050 4.717066 6.528903 2.779945 1.349084 8 N 7.147380 4.924402 6.333832 4.780946 2.188525 9 N 9.349048 12.825849 15.767185 9.522720 11.046264 10 C 3.857130 2.895984 5.667824 1.402591 2.473333 11 C 2.832650 3.101109 6.359266 2.388824 3.834257 12 C 3.665172 2.951978 6.380700 2.403904 1.447185 13 C 5.008252 2.370382 4.134547 2.416752 2.905489 14 C 3.915640 4.113183 6.383556 2.806006 5.017981 15 C 1.748708 4.142367 7.825719 3.020019 4.295935 16 C 5.219820 1.351877 3.588126 3.733422 3.454002 17 C 6.246825 3.614188 3.609655 2.743772 3.660444 18 C 2.536635 6.244696 9.960834 4.387896 5.635667 19 C 6.524266 2.333410 2.342488 4.863225 4.495305 20 C 7.390041 4.108628 2.353021 4.132122 4.656851 21 C 5.947673 3.769254 6.059612 4.199108 1.341945 22 C 1.711968 5.994729 10.134971 5.131896 5.853471 23 C 7.483954 3.589497 1.337799 4.990242 4.984936 24 C 3.977822 7.620171 11.117808 5.178946 6.583862 25 C 7.068018 5.336091 6.576588 4.017950 2.086814 26 C 4.704580 8.709224 12.421268 6.546688 7.713920 27 C 4.969541 8.043426 11.056069 4.891078 6.653991 28 C 6.078425 9.981885 13.523446 7.465389 8.727411 29 C 6.287434 9.404699 12.275969 6.059296 7.802792 30 C 6.763999 10.299929 13.462814 7.260719 8.771907 31 C 8.189164 11.689290 14.721569 8.484648 10.007013 32 H 2.771132 2.347630 6.058300 3.301322 4.101788 33 H 3.279987 3.887658 7.436067 2.584951 2.072612 34 H 3.390795 2.298030 6.351890 3.351416 2.058508 35 H 4.375447 4.965068 6.944628 2.514180 5.178632 36 H 4.786799 3.932733 5.451068 3.088240 5.164530 37 H 3.825439 4.624276 7.066355 3.836835 5.931803 38 H 5.200401 4.596795 6.392811 0.976323 2.441895 39 H 6.453611 4.490113 4.496867 2.319351 3.862002 40 H 6.927077 2.570871 2.606862 5.836093 5.194295 41 H 8.345678 5.192452 2.595329 4.753418 5.456938 42 H 5.849833 3.386391 6.079335 4.871527 2.131507 43 H 2.447908 6.803919 11.093752 6.175868 6.676222 44 H 8.004343 6.339222 7.069961 4.613562 3.127908 45 H 4.436962 8.684091 12.658788 7.045678 7.964511 46 H 4.894641 7.421815 10.131602 3.959307 5.994963 47 H 6.780639 10.840777 14.517555 8.505530 9.635866 48 H 7.110587 9.882432 12.395965 6.212970 8.106087 6 7 8 9 10 6 N 0.000000 7 N 5.075891 0.000000 8 N 6.944041 2.253797 0.000000 9 N 7.605097 10.652687 12.649454 0.000000 10 C 3.219724 2.971850 4.484090 10.357907 0.000000 11 C 2.491784 4.450168 5.925892 10.037616 1.560246 12 C 3.560622 2.423773 3.604931 10.390807 1.545679 13 C 4.661726 3.413609 4.376989 11.802295 1.533386 14 C 3.018363 5.374860 7.004395 10.083540 2.548236 15 C 1.296951 4.883700 6.482446 8.864027 2.551787 16 C 5.512538 4.289815 4.635033 12.902512 2.575381 17 C 5.488500 3.707306 4.706466 12.196281 2.545601 18 C 1.375810 5.972866 7.738477 6.862026 4.427761 19 C 6.842734 5.211931 5.178553 14.200066 3.864626 20 C 6.823662 4.730789 5.240763 13.550691 3.840647 21 C 6.035913 2.196826 1.321908 12.238795 3.590428 22 C 2.312999 6.458739 7.928461 7.772957 4.804376 23 C 7.386179 5.372041 5.440771 14.472739 4.330025 24 C 2.450734 6.681561 8.581800 5.392657 5.533290 25 C 6.385163 1.323066 1.352046 11.693885 4.115783 26 C 3.739546 7.862122 9.654227 4.830685 6.822976 27 C 2.824413 6.477342 8.557283 4.833372 5.586819 28 C 4.872922 8.715476 10.575770 3.508796 7.918775 29 C 4.208934 7.484927 9.581085 3.511293 6.877894 30 C 5.066115 8.551504 10.546967 2.591307 7.948034 31 C 6.461061 9.680752 11.682064 1.162246 9.264744 32 H 3.327531 4.963825 6.079183 10.931096 2.143297 33 H 2.939893 2.725273 4.166144 9.409372 2.157542 34 H 4.034868 3.299853 3.917338 11.068324 2.192943 35 H 2.782271 5.277272 7.149390 9.292732 2.821618 36 H 4.055161 5.497628 6.954354 11.044063 2.762715 37 H 3.255179 6.380672 7.965479 10.132331 3.498320 38 H 3.769434 1.929010 4.057146 9.677141 1.932020 39 H 5.258252 3.564446 4.956416 11.492179 2.703829 40 H 7.575479 6.043531 5.725514 15.040021 4.727879 41 H 7.566556 5.313023 5.835574 13.962519 4.710962 42 H 6.385414 3.225935 2.150436 12.847953 3.997299 43 H 3.356520 7.315648 8.669485 7.745210 5.823568 44 H 7.091270 2.102309 2.148090 11.855363 4.950911 45 H 4.102939 8.278207 9.913974 5.632495 7.118255 46 H 2.440836 5.730894 7.891042 5.654987 4.799918 47 H 5.840496 9.666924 11.452604 3.488483 8.900227 48 H 4.838896 7.619411 9.775100 3.493139 7.203056 11 12 13 14 15 11 C 0.000000 12 C 2.543995 0.000000 13 C 2.522606 2.527348 0.000000 14 C 1.529525 3.899108 3.072699 0.000000 15 C 1.504156 2.897932 3.867306 2.484346 0.000000 16 C 3.159858 3.096068 1.394661 3.834266 4.483802 17 C 3.562036 3.640670 1.396147 3.620124 4.910224 18 C 3.670700 4.427354 5.898381 4.273364 2.218159 19 C 4.437445 4.399703 2.449969 4.852073 5.820562 20 C 4.736115 4.805265 2.440508 4.677444 6.162103 21 C 4.891753 2.531998 3.599083 6.106067 5.423370 22 C 3.911300 4.563833 6.183151 4.754464 2.436722 23 C 5.067138 5.086640 2.796759 5.183772 6.521473 24 C 4.933958 5.543642 7.031972 5.322644 3.580378 25 C 5.633483 3.472786 4.211081 6.556596 6.140332 26 C 6.164381 6.685193 8.328166 6.595676 4.727017 27 C 5.209642 5.785153 7.039525 5.365188 4.114392 28 C 7.353959 7.809018 9.428907 7.668645 5.973144 29 C 6.571079 7.051112 8.307863 6.635246 5.499447 30 C 7.534316 7.974176 9.425637 7.691252 6.301630 31 C 8.908459 9.295173 10.723814 8.996689 7.712267 32 H 1.094814 2.819726 2.626522 2.152791 2.108494 33 H 2.798977 1.093197 3.462464 4.140370 2.573164 34 H 2.759443 1.090120 2.832149 4.230134 3.107051 35 H 2.161936 4.170996 3.544625 1.090887 2.736772 36 H 2.170841 4.236385 2.700608 1.093052 3.439784 37 H 2.163779 4.699070 4.013188 1.093084 2.718702 38 H 3.217817 2.404919 2.735774 3.771421 3.741235 39 H 3.746764 3.873270 2.128291 3.621229 4.934168 40 H 5.150148 5.083076 3.426085 5.633024 6.461745 41 H 5.619076 5.714801 3.426159 5.380548 7.020307 42 H 5.079036 2.872514 3.903590 6.380856 5.604811 43 H 4.946231 5.441267 7.184571 5.796145 3.496984 44 H 6.482130 4.455653 5.010408 7.272358 6.979235 45 H 6.352391 6.867403 8.598848 6.902608 4.858219 46 H 4.552332 5.179352 6.189151 4.603627 3.702325 47 H 8.295291 8.715150 10.415122 8.644146 6.871673 48 H 7.033794 7.480362 8.555363 6.964988 6.130220 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631888 6.808558 0.000000 19 C 1.384414 2.782279 7.990656 0.000000 20 C 2.757058 1.390846 8.142858 2.423863 0.000000 21 C 3.720390 4.288956 6.806444 4.479125 4.968652 22 C 6.648094 7.285544 1.372741 7.999741 8.550186 23 C 2.367916 2.385908 8.639048 1.386723 1.385780 24 C 7.903785 7.786337 1.469628 9.254888 9.154934 25 C 4.861721 4.328720 7.237571 5.529323 5.053440 26 C 9.117580 9.145248 2.510050 10.482685 10.510266 27 C 8.097842 7.561341 2.478919 9.399710 8.933419 28 C 10.310519 10.136697 3.778513 11.668245 11.514840 29 C 9.417250 8.728023 3.758380 10.701954 10.089654 30 C 10.450923 9.955828 4.270747 11.773952 11.330066 31 C 11.795375 11.172360 5.699788 13.103896 12.536818 32 H 2.737314 3.840824 4.307091 3.963164 4.805961 33 H 4.134262 4.488494 3.602756 5.466075 5.744419 34 H 2.891645 4.130358 4.755215 4.170699 5.125138 35 H 4.566231 3.837935 4.079995 5.586703 4.992835 36 H 3.377537 2.988523 5.339562 4.157700 3.834972 37 H 4.549275 4.619516 4.296323 5.509168 5.565954 38 H 4.019766 2.911252 4.912568 5.076576 4.230242 39 H 3.350047 1.084237 6.598229 3.866426 2.150028 40 H 2.152628 3.865597 8.642416 1.083368 3.409819 41 H 3.841039 2.165656 8.913009 3.399099 1.084078 42 H 3.644442 4.777225 7.078221 4.330145 5.335718 43 H 7.566075 8.324895 2.218449 8.906861 9.576113 44 H 5.749774 4.879603 7.945063 6.312077 5.509757 45 H 9.243653 9.539447 2.743481 10.610957 10.878328 46 H 7.330745 6.597798 2.663348 8.587983 7.958790 47 H 11.244232 11.168516 4.655466 12.610636 12.545308 48 H 9.755159 8.808404 4.626444 10.985172 10.136974 21 22 23 24 25 21 C 0.000000 22 C 6.859716 0.000000 23 C 5.030031 8.838860 0.000000 24 C 7.794311 2.538649 9.791055 0.000000 25 C 2.086576 7.652993 5.590188 7.924176 0.000000 26 C 8.852445 3.030036 11.093494 1.402125 9.055579 27 C 7.935680 3.772587 9.744806 1.401823 7.708976 28 C 9.883731 4.412463 12.195318 2.423649 9.872546 29 C 9.068910 4.954928 10.977496 2.423791 8.648917 30 C 9.986777 5.218179 12.148546 2.801352 9.692013 31 C 11.210520 6.623689 13.417946 4.230412 10.764777 32 H 4.929461 4.213932 4.830025 5.685367 6.023741 33 H 3.208255 3.811022 6.127712 4.619608 3.868315 34 H 2.646659 4.575647 5.115019 6.014799 4.133106 35 H 6.382257 4.856920 5.738663 4.878653 6.504948 36 H 6.127517 5.779499 4.325478 6.384985 6.556409 37 H 6.989476 4.637583 5.936550 5.353204 7.577107 38 H 3.679601 5.651639 5.129558 5.596033 3.147039 39 H 4.684125 7.266638 3.374084 7.406590 4.284251 40 H 4.984104 8.500504 2.161521 9.970568 6.271481 41 H 5.760196 9.423746 2.143442 9.829148 5.527680 42 H 1.081256 6.924713 5.119708 8.182693 3.146347 43 H 7.595680 1.080581 9.809729 2.947935 8.457603 44 H 3.131927 8.474902 6.179189 8.490725 1.081305 45 H 9.020250 2.734659 11.339612 2.163448 9.450452 46 H 7.315216 4.032624 8.835641 2.144819 6.981445 47 H 10.746404 5.075071 13.187783 3.407517 10.795234 48 H 9.383737 5.896528 11.128760 3.407723 8.734703 26 27 28 29 30 26 C 0.000000 27 C 2.413394 0.000000 28 C 1.384483 2.787721 0.000000 29 C 2.787329 1.385415 2.424889 0.000000 30 C 2.411210 2.411359 1.401886 1.400821 0.000000 31 C 3.717173 3.718738 2.451881 2.452963 1.429062 32 H 6.806528 6.133304 8.072616 7.511676 8.386587 33 H 5.709675 4.911321 6.804834 6.148102 6.998791 34 H 7.048156 6.464005 8.263978 7.770382 8.588392 35 H 6.211642 4.667706 7.150011 5.852352 7.001209 36 H 7.676350 6.349280 8.732494 7.586969 8.698824 37 H 6.506770 5.547091 7.603172 6.796306 7.734752 38 H 6.924675 5.236625 7.773850 6.310101 7.511163 39 H 8.794895 7.002217 9.678338 8.076365 9.363744 40 H 11.139531 10.224047 12.374140 11.553733 12.569738 41 H 11.209381 9.477756 12.141233 10.556108 11.849099 42 H 9.172607 8.486375 10.285076 9.676237 10.519479 43 H 2.924146 4.318466 4.259339 5.319257 5.300030 44 H 9.621010 8.124988 10.325848 8.942462 10.018778 45 H 1.085175 3.402965 2.131249 3.872402 3.388409 46 H 3.391222 1.084348 3.871966 2.149327 3.398920 47 H 2.147553 3.872493 1.084790 3.406909 2.157096 48 H 3.872207 2.148405 3.407077 1.084891 2.156061 31 32 33 34 35 31 C 0.000000 32 H 9.786683 0.000000 33 H 8.314681 3.267266 0.000000 34 H 9.948961 2.606455 1.780767 0.000000 35 H 8.242713 3.058878 4.237519 4.730079 0.000000 36 H 9.976863 2.501379 4.709218 4.529958 1.776822 37 H 9.043549 2.479277 4.850784 4.872664 1.774744 38 H 8.676613 4.031690 2.579960 3.457936 3.467063 39 H 10.511536 4.295955 4.523062 4.587458 3.519264 40 H 13.926453 4.492661 6.144064 4.649859 6.461700 41 H 12.992886 5.783621 6.598858 6.126996 5.551021 42 H 11.789984 4.887010 3.595768 2.547154 6.814338 43 H 6.635005 5.148113 4.651447 5.356528 5.914044 44 H 10.993886 6.956138 4.761057 5.185187 7.101959 45 H 4.581171 6.839926 5.913866 7.067321 6.678419 46 H 4.599325 5.561081 4.423728 5.957624 3.808034 47 H 2.672080 8.952566 7.694127 9.104368 8.170374 48 H 2.674057 8.040051 6.640030 8.296421 6.069220 36 37 38 39 40 36 H 0.000000 37 H 1.773388 0.000000 38 H 3.972066 4.807041 0.000000 39 H 3.126753 4.676743 2.427413 0.000000 40 H 4.968831 6.162091 6.053267 4.949700 0.000000 41 H 4.497309 6.266573 4.782551 2.502810 4.297327 42 H 6.391123 7.162055 4.508367 5.347356 4.613737 43 H 6.816709 5.600385 6.645087 8.327493 9.339313 44 H 7.239702 8.324009 3.672056 4.670931 7.088536 45 H 7.989412 6.720084 7.451740 9.301144 11.178722 46 H 5.514616 4.932206 4.326423 5.982572 9.464839 47 H 9.719840 8.518105 8.804277 10.736571 13.278653 48 H 7.831031 7.208745 6.397630 8.050631 11.894955 41 42 43 44 45 41 H 0.000000 42 H 6.216420 0.000000 43 H 10.468898 7.588710 0.000000 44 H 5.794943 4.163030 9.281461 0.000000 45 H 11.648770 9.217467 2.264327 10.098577 0.000000 46 H 8.457061 7.930159 4.785622 7.372801 4.294284 47 H 13.193184 11.100629 4.711453 11.255468 2.455783 48 H 10.499142 10.081113 6.340757 8.908324 4.957251 46 47 48 46 H 0.000000 47 H 4.956751 0.000000 48 H 2.483896 4.301528 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757808 0.0627464 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979677670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000002 0.000004 0.000001 Rot= 1.000000 -0.000003 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3036 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2425 764. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002287 -0.000005457 0.000001174 2 9 0.000000173 -0.000001518 -0.000000259 3 9 0.000004070 0.000000681 0.000001053 4 8 0.000000836 0.000001110 0.000001528 5 7 0.000004725 -0.000005625 -0.000002867 6 7 0.000001228 -0.000001696 -0.000004631 7 7 0.000003248 0.000001640 0.000006067 8 7 -0.000002314 0.000001695 0.000003885 9 7 0.000002754 0.000002496 -0.000001354 10 6 -0.000001201 0.000003090 -0.000002965 11 6 -0.000000610 -0.000002879 -0.000000450 12 6 -0.000002211 0.000000295 0.000004155 13 6 0.000001716 -0.000000094 0.000002016 14 6 0.000000936 0.000000451 -0.000001684 15 6 -0.000001519 0.000002774 0.000000736 16 6 -0.000003264 -0.000000341 -0.000001339 17 6 -0.000001432 -0.000000216 -0.000001440 18 6 -0.000000500 -0.000002889 -0.000001009 19 6 0.000005687 -0.000000584 0.000003702 20 6 0.000002460 0.000001642 0.000000428 21 6 -0.000001821 0.000003028 0.000002008 22 6 -0.000001018 0.000002464 -0.000000846 23 6 -0.000007138 -0.000000149 -0.000003697 24 6 0.000000100 0.000000236 0.000000729 25 6 -0.000004025 -0.000002301 0.000000727 26 6 0.000000074 -0.000001536 0.000001912 27 6 0.000000892 0.000001765 -0.000003769 28 6 0.000002872 -0.000000208 0.000001496 29 6 -0.000002210 0.000001321 -0.000001672 30 6 0.000000988 0.000001459 -0.000001443 31 6 -0.000005332 -0.000001109 0.000002981 32 1 -0.000000416 0.000000457 -0.000001772 33 1 -0.000000312 -0.000001449 -0.000000067 34 1 0.000001344 -0.000000416 -0.000000159 35 1 0.000000373 0.000000870 -0.000001447 36 1 0.000000757 0.000001010 -0.000000589 37 1 -0.000000113 0.000000982 -0.000001357 38 1 -0.000002131 -0.000000935 0.000000313 39 1 -0.000000154 0.000001457 0.000000175 40 1 -0.000001158 -0.000000910 -0.000000870 41 1 -0.000000529 0.000001377 -0.000000306 42 1 0.000001582 -0.000002228 0.000000715 43 1 -0.000000149 -0.000001498 -0.000000495 44 1 0.000000269 0.000000082 0.000002659 45 1 0.000000201 -0.000000372 -0.000001965 46 1 0.000000323 0.000000754 0.000000534 47 1 -0.000000129 -0.000000291 -0.000000709 48 1 -0.000000212 0.000001562 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007138 RMS 0.000002118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004256 RMS 0.000001037 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.28D-09 DEPred=-1.72D-09 R= 7.40D-01 Trust test= 7.40D-01 RLast= 7.31D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00087 0.00290 0.00361 0.00503 0.00618 Eigenvalues --- 0.00777 0.00959 0.01260 0.01331 0.01508 Eigenvalues --- 0.01801 0.01865 0.01976 0.02056 0.02073 Eigenvalues --- 0.02135 0.02143 0.02171 0.02178 0.02182 Eigenvalues --- 0.02183 0.02202 0.02211 0.02216 0.02238 Eigenvalues --- 0.02246 0.02270 0.02277 0.02287 0.02345 Eigenvalues --- 0.02428 0.02473 0.02521 0.02863 0.03803 Eigenvalues --- 0.04085 0.04889 0.05010 0.05512 0.05626 Eigenvalues --- 0.05695 0.05710 0.05990 0.06311 0.06549 Eigenvalues --- 0.06844 0.08211 0.08384 0.09387 0.12746 Eigenvalues --- 0.14789 0.15638 0.15958 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16070 0.16120 0.16392 0.16760 0.17122 Eigenvalues --- 0.17941 0.19032 0.20873 0.22007 0.22307 Eigenvalues --- 0.22707 0.23110 0.23444 0.24073 0.24256 Eigenvalues --- 0.24547 0.24679 0.24817 0.24989 0.25010 Eigenvalues --- 0.25190 0.25496 0.25864 0.26405 0.26991 Eigenvalues --- 0.27839 0.28513 0.28900 0.29645 0.31391 Eigenvalues --- 0.32013 0.33371 0.33657 0.34442 0.34477 Eigenvalues --- 0.34527 0.34562 0.34770 0.35205 0.35277 Eigenvalues --- 0.35400 0.35407 0.35478 0.35493 0.35538 Eigenvalues --- 0.35614 0.35683 0.35828 0.35903 0.36045 Eigenvalues --- 0.36747 0.41493 0.41714 0.42407 0.42895 Eigenvalues --- 0.43488 0.43992 0.45268 0.45588 0.46437 Eigenvalues --- 0.46767 0.47244 0.47581 0.47625 0.47996 Eigenvalues --- 0.48427 0.48974 0.49115 0.50016 0.52517 Eigenvalues --- 0.53558 0.54250 0.56418 0.57815 0.61975 Eigenvalues --- 0.63757 0.67005 1.27540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.29634662D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09484 -0.09484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30458 0.00000 -0.00000 -0.00000 -0.00000 3.30457 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52807 -0.00000 0.00000 -0.00000 -0.00000 2.52807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65052 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73478 -0.00000 -0.00000 -0.00000 -0.00000 2.73478 R9 2.53591 0.00000 -0.00000 0.00000 0.00000 2.53591 R10 2.45088 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59990 0.00000 -0.00000 -0.00000 -0.00000 2.59990 R12 2.50023 0.00000 0.00000 0.00000 0.00000 2.50024 R13 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3.14026 D116 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000480 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-8.954429D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721451 2.571765 2 9 0 -3.563252 -1.081517 1.750283 3 9 0 -7.003225 -1.086513 -1.416292 4 8 0 -0.861128 0.262900 -1.266505 5 7 0 -2.108713 2.032571 0.713161 6 7 0 1.543361 -1.030793 0.240098 7 7 0 -1.804589 2.730365 -0.400670 8 7 0 -3.487757 3.731952 0.714402 9 7 0 8.626380 0.976868 -1.667165 10 6 0 -1.548771 -0.219225 -0.143132 11 6 0 -0.888404 -1.574003 0.260434 12 6 0 -1.411839 0.799705 1.011061 13 6 0 -3.027589 -0.455791 -0.472383 14 6 0 -0.801958 -2.522952 -0.936007 15 6 0 0.473196 -1.397117 0.874639 16 6 0 -3.961887 -0.872443 0.475549 17 6 0 -3.506087 -0.265252 -1.770058 18 6 0 2.642898 -0.977300 1.065330 19 6 0 -5.298937 -1.091047 0.190764 20 6 0 -4.839442 -0.472316 -2.107313 21 6 0 -3.114944 2.640486 1.360276 22 6 0 2.394467 -1.319225 2.371387 23 6 0 -5.715897 -0.882032 -1.115172 24 6 0 3.936018 -0.568138 0.499432 25 6 0 -2.661286 3.737613 -0.355617 26 6 0 5.118821 -0.609091 1.251268 27 6 0 3.995065 -0.122600 -0.828395 28 6 0 6.325061 -0.212446 0.699498 29 6 0 5.196936 0.275670 -1.390763 30 6 0 6.371492 0.234184 -0.628529 31 6 0 7.614769 0.643689 -1.201920 32 1 0 -1.536553 -2.017235 1.023366 33 1 0 -0.351176 1.024787 1.150379 34 1 0 -1.821686 0.405569 1.941137 35 1 0 -0.139654 -2.106878 -1.696449 36 1 0 -1.790481 -2.680161 -1.375174 37 1 0 -0.406779 -3.491500 -0.618866 38 1 0 -1.041878 1.220391 -1.327721 39 1 0 -2.795820 0.047080 -2.527383 40 1 0 -5.987937 -1.412670 0.962467 41 1 0 -5.199698 -0.321552 -3.118606 42 1 0 -3.531361 2.262338 2.283702 43 1 0 3.077078 -1.351603 3.208436 44 1 0 -2.680582 4.500071 -1.122105 45 1 0 5.103965 -0.961302 2.277586 46 1 0 3.079615 -0.093421 -1.408833 47 1 0 7.235599 -0.248696 1.288035 48 1 0 5.233656 0.620848 -2.418622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429909 0.000000 3 F 8.735242 4.675536 0.000000 4 O 4.608870 4.267311 6.290366 0.000000 5 N 5.067216 3.590104 6.182192 2.933817 0.000000 6 N 2.560275 5.325479 8.705795 3.118503 4.790160 7 N 5.928056 4.716984 6.528848 2.779959 1.349084 8 N 7.147358 4.924250 6.333718 4.780951 2.188529 9 N 9.349041 12.825873 15.767214 9.522767 11.046388 10 C 3.857124 2.895980 5.667821 1.402592 2.473329 11 C 2.832655 3.101130 6.359253 2.388828 3.834252 12 C 3.665150 2.951953 6.380710 2.403903 1.447182 13 C 5.008245 2.370383 4.134544 2.416754 2.905476 14 C 3.915649 4.113227 6.383552 2.806011 5.017982 15 C 1.748706 4.142374 7.825708 3.020029 4.295938 16 C 5.219814 1.351876 3.588123 3.733425 3.453956 17 C 6.246813 3.614189 3.609653 2.743778 3.660466 18 C 2.536634 6.244704 9.960827 4.387910 5.635704 19 C 6.524254 2.333409 2.342487 4.863225 4.495266 20 C 7.390028 4.108630 2.353020 4.132129 4.656867 21 C 5.947630 3.769137 6.059586 4.199117 1.341946 22 C 1.711969 5.994722 10.134954 5.131889 5.853451 23 C 7.483942 3.589500 1.337797 4.990246 4.984925 24 C 3.977822 7.620186 11.117812 5.178973 6.583931 25 C 7.068020 5.335951 6.576447 4.017949 2.086814 26 C 4.704572 8.709225 12.421265 6.546705 7.713961 27 C 4.969548 8.043461 11.056090 4.891131 6.654116 28 C 6.078416 9.981892 13.523452 7.465416 8.727476 29 C 6.287437 9.404734 12.275998 6.059351 7.802929 30 C 6.763994 10.299949 13.462832 7.260759 8.772012 31 C 8.189156 11.689311 14.721593 8.484692 10.007129 32 H 2.771144 2.347656 6.058274 3.301322 4.101770 33 H 3.279993 3.887652 7.436070 2.584928 2.072613 34 H 3.390738 2.298021 6.351928 3.351417 2.058505 35 H 4.375437 4.965113 6.944655 2.514204 5.178653 36 H 4.786814 3.932793 5.451064 3.088222 5.164519 37 H 3.825455 4.624306 7.066325 3.836846 5.931798 38 H 5.200436 4.596762 6.392754 0.976323 2.441920 39 H 6.453598 4.490113 4.496867 2.319359 3.862048 40 H 6.927074 2.570879 2.606853 5.836097 5.194248 41 H 8.345664 5.192455 2.595332 4.753425 5.456969 42 H 5.849760 3.386284 6.079359 4.871536 2.131506 43 H 2.447909 6.803906 11.093732 6.175855 6.676186 44 H 8.004356 6.339073 7.069775 4.613554 3.127906 45 H 4.436947 8.684075 12.658770 7.045679 7.964511 46 H 4.894651 7.421862 10.131631 3.959378 5.995119 47 H 6.780629 10.840777 14.517556 8.505551 9.635914 48 H 7.110594 9.882479 12.396007 6.213041 8.106257 6 7 8 9 10 6 N 0.000000 7 N 5.075989 0.000000 8 N 6.944123 2.253800 0.000000 9 N 7.605098 10.652881 12.649690 0.000000 10 C 3.219749 2.971843 4.484064 10.357944 0.000000 11 C 2.491780 4.450173 5.925865 10.037614 1.560248 12 C 3.560662 2.423775 3.604929 10.390867 1.545681 13 C 4.661742 3.413570 4.376917 11.802330 1.533386 14 C 3.018324 5.374866 7.004369 10.083496 2.548242 15 C 1.296953 4.883730 6.482451 8.864028 2.551791 16 C 5.512555 4.289745 4.634900 12.902544 2.575381 17 C 5.488506 3.707294 4.706433 12.196319 2.545602 18 C 1.375809 5.972946 7.738549 6.862022 4.427770 19 C 6.842741 5.211856 5.178406 14.200093 3.864623 20 C 6.823666 4.730764 5.240706 13.550728 3.840649 21 C 6.035967 2.196825 1.321908 12.238943 3.590415 22 C 2.313000 6.458758 7.928465 7.772945 4.804366 23 C 7.386183 5.371987 5.440661 14.472771 4.330024 24 C 2.450737 6.681682 8.581924 5.392651 5.533312 25 C 6.385266 1.323067 1.352045 11.694156 4.115751 26 C 3.739548 7.862218 9.654329 4.830681 6.822986 27 C 2.824420 6.477526 8.557477 4.833368 5.586863 28 C 4.872925 8.715602 10.575911 3.508793 7.918794 29 C 4.208939 7.485130 9.581310 3.511291 6.877941 30 C 5.066116 8.551675 10.547162 2.591305 7.948066 31 C 6.461061 9.680936 11.682283 1.162247 9.264778 32 H 3.327528 4.963812 6.079129 10.931093 2.143293 33 H 2.939947 2.725281 4.166168 9.409429 2.157538 34 H 4.034874 3.299853 3.917333 11.068347 2.192949 35 H 2.782214 5.277307 7.149400 9.292669 2.821637 36 H 4.055123 5.497604 6.954298 11.044008 2.762709 37 H 3.255141 6.380681 7.965443 10.132285 3.498321 38 H 3.769529 1.929034 4.057157 9.677279 1.932016 39 H 5.258256 3.564473 4.956433 11.492221 2.703831 40 H 7.575493 6.043449 5.725345 15.040051 4.727881 41 H 7.566556 5.313015 5.835544 13.962558 4.710964 42 H 6.385439 3.225933 2.150435 12.848052 3.997292 43 H 3.356522 7.315654 8.669475 7.745193 5.823553 44 H 7.091386 2.102306 2.148091 11.855693 4.950873 45 H 4.102937 8.278260 9.914024 5.632492 7.118248 46 H 2.440844 5.731109 7.891260 5.654985 4.799977 47 H 5.840499 9.667034 11.452728 3.488479 8.900240 48 H 4.838903 7.619651 9.775369 3.493139 7.203116 11 12 13 14 15 11 C 0.000000 12 C 2.543995 0.000000 13 C 2.522604 2.527355 0.000000 14 C 1.529526 3.899112 3.072707 0.000000 15 C 1.504157 2.897929 3.867306 2.484343 0.000000 16 C 3.159867 3.096061 1.394664 3.834295 4.483805 17 C 3.562021 3.640690 1.396147 3.620105 4.910216 18 C 3.670696 4.427368 5.898386 4.273339 2.218157 19 C 4.437444 4.399700 2.449967 4.852091 5.820557 20 C 4.736101 4.805285 2.440509 4.677429 6.162095 21 C 4.891733 2.531994 3.599056 6.106055 5.423359 22 C 3.911301 4.563805 6.183142 4.754467 2.436721 23 C 5.067130 5.086651 2.796758 5.183774 6.521466 24 C 4.933957 5.543675 7.031989 5.322612 3.580381 25 C 5.633462 3.472784 4.210991 6.556571 6.140354 26 C 6.164379 6.685202 8.328173 6.595655 4.727015 27 C 5.209644 5.785227 7.039562 5.365137 4.114399 28 C 7.353957 7.809042 9.428922 7.668619 5.973144 29 C 6.571081 7.051190 8.307904 6.635195 5.499453 30 C 7.534314 7.974227 9.425665 7.691211 6.301631 31 C 8.908456 9.295229 10.723845 8.996645 7.712267 32 H 1.094813 2.819726 2.626511 2.152794 2.108496 33 H 2.798986 1.093196 3.462464 4.140370 2.573177 34 H 2.759435 1.090119 2.832176 4.230134 3.107021 35 H 2.161937 4.171005 3.544656 1.090887 2.736757 36 H 2.170839 4.236385 2.700609 1.093051 3.439781 37 H 2.163776 4.699069 4.013182 1.093083 2.718704 38 H 3.217830 2.404943 2.735734 3.771421 3.741281 39 H 3.746741 3.873298 2.128291 3.621191 4.934159 40 H 5.150157 5.083074 3.426087 5.633055 6.461748 41 H 5.619057 5.714827 3.426160 5.380522 7.020297 42 H 5.079010 2.872505 3.903590 6.380843 5.604778 43 H 4.946233 5.441227 7.184557 5.796153 3.496982 44 H 6.482106 4.455650 5.010302 7.272325 6.979264 45 H 6.352385 6.867382 8.598840 6.902598 4.858212 46 H 4.552334 5.179451 6.189199 4.603563 3.702335 47 H 8.295289 8.715162 10.415133 8.644127 6.871671 48 H 7.033798 7.480462 8.555417 6.964930 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370482 0.000000 18 C 6.631894 6.808557 0.000000 19 C 1.384411 2.782278 7.990655 0.000000 20 C 2.757061 1.390847 8.142856 2.423865 0.000000 21 C 3.720312 4.288974 6.806476 4.479053 4.968663 22 C 6.648086 7.285531 1.372741 7.999729 8.550173 23 C 2.367918 2.385907 8.639046 1.386727 1.385779 24 C 7.903801 7.786350 1.469630 9.254897 9.154944 25 C 4.861585 4.328655 7.237670 5.529167 5.053346 26 C 9.117585 9.145254 2.510049 10.482683 10.510271 27 C 8.097877 7.561373 2.478923 9.399737 8.933446 28 C 10.310530 10.136713 3.778512 11.668251 11.514854 29 C 9.417288 8.728062 3.758381 10.701986 10.089689 30 C 10.450948 9.955856 4.270744 11.773971 11.330092 31 C 11.795402 11.172394 5.699783 13.103919 12.536849 32 H 2.737316 3.840797 4.307091 3.963154 4.805935 33 H 4.134261 4.488498 3.602786 5.466073 5.744424 34 H 2.891664 4.130396 4.755195 4.170724 5.125182 35 H 4.566275 3.837951 4.079947 5.586742 4.992856 36 H 3.377577 2.988482 5.339536 4.157730 3.834941 37 H 4.549285 4.619483 4.296307 5.509164 5.565919 38 H 4.019725 2.911206 4.912648 5.076524 4.230191 39 H 3.350050 1.084237 6.598227 3.866426 2.150028 40 H 2.152630 3.865597 8.642422 1.083368 3.409818 41 H 3.841043 2.165657 8.913004 3.399103 1.084079 42 H 3.644396 4.777271 7.078217 4.330116 5.335769 43 H 7.566062 8.324879 2.218450 8.906844 9.576097 44 H 5.749622 4.879508 7.945181 6.311894 5.509623 45 H 9.243641 9.539439 2.743478 10.610940 10.878318 46 H 7.330792 6.597839 2.663351 8.588021 7.958826 47 H 11.244238 11.168528 4.655466 12.610637 12.545319 48 H 9.755211 8.808456 4.626447 10.985217 10.137022 21 22 23 24 25 21 C 0.000000 22 C 6.859684 0.000000 23 C 5.030003 8.838848 0.000000 24 C 7.794382 2.538647 9.791064 0.000000 25 C 2.086572 7.653026 5.590052 7.924331 0.000000 26 C 8.852487 3.030027 11.093496 1.402126 9.055715 27 C 7.935815 3.772589 9.744832 1.401825 7.709200 28 C 9.883802 4.412453 12.195328 2.423648 9.872723 29 C 9.069064 4.954926 10.977529 2.423791 8.649175 30 C 9.986896 5.218170 12.148569 2.801348 9.692243 31 C 11.210655 6.623678 13.417973 4.230406 10.765031 32 H 4.929421 4.213941 4.830005 5.685369 6.023694 33 H 3.208264 3.811012 6.127716 4.619651 3.868340 34 H 2.646652 4.575585 5.115058 6.014796 4.133101 35 H 6.382271 4.856899 5.738694 4.878598 6.504961 36 H 6.127493 5.779504 4.325478 6.384949 6.556342 37 H 6.989450 4.637605 5.936528 5.353179 7.577082 38 H 3.679620 5.651683 5.129504 5.596139 3.147042 39 H 4.684175 7.266624 3.374083 7.406602 4.284239 40 H 4.984016 8.500500 2.161519 9.970583 6.271313 41 H 5.760230 9.423732 2.143443 9.829156 5.527609 42 H 1.081256 6.924646 5.119727 8.182723 3.146342 43 H 7.595631 1.080581 9.809714 2.947932 8.457625 44 H 3.131924 8.474953 6.179014 8.490908 1.081304 45 H 9.020244 2.734646 11.339599 2.163449 9.450539 46 H 7.315380 4.032628 8.835676 2.144820 6.981693 47 H 10.746457 5.075061 13.187788 3.407517 10.795397 48 H 9.383929 5.896529 11.128806 3.407724 8.735005 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384482 2.787725 0.000000 29 C 2.787334 1.385413 2.424895 0.000000 30 C 2.411209 2.411357 1.401888 1.400822 0.000000 31 C 3.717168 3.718733 2.451878 2.452961 1.429059 32 H 6.806527 6.133307 8.072615 7.511677 8.386585 33 H 5.709694 4.911400 6.804864 6.148180 6.998844 34 H 7.048127 6.464044 8.263963 7.770424 8.588406 35 H 6.211599 4.667631 7.149963 5.852279 7.001146 36 H 7.676327 6.349223 8.732462 7.586908 8.698775 37 H 6.506762 5.547037 7.603154 6.796250 7.734712 38 H 6.924768 5.236769 7.773958 6.310251 7.511293 39 H 8.794903 7.002248 9.678357 8.076405 9.363774 40 H 11.139535 10.224079 12.374151 11.553769 12.569761 41 H 11.209385 9.477780 12.141248 10.556141 11.849125 42 H 9.172605 8.486469 10.285101 9.676348 10.519553 43 H 2.924133 4.318467 4.259325 5.319253 5.300018 44 H 9.621181 8.125246 10.326067 8.942764 10.019054 45 H 1.085174 3.402969 2.131249 3.872406 3.388409 46 H 3.391226 1.084347 3.871969 2.149326 3.398919 47 H 2.147553 3.872497 1.084790 3.406914 2.157098 48 H 3.872212 2.148404 3.407083 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786680 0.000000 33 H 8.314735 3.267285 0.000000 34 H 9.948979 2.606451 1.780767 0.000000 35 H 8.242649 3.058881 4.237510 4.730079 0.000000 36 H 9.976809 2.501389 4.709210 4.529970 1.776823 37 H 9.043505 2.479268 4.850790 4.872651 1.774745 38 H 8.676748 4.031691 2.579982 3.457957 3.467086 39 H 10.511573 4.295924 4.523066 4.587496 3.519261 40 H 13.926478 4.492664 6.144069 4.649886 6.461746 41 H 12.992919 5.783589 6.598865 6.127044 5.551033 42 H 11.790072 4.886968 3.595766 2.547141 6.814347 43 H 6.634989 5.148124 4.651425 5.356453 5.914026 44 H 10.994194 6.956086 4.761083 5.185181 7.101969 45 H 4.581167 6.839923 5.913858 7.067261 6.678386 46 H 4.599322 5.561084 4.423831 5.957688 3.807942 47 H 2.672077 8.952565 7.694145 9.104341 8.170333 48 H 2.674058 8.040054 6.640126 8.296486 6.069141 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972023 4.807052 0.000000 39 H 3.126681 4.676698 2.427378 0.000000 40 H 4.968877 6.162099 6.053220 4.949700 0.000000 41 H 4.497261 6.266526 4.782502 2.502811 4.297326 42 H 6.391114 7.162022 4.508387 5.347423 4.613688 43 H 6.816721 5.600416 6.645124 8.327477 9.339304 44 H 7.239617 8.323980 3.672047 4.670891 7.088339 45 H 7.989401 6.720092 7.451806 9.301138 11.178711 46 H 5.514544 4.932133 4.326591 5.982611 9.464882 47 H 9.719816 8.518098 8.804375 10.736586 13.278657 48 H 7.830960 7.208677 6.397799 8.050685 11.895003 41 42 43 44 45 41 H 0.000000 42 H 6.216491 0.000000 43 H 10.468882 7.588621 0.000000 44 H 5.794826 4.163027 9.281505 0.000000 45 H 11.648762 9.217416 2.264308 10.098697 0.000000 46 H 8.457092 7.930285 4.785624 7.373077 4.294286 47 H 13.193196 11.100634 4.711438 11.255675 2.455785 48 H 10.499189 10.081262 6.340755 8.908675 4.957255 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483897 4.301533 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757853 0.0627456 0.0597816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979728326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000001 -0.000001 0.000004 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1286 578. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001566 -0.000001002 0.000002136 2 9 0.000000171 -0.000001582 0.000000374 3 9 0.000002516 0.000000729 0.000000449 4 8 -0.000000377 0.000000611 0.000002184 5 7 0.000004914 -0.000001701 -0.000000028 6 7 -0.000000614 0.000000806 -0.000002442 7 7 -0.000001882 -0.000001113 0.000002621 8 7 -0.000001311 0.000000462 0.000003080 9 7 0.000001670 0.000002124 -0.000000828 10 6 -0.000000672 0.000002541 -0.000002866 11 6 0.000000243 -0.000002319 -0.000000998 12 6 -0.000000716 0.000000046 0.000003020 13 6 0.000001416 -0.000000366 0.000003055 14 6 0.000000302 0.000001482 -0.000000769 15 6 -0.000000296 -0.000001221 -0.000002655 16 6 -0.000000991 -0.000000038 -0.000002955 17 6 -0.000001164 0.000000148 -0.000001028 18 6 0.000001395 -0.000000969 -0.000000245 19 6 0.000002224 -0.000000516 0.000001084 20 6 0.000002156 0.000001441 -0.000000007 21 6 -0.000003218 0.000000795 0.000001020 22 6 -0.000000864 -0.000001133 -0.000001772 23 6 -0.000004650 -0.000000624 -0.000000673 24 6 -0.000000643 0.000000293 -0.000000259 25 6 0.000000548 0.000000559 0.000001883 26 6 -0.000000927 -0.000001217 0.000000631 27 6 0.000000475 0.000000688 -0.000000448 28 6 0.000002644 0.000000655 -0.000000838 29 6 -0.000000937 0.000001347 -0.000001262 30 6 0.000000268 0.000000707 0.000000203 31 6 -0.000002840 -0.000000191 0.000001647 32 1 -0.000000634 0.000000001 -0.000001457 33 1 0.000000070 -0.000001293 0.000000221 34 1 0.000001154 -0.000000634 0.000000061 35 1 0.000000194 0.000000770 -0.000001304 36 1 0.000000239 0.000000746 -0.000001056 37 1 0.000000256 0.000000488 -0.000001585 38 1 -0.000001243 -0.000000860 0.000000995 39 1 -0.000000191 0.000001450 0.000000062 40 1 -0.000000443 -0.000000770 -0.000000751 41 1 -0.000000326 0.000001374 0.000000059 42 1 0.000000996 -0.000002662 0.000001169 43 1 -0.000000186 -0.000001791 -0.000000743 44 1 -0.000000093 0.000000309 0.000002759 45 1 0.000000206 -0.000000628 -0.000001548 46 1 -0.000000207 0.000000808 0.000000186 47 1 -0.000000205 -0.000000253 -0.000000885 48 1 0.000000006 0.000001504 0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004914 RMS 0.000001424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002928 RMS 0.000000643 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= -1.04D-09 DEPred=-8.95D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.88D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00111 0.00285 0.00362 0.00478 0.00551 Eigenvalues --- 0.00773 0.00964 0.01240 0.01350 0.01509 Eigenvalues --- 0.01800 0.01865 0.01952 0.02055 0.02073 Eigenvalues --- 0.02135 0.02142 0.02171 0.02172 0.02181 Eigenvalues --- 0.02182 0.02200 0.02211 0.02216 0.02238 Eigenvalues --- 0.02246 0.02269 0.02277 0.02289 0.02329 Eigenvalues --- 0.02441 0.02480 0.02522 0.02870 0.03895 Eigenvalues --- 0.04875 0.04935 0.05193 0.05520 0.05629 Eigenvalues --- 0.05709 0.05755 0.05978 0.06277 0.06560 Eigenvalues --- 0.06916 0.08145 0.08384 0.09381 0.12691 Eigenvalues --- 0.14759 0.15700 0.15957 0.15963 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16017 0.16104 0.16290 0.16720 0.17123 Eigenvalues --- 0.17874 0.18970 0.20345 0.22011 0.22345 Eigenvalues --- 0.22704 0.23299 0.23414 0.24021 0.24182 Eigenvalues --- 0.24425 0.24626 0.24766 0.25000 0.25004 Eigenvalues --- 0.25098 0.25493 0.25858 0.26206 0.26869 Eigenvalues --- 0.27927 0.28828 0.28889 0.29658 0.31330 Eigenvalues --- 0.32096 0.33277 0.33583 0.34437 0.34472 Eigenvalues --- 0.34512 0.34616 0.34771 0.35052 0.35259 Eigenvalues --- 0.35393 0.35406 0.35448 0.35483 0.35528 Eigenvalues --- 0.35567 0.35627 0.35866 0.35894 0.36173 Eigenvalues --- 0.36323 0.41193 0.41688 0.42411 0.42934 Eigenvalues --- 0.43220 0.44315 0.45325 0.45597 0.46575 Eigenvalues --- 0.46757 0.47230 0.47611 0.47623 0.47714 Eigenvalues --- 0.48289 0.48879 0.49461 0.51079 0.52311 Eigenvalues --- 0.53515 0.54935 0.56645 0.57197 0.61149 Eigenvalues --- 0.63626 0.65402 1.26765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.35464497D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11467933D-03 Quartic linear search produced a step of 0.07559. Iteration 1 RMS(Cart)= 0.00004587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30457 0.00000 -0.00000 0.00001 0.00000 3.30458 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 -0.00000 0.00000 0.00000 2.55468 R4 2.52807 -0.00000 -0.00000 -0.00001 -0.00001 2.52806 R5 2.65052 -0.00000 0.00000 -0.00001 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73478 -0.00000 -0.00000 -0.00000 -0.00000 2.73478 R9 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59990 0.00000 -0.00000 0.00000 0.00000 2.59990 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49805 R14 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94844 0.00000 0.00000 0.00000 0.00000 2.94844 R17 2.92091 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89768 -0.00000 -0.00000 -0.00000 -0.00000 2.89768 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84245 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06003 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63833 0.00000 -0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61874 0.00000 -0.00000 0.00000 0.00000 2.61874 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64963 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R43 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56225 -0.00000 -0.00000 -0.00000 -0.00000 1.56224 A2 1.87189 -0.00000 -0.00000 -0.00001 -0.00001 1.87188 A3 2.09675 0.00000 0.00000 0.00001 0.00001 2.09676 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27540 -0.00000 -0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 -0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90685 -0.00000 -0.00000 -0.00000 -0.00000 1.90684 A14 1.92567 0.00000 0.00000 0.00001 0.00001 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96778 -0.00000 0.00000 -0.00000 -0.00000 1.96778 A17 1.85585 -0.00000 -0.00000 -0.00001 -0.00001 1.85585 A18 1.91900 -0.00000 -0.00000 -0.00001 -0.00001 1.91900 A19 1.90434 0.00000 0.00000 0.00001 0.00001 1.90434 A20 1.87440 0.00000 0.00000 0.00001 0.00001 1.87441 A21 1.94466 -0.00000 -0.00000 -0.00000 -0.00000 1.94466 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89320 -0.00000 -0.00000 -0.00001 -0.00001 1.89319 A25 1.94491 0.00000 0.00000 0.00001 0.00001 1.94492 A26 1.90762 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 -0.00000 0.00001 0.00001 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92086 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.92114 -0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00001 0.00001 2.11053 A38 2.18998 -0.00000 -0.00000 -0.00001 -0.00001 2.18997 A39 2.08239 0.00000 -0.00000 0.00000 0.00000 2.08239 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 -0.00000 0.00000 0.00000 2.15838 A42 2.13367 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A44 2.09615 -0.00000 -0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00024 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 -0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11130 0.00000 0.00000 0.00000 0.00001 2.11131 A50 2.12274 -0.00000 -0.00000 -0.00001 -0.00001 2.12273 A51 2.06773 0.00000 -0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14382 -0.00000 -0.00000 -0.00001 -0.00001 2.14381 A56 2.21108 0.00000 -0.00000 0.00001 0.00001 2.21109 A57 1.92251 0.00000 -0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 -0.00000 -0.00000 -0.00000 2.10813 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 0.00000 -0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 -0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12261 -0.00000 -0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 -0.00000 -0.00000 -0.00000 2.10877 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 -0.00000 -0.00000 -0.00000 -0.00000 2.09209 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.09044 -0.00000 0.00000 -0.00000 0.00000 2.09044 A81 2.09108 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 -0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00001 -0.00001 0.00643 D2 3.12603 -0.00000 0.00000 0.00000 0.00001 3.12604 D3 -0.00457 0.00000 -0.00000 0.00000 0.00000 -0.00457 D4 3.13259 0.00000 -0.00000 -0.00000 -0.00000 3.13259 D5 -2.79611 -0.00000 -0.00001 -0.00004 -0.00004 -2.79615 D6 -0.71612 -0.00000 -0.00001 -0.00004 -0.00005 -0.71617 D7 1.40700 0.00000 -0.00001 -0.00003 -0.00004 1.40696 D8 3.10191 0.00000 -0.00001 -0.00001 -0.00002 3.10190 D9 0.00168 0.00000 -0.00000 0.00002 0.00002 0.00170 D10 -0.99420 0.00000 0.00000 -0.00001 -0.00001 -0.99421 D11 1.08937 -0.00000 0.00000 -0.00002 -0.00002 1.08935 D12 -3.13119 -0.00000 0.00000 -0.00002 -0.00002 -3.13121 D13 2.09619 -0.00000 -0.00000 -0.00005 -0.00005 2.09614 D14 -2.10342 -0.00000 -0.00000 -0.00006 -0.00006 -2.10348 D15 -0.04080 -0.00000 -0.00000 -0.00006 -0.00006 -0.04086 D16 -0.00700 -0.00000 0.00000 -0.00002 -0.00002 -0.00701 D17 3.14140 -0.00000 0.00000 -0.00001 -0.00001 3.14140 D18 -3.10164 -0.00000 0.00000 0.00002 0.00002 -3.10162 D19 0.04676 0.00000 0.00000 0.00003 0.00003 0.04679 D20 -0.00636 0.00000 -0.00000 0.00001 0.00001 -0.00636 D21 -3.12478 -0.00000 -0.00000 -0.00000 -0.00000 -3.12479 D22 0.00276 -0.00000 0.00000 -0.00001 -0.00001 0.00276 D23 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13384 D24 0.00417 -0.00000 0.00000 -0.00001 -0.00001 0.00415 D25 3.14044 -0.00000 0.00000 -0.00001 -0.00001 3.14043 D26 0.00883 0.00000 -0.00000 0.00001 0.00001 0.00884 D27 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D28 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D29 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90731 0.00000 0.00000 -0.00001 -0.00001 -0.90732 D31 1.25614 -0.00000 0.00000 -0.00002 -0.00002 1.25612 D32 -2.97752 0.00000 0.00000 -0.00001 -0.00001 -2.97753 D33 -2.97793 0.00000 0.00000 -0.00000 -0.00000 -2.97793 D34 -0.81448 0.00000 0.00000 -0.00001 -0.00001 -0.81450 D35 1.23505 0.00000 0.00000 -0.00001 -0.00001 1.23504 D36 1.18916 -0.00000 0.00000 -0.00002 -0.00002 1.18915 D37 -2.93058 -0.00000 0.00000 -0.00002 -0.00002 -2.93060 D38 -0.88104 -0.00000 0.00000 -0.00002 -0.00002 -0.88106 D39 1.17207 -0.00000 0.00000 0.00001 0.00001 1.17208 D40 -0.91225 -0.00000 0.00000 0.00001 0.00001 -0.91224 D41 -3.01299 0.00000 0.00000 0.00002 0.00002 -3.01297 D42 -3.05996 -0.00000 0.00000 0.00000 0.00001 -3.05995 D43 1.13890 -0.00000 0.00000 0.00001 0.00001 1.13891 D44 -0.96183 0.00000 0.00000 0.00001 0.00001 -0.96182 D45 -0.95518 -0.00000 0.00000 0.00001 0.00001 -0.95517 D46 -3.03950 -0.00000 0.00000 0.00001 0.00001 -3.03949 D47 1.14295 0.00000 0.00000 0.00001 0.00002 1.14296 D48 -3.08550 -0.00000 0.00000 0.00001 0.00001 -3.08549 D49 0.06264 -0.00000 0.00000 0.00002 0.00002 0.06266 D50 1.13782 -0.00000 0.00000 0.00002 0.00002 1.13784 D51 -1.99723 0.00000 0.00000 0.00003 0.00003 -1.99720 D52 -0.97457 -0.00000 0.00000 0.00001 0.00001 -0.97456 D53 2.17357 0.00000 0.00000 0.00002 0.00003 2.17359 D54 1.12465 0.00000 0.00000 0.00000 0.00000 1.12466 D55 -0.97654 -0.00000 0.00000 -0.00000 0.00000 -0.97654 D56 -3.06770 -0.00000 0.00000 0.00000 0.00000 -3.06769 D57 -1.06628 0.00000 0.00000 0.00001 0.00001 -1.06627 D58 3.11571 0.00000 0.00000 0.00001 0.00001 3.11572 D59 1.02455 0.00000 0.00000 0.00001 0.00001 1.02456 D60 -3.11775 -0.00000 0.00000 -0.00000 0.00000 -3.11775 D61 1.06424 -0.00000 0.00000 -0.00000 -0.00000 1.06424 D62 -1.02692 -0.00000 0.00000 -0.00000 -0.00000 -1.02692 D63 1.93062 -0.00000 -0.00000 -0.00003 -0.00003 1.93059 D64 -1.23573 -0.00000 -0.00000 -0.00001 -0.00002 -1.23575 D65 -2.17791 -0.00000 -0.00000 -0.00004 -0.00004 -2.17795 D66 0.93892 0.00000 -0.00000 -0.00002 -0.00002 0.93890 D67 -0.10793 -0.00000 -0.00000 -0.00003 -0.00003 -0.10796 D68 3.00890 0.00000 -0.00000 -0.00001 -0.00002 3.00889 D69 0.00104 0.00000 0.00000 0.00001 0.00001 0.00105 D70 -3.14016 0.00000 0.00000 0.00001 0.00001 -3.14015 D71 3.13635 -0.00000 -0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13930 -0.00000 -0.00000 -0.00001 -0.00001 3.13929 D74 0.00653 -0.00000 -0.00000 -0.00001 -0.00001 0.00652 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 -0.00000 0.00000 -0.00000 0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D79 0.00222 -0.00000 -0.00000 -0.00000 -0.00000 0.00222 D80 -3.13918 0.00000 -0.00000 0.00000 0.00000 -3.13918 D81 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 0.00000 -0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 0.00000 -0.00000 0.00001 0.00001 -3.13455 D87 3.13829 -0.00000 0.00000 -0.00001 -0.00001 3.13829 D88 0.00161 -0.00000 -0.00000 -0.00000 -0.00001 0.00160 D89 -3.03796 -0.00000 -0.00000 0.00003 0.00003 -3.03793 D90 0.10441 -0.00000 -0.00000 0.00003 0.00003 0.10444 D91 0.10927 0.00000 -0.00000 0.00004 0.00004 0.10931 D92 -3.03155 0.00000 -0.00000 0.00004 0.00004 -3.03151 D93 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D100 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D101 -3.13594 -0.00000 -0.00000 0.00000 0.00000 -3.13594 D102 0.01397 -0.00000 -0.00000 0.00000 0.00000 0.01397 D103 0.00488 0.00000 -0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 -0.00000 0.00000 0.00000 -3.12838 D105 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 -0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 -0.00000 -0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 -0.00000 0.00000 0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.001249D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742537 -1.721381 2.571802 2 9 0 -3.563303 -1.081480 1.750282 3 9 0 -7.003183 -1.086552 -1.416391 4 8 0 -0.861114 0.262925 -1.266460 5 7 0 -2.108725 2.032581 0.713204 6 7 0 1.543360 -1.030795 0.240106 7 7 0 -1.804602 2.730393 -0.400615 8 7 0 -3.487822 3.731925 0.714428 9 7 0 8.626377 0.976809 -1.667219 10 6 0 -1.548770 -0.219206 -0.143100 11 6 0 -0.888404 -1.573987 0.260465 12 6 0 -1.411845 0.799719 1.011101 13 6 0 -3.027580 -0.455779 -0.472378 14 6 0 -0.801952 -2.522933 -0.935976 15 6 0 0.473198 -1.397099 0.874664 16 6 0 -3.961902 -0.872425 0.475533 17 6 0 -3.506044 -0.265264 -1.770070 18 6 0 2.642903 -0.977287 1.065331 19 6 0 -5.298941 -1.091045 0.190713 20 6 0 -4.839388 -0.472343 -2.107361 21 6 0 -3.114996 2.640459 1.360296 22 6 0 2.394476 -1.319170 2.371400 23 6 0 -5.715868 -0.882054 -1.115239 24 6 0 3.936022 -0.568141 0.499420 25 6 0 -2.661323 3.737621 -0.355569 26 6 0 5.118833 -0.609118 1.251242 27 6 0 3.995058 -0.122598 -0.828407 28 6 0 6.325073 -0.212486 0.699461 29 6 0 5.196927 0.275658 -1.390787 30 6 0 6.371491 0.234151 -0.628565 31 6 0 7.614766 0.643640 -1.201966 32 1 0 -1.536557 -2.017214 1.023395 33 1 0 -0.351182 1.024803 1.150413 34 1 0 -1.821684 0.405579 1.941177 35 1 0 -0.139642 -2.106862 -1.696414 36 1 0 -1.790473 -2.680141 -1.375148 37 1 0 -0.406778 -3.491481 -0.618830 38 1 0 -1.041902 1.220407 -1.327689 39 1 0 -2.795759 0.047063 -2.527380 40 1 0 -5.987965 -1.412663 0.962397 41 1 0 -5.199616 -0.321598 -3.118666 42 1 0 -3.531420 2.262282 2.283707 43 1 0 3.077089 -1.351524 3.208448 44 1 0 -2.680617 4.500088 -1.122049 45 1 0 5.103983 -0.961337 2.277557 46 1 0 3.079600 -0.093405 -1.408831 47 1 0 7.235619 -0.248754 1.287984 48 1 0 5.233641 0.620841 -2.418643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429969 0.000000 3 F 8.735266 4.675534 0.000000 4 O 4.608842 4.267315 6.290356 0.000000 5 N 5.067180 3.590084 6.182223 2.933817 0.000000 6 N 2.560279 5.325524 8.705773 3.118485 4.790180 7 N 5.928025 4.716966 6.528868 2.779974 1.349083 8 N 7.147330 4.924181 6.333710 4.780949 2.188534 9 N 9.349035 12.825918 15.767166 9.522748 11.046424 10 C 3.857112 2.895989 5.667819 1.402590 2.473328 11 C 2.832662 3.101161 6.359242 2.388826 3.834252 12 C 3.665119 2.951961 6.380736 2.403900 1.447181 13 C 5.008250 2.370384 4.134544 2.416749 2.905484 14 C 3.915666 4.113250 6.383514 2.806016 5.017984 15 C 1.748708 4.142422 7.825703 3.020013 4.295940 16 C 5.219849 1.351877 3.588121 3.733423 3.453957 17 C 6.246805 3.614190 3.609651 2.743768 3.660498 18 C 2.536636 6.244758 9.960816 4.387882 5.635713 19 C 6.524291 2.333407 2.342486 4.863219 4.495277 20 C 7.390030 4.108631 2.353020 4.132117 4.656904 21 C 5.947601 3.769071 6.059587 4.199107 1.341948 22 C 1.711968 5.994782 10.134962 5.131854 5.853432 23 C 7.483966 3.589501 1.337793 4.990238 4.984956 24 C 3.977823 7.620239 11.117791 5.178949 6.583952 25 C 7.067990 5.335908 6.576453 4.017958 2.086817 26 C 4.704570 8.709286 12.421251 6.546683 7.713991 27 C 4.969549 8.043501 11.056050 4.891107 6.654136 28 C 6.078415 9.981951 13.523432 7.465396 8.727512 29 C 6.287437 9.404774 12.275950 6.059331 7.802955 30 C 6.763991 10.299996 13.462794 7.260738 8.772044 31 C 8.189150 11.689356 14.721548 8.484672 10.007163 32 H 2.771165 2.347692 6.058273 3.301316 4.101759 33 H 3.279954 3.887672 7.436089 2.584910 2.072613 34 H 3.390705 2.298048 6.351980 3.351415 2.058505 35 H 4.375443 4.965136 6.944612 2.514214 5.178661 36 H 4.786833 3.932805 5.451016 3.088229 5.164518 37 H 3.825482 4.624332 7.066283 3.836850 5.931796 38 H 5.200420 4.596744 6.392715 0.976322 2.441922 39 H 6.453572 4.490114 4.496865 2.319346 3.862083 40 H 6.927132 2.570881 2.606846 5.836094 5.194257 41 H 8.345658 5.192456 2.595332 4.753413 5.457014 42 H 5.849725 3.386193 6.079354 4.871513 2.131502 43 H 2.447906 6.803968 11.093747 6.175815 6.676157 44 H 8.004324 6.339032 7.069778 4.613566 3.127908 45 H 4.436942 8.684141 12.658767 7.045655 7.964540 46 H 4.894651 7.421890 10.131580 3.959353 5.995129 47 H 6.780628 10.840842 14.517542 8.505533 9.635955 48 H 7.110595 9.882513 12.395950 6.213025 8.106283 6 7 8 9 10 6 N 0.000000 7 N 5.076013 0.000000 8 N 6.944154 2.253801 0.000000 9 N 7.605097 10.652919 12.649772 0.000000 10 C 3.219750 2.971851 4.484051 10.357945 0.000000 11 C 2.491776 4.450183 5.925855 10.037609 1.560250 12 C 3.560682 2.423778 3.604931 10.390893 1.545683 13 C 4.661735 3.413578 4.376894 11.802317 1.533385 14 C 3.018300 5.374882 7.004355 10.083467 2.548244 15 C 1.296954 4.883738 6.482456 8.864026 2.551789 16 C 5.512570 4.289741 4.634853 12.902552 2.575385 17 C 5.488472 3.707327 4.706441 12.196269 2.545599 18 C 1.375810 5.972955 7.738578 6.862018 4.427766 19 C 6.842745 5.211858 5.178366 14.200086 3.864624 20 C 6.823631 4.730795 5.240715 13.550668 3.840646 21 C 6.035993 2.196823 1.321909 12.239013 3.590397 22 C 2.313001 6.458737 7.928464 7.772938 4.804355 23 C 7.386168 5.372007 5.440650 14.472735 4.330026 24 C 2.450739 6.681703 8.581972 5.392646 5.533311 25 C 6.385295 1.323068 1.352046 11.694216 4.115750 26 C 3.739548 7.862247 9.654394 4.830677 6.822987 27 C 2.824423 6.477548 8.557522 4.833365 5.586861 28 C 4.872926 8.715636 10.575987 3.508789 7.918797 29 C 4.208941 7.485157 9.581366 3.511290 6.877939 30 C 5.066115 8.551706 10.547232 2.591304 7.948065 31 C 6.461058 9.680971 11.682360 1.162248 9.264777 32 H 3.327530 4.963811 6.079102 10.931094 2.143289 33 H 2.939971 2.725281 4.166186 9.409459 2.157533 34 H 4.034890 3.299855 3.917334 11.068370 2.192955 35 H 2.782180 5.277330 7.149398 9.292630 2.821643 36 H 4.055099 5.497617 6.954273 11.043974 2.762709 37 H 3.255117 6.380694 7.965426 10.132257 3.498321 38 H 3.769546 1.929050 4.057153 9.677306 1.932007 39 H 5.258205 3.564517 4.956459 11.492150 2.703826 40 H 7.575512 6.043446 5.725294 15.040062 4.727887 41 H 7.566508 5.313056 5.835572 13.962473 4.710961 42 H 6.385456 3.225928 2.150438 12.848124 3.997258 43 H 3.356523 7.315620 8.669466 7.745183 5.823538 44 H 7.091412 2.102306 2.148093 11.855751 4.950874 45 H 4.102934 8.278286 9.914091 5.632489 7.118249 46 H 2.440846 5.731123 7.891287 5.654985 4.799970 47 H 5.840500 9.667072 11.452814 3.488473 8.900245 48 H 4.838908 7.619680 9.775423 3.493138 7.203116 11 12 13 14 15 11 C 0.000000 12 C 2.543998 0.000000 13 C 2.522602 2.527367 0.000000 14 C 1.529524 3.899115 3.072697 0.000000 15 C 1.504157 2.897932 3.867305 2.484336 0.000000 16 C 3.159879 3.096077 1.394664 3.834295 4.483827 17 C 3.562003 3.640710 1.396148 3.620068 4.910197 18 C 3.670693 4.427377 5.898381 4.273322 2.218156 19 C 4.437447 4.399721 2.449966 4.852076 5.820571 20 C 4.736084 4.805309 2.440510 4.677387 6.162078 21 C 4.891717 2.531992 3.599031 6.106034 5.423361 22 C 3.911301 4.563791 6.183139 4.754465 2.436720 23 C 5.067124 5.086678 2.796761 5.183743 6.521466 24 C 4.933954 5.543693 7.031981 5.322591 3.580381 25 C 5.633465 3.472787 4.210985 6.556575 6.140362 26 C 6.164374 6.685226 8.328171 6.595629 4.727014 27 C 5.209643 5.785245 7.039547 5.365118 4.114403 28 C 7.353954 7.809070 9.428919 7.668592 5.973144 29 C 6.571079 7.051211 8.307887 6.635173 5.499455 30 C 7.534309 7.974252 9.425653 7.691183 6.301630 31 C 8.908450 9.295253 10.723831 8.996615 7.712264 32 H 1.094812 2.819719 2.626511 2.152796 2.108501 33 H 2.798986 1.093196 3.462467 4.140368 2.573178 34 H 2.759436 1.090118 2.832203 4.230136 3.107021 35 H 2.161938 4.171013 3.544647 1.090888 2.736746 36 H 2.170837 4.236386 2.700595 1.093050 3.439775 37 H 2.163772 4.699068 4.013171 1.093083 2.718697 38 H 3.217830 2.404947 2.735704 3.771421 3.741286 39 H 3.746717 3.873314 2.128292 3.621148 4.934125 40 H 5.150171 5.083098 3.426089 5.633050 6.461777 41 H 5.619035 5.714852 3.426162 5.380471 7.020271 42 H 5.078976 2.872492 3.903551 6.380802 5.604769 43 H 4.946234 5.441205 7.184555 5.796155 3.496981 44 H 6.482111 4.455653 5.010297 7.272334 6.979271 45 H 6.352378 6.867405 8.598840 6.902568 4.858207 46 H 4.552332 5.179461 6.189177 4.603548 3.702337 47 H 8.295287 8.715193 10.415132 8.644098 6.871672 48 H 7.033799 7.480483 8.555398 6.964913 6.130235 16 17 18 19 20 16 C 0.000000 17 C 2.370482 0.000000 18 C 6.631916 6.808526 0.000000 19 C 1.384410 2.782277 7.990669 0.000000 20 C 2.757061 1.390846 8.142826 2.423866 0.000000 21 C 3.720270 4.288978 6.806503 4.479025 4.968673 22 C 6.648116 7.285508 1.372741 7.999757 8.550158 23 C 2.367920 2.385908 8.639039 1.386728 1.385780 24 C 7.903820 7.786312 1.469630 9.254905 9.154905 25 C 4.861560 4.328678 7.237688 5.529147 5.053369 26 C 9.117610 9.145221 2.510049 10.482700 10.510237 27 C 8.097884 7.561324 2.478923 9.399730 8.933392 28 C 10.310554 10.136677 3.778512 11.668264 11.514814 29 C 9.417293 8.728010 3.758381 10.701975 10.089629 30 C 10.450960 9.955810 4.270742 11.773969 11.330039 31 C 11.795411 11.172344 5.699778 13.103913 12.536790 32 H 2.737333 3.840788 4.307098 3.963165 4.805928 33 H 4.134276 4.488502 3.602797 5.466092 5.744434 34 H 2.891703 4.130431 4.755203 4.170771 5.125227 35 H 4.566274 3.837912 4.079918 5.586725 4.992808 36 H 3.377567 2.988441 5.339519 4.157703 3.834891 37 H 4.549285 4.619447 4.296291 5.509149 5.565874 38 H 4.019696 2.911171 4.912656 5.076489 4.230153 39 H 3.350050 1.084238 6.598175 3.866425 2.150027 40 H 2.152632 3.865596 8.642455 1.083369 3.409816 41 H 3.841043 2.165657 8.912961 3.399103 1.084079 42 H 3.644337 4.777262 7.078241 4.330076 5.335769 43 H 7.566093 8.324857 2.218450 8.906877 9.576084 44 H 5.749596 4.879533 7.945195 6.311873 5.509647 45 H 9.243672 9.539411 2.743476 10.610965 10.878292 46 H 7.330789 6.597783 2.663349 8.588003 7.958763 47 H 11.244266 11.168495 4.655467 12.610656 12.545284 48 H 9.755210 8.808401 4.626448 10.985199 10.136955 21 22 23 24 25 21 C 0.000000 22 C 6.859685 0.000000 23 C 5.030000 8.838858 0.000000 24 C 7.794426 2.538645 9.791049 0.000000 25 C 2.086571 7.653013 5.590057 7.924365 0.000000 26 C 8.852547 3.030025 11.093488 1.402127 9.055762 27 C 7.935854 3.772587 9.744801 1.401827 7.709234 28 C 9.883871 4.412451 12.195315 2.423648 9.872778 29 C 9.069113 4.954923 10.977492 2.423791 8.649218 30 C 9.986958 5.218165 12.148540 2.801345 9.692294 31 C 11.210721 6.623670 13.417939 4.230400 10.765088 32 H 4.929390 4.213954 4.830008 5.685374 6.023683 33 H 3.208281 3.810992 6.127735 4.619673 3.868349 34 H 2.646652 4.575572 5.115110 6.014812 4.133103 35 H 6.382261 4.856884 5.738659 4.878563 6.504976 36 H 6.127463 5.779503 4.325436 6.384926 6.556340 37 H 6.989426 4.637611 5.936495 5.353158 7.577084 38 H 3.679610 5.651673 5.129467 5.596155 3.147048 39 H 4.684191 7.266580 3.374083 7.406542 4.284281 40 H 4.983981 8.500550 2.161517 9.970610 6.271284 41 H 5.760254 9.423705 2.143443 9.829100 5.527648 42 H 1.081255 6.924647 5.119716 8.182766 3.146342 43 H 7.595625 1.080581 9.809728 2.947929 8.457600 44 H 3.131923 8.474935 6.179017 8.490937 1.081304 45 H 9.020306 2.734644 11.339600 2.163448 9.450585 46 H 7.315402 4.032622 8.835634 2.144820 6.981714 47 H 10.746535 5.075061 13.187781 3.407519 10.795458 48 H 9.383975 5.896526 11.128761 3.407725 8.735048 26 27 28 29 30 26 C 0.000000 27 C 2.413403 0.000000 28 C 1.384483 2.787728 0.000000 29 C 2.787337 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717164 3.718730 2.451874 2.452959 1.429057 32 H 6.806532 6.133312 8.072620 7.511681 8.386587 33 H 5.709722 4.911421 6.804896 6.148205 6.998873 34 H 7.048148 6.464059 8.263988 7.770442 8.588426 35 H 6.211560 4.667600 7.149924 5.852246 7.001107 36 H 7.676299 6.349199 8.732434 7.586880 8.698743 37 H 6.506732 5.547023 7.603125 6.796232 7.734685 38 H 6.924789 5.236785 7.773984 6.310271 7.511316 39 H 8.794847 7.002178 9.678297 8.076332 9.363705 40 H 11.139573 10.224089 12.374185 11.553775 12.569777 41 H 11.209334 9.477707 12.141188 10.556060 11.849050 42 H 9.172666 8.486505 10.285172 9.676395 10.519614 43 H 2.924131 4.318463 4.259322 5.319248 5.300011 44 H 9.621223 8.125275 10.326118 8.942803 10.019102 45 H 1.085173 3.402970 2.131249 3.872408 3.388408 46 H 3.391227 1.084346 3.871971 2.149327 3.398919 47 H 2.147555 3.872500 1.084790 3.406917 2.157098 48 H 3.872214 2.148405 3.407085 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314764 3.267279 0.000000 34 H 9.949000 2.606443 1.780764 0.000000 35 H 8.242608 3.058883 4.237510 4.730084 0.000000 36 H 9.976775 2.501390 4.709206 4.529973 1.776824 37 H 9.043475 2.479268 4.850787 4.872646 1.774745 38 H 8.676772 4.031683 2.579989 3.457960 3.467095 39 H 10.511502 4.295908 4.523063 4.587523 3.519212 40 H 13.926491 4.492686 6.144096 4.649937 6.461739 41 H 12.992838 5.783579 6.598875 6.127090 5.550974 42 H 11.790139 4.886915 3.595779 2.547129 6.814318 43 H 6.634979 5.148139 4.651395 5.356432 5.914014 44 H 10.994249 6.956078 4.761088 5.185183 7.101988 45 H 4.581163 6.839925 5.913885 7.067282 6.678344 46 H 4.599321 5.561086 4.423842 5.957694 3.807918 47 H 2.672072 8.952571 7.694181 9.104369 8.170292 48 H 2.674057 8.040059 6.640150 8.296504 6.069115 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972013 4.807053 0.000000 39 H 3.126640 4.676654 2.427347 0.000000 40 H 4.968859 6.162095 6.053188 4.949699 0.000000 41 H 4.497204 6.266470 4.782465 2.502810 4.297324 42 H 6.391060 7.161976 4.508367 5.347425 4.613642 43 H 6.816724 5.600428 6.645107 8.327432 9.339362 44 H 7.239621 8.323987 3.672054 4.670937 7.088307 45 H 7.989371 6.720057 7.451826 9.301087 11.178759 46 H 5.514522 4.932125 4.326600 5.982536 9.464877 47 H 9.719786 8.518065 8.804404 10.736529 13.278699 48 H 7.830935 7.208665 6.397820 8.050610 11.895000 41 42 43 44 45 41 H 0.000000 42 H 6.216506 0.000000 43 H 10.468857 7.588618 0.000000 44 H 5.794868 4.163029 9.281474 0.000000 45 H 11.648719 9.217480 2.264311 10.098737 0.000000 46 H 8.457011 7.930301 4.785617 7.373095 4.294285 47 H 13.193140 11.100715 4.711438 11.255732 2.455789 48 H 10.499100 10.081305 6.340749 8.908715 4.957257 46 47 48 46 H 0.000000 47 H 4.956756 0.000000 48 H 2.483901 4.301534 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757845 0.0627454 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980049308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000001 0.000005 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2822 2554. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3126. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2296 2161. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001048 -0.000001320 0.000000289 2 9 0.000000706 -0.000001215 -0.000000257 3 9 0.000000349 0.000000466 -0.000000138 4 8 -0.000000202 0.000001575 0.000001224 5 7 0.000000106 0.000000677 -0.000000260 6 7 -0.000000731 -0.000000544 -0.000000780 7 7 0.000000375 -0.000000479 0.000001692 8 7 -0.000000854 -0.000000809 0.000003595 9 7 0.000000129 0.000001491 -0.000000086 10 6 -0.000000467 0.000000570 -0.000001240 11 6 0.000000468 -0.000000907 -0.000001046 12 6 -0.000000303 -0.000000930 0.000000840 13 6 0.000000322 -0.000000131 0.000002415 14 6 -0.000000064 0.000001194 -0.000000671 15 6 -0.000000142 0.000000047 -0.000002208 16 6 0.000000842 -0.000000083 -0.000001603 17 6 -0.000000576 0.000000591 -0.000000442 18 6 0.000001436 0.000000056 -0.000000129 19 6 -0.000000390 -0.000000483 -0.000000727 20 6 0.000000914 0.000001082 -0.000000199 21 6 -0.000001258 0.000000311 0.000002046 22 6 -0.000000477 -0.000001223 -0.000001410 23 6 -0.000001090 -0.000000193 0.000000748 24 6 -0.000000338 -0.000000112 -0.000000618 25 6 0.000000878 -0.000001636 0.000001929 26 6 -0.000000917 -0.000000614 -0.000000547 27 6 0.000000101 0.000000230 0.000000939 28 6 0.000000966 0.000000470 -0.000001232 29 6 -0.000000199 0.000001238 -0.000000672 30 6 -0.000000408 0.000000394 0.000000512 31 6 0.000000144 0.000001091 -0.000000006 32 1 -0.000000491 -0.000000759 -0.000000859 33 1 0.000000089 -0.000000815 0.000000372 34 1 0.000000305 -0.000000948 0.000000546 35 1 0.000000006 0.000000747 -0.000001064 36 1 -0.000000013 0.000000506 -0.000001412 37 1 0.000000349 0.000000205 -0.000001858 38 1 -0.000000041 0.000000388 0.000000436 39 1 -0.000000424 0.000001238 0.000000159 40 1 0.000000142 -0.000000772 -0.000000473 41 1 -0.000000122 0.000001382 0.000000317 42 1 0.000000280 -0.000001992 0.000001406 43 1 0.000000048 -0.000001721 -0.000000799 44 1 -0.000000374 0.000000437 0.000002706 45 1 0.000000204 -0.000000864 -0.000000942 46 1 -0.000000337 0.000000892 -0.000000188 47 1 -0.000000023 -0.000000250 -0.000000700 48 1 0.000000031 0.000001520 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003595 RMS 0.000000935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001530 RMS 0.000000358 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= -3.41D-10 DEPred=-3.00D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.93D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00123 0.00296 0.00360 0.00408 0.00526 Eigenvalues --- 0.00766 0.00965 0.01241 0.01348 0.01502 Eigenvalues --- 0.01801 0.01864 0.01975 0.02055 0.02074 Eigenvalues --- 0.02135 0.02142 0.02163 0.02172 0.02180 Eigenvalues --- 0.02182 0.02199 0.02211 0.02216 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02292 0.02338 Eigenvalues --- 0.02444 0.02477 0.02520 0.02891 0.03918 Eigenvalues --- 0.04818 0.04890 0.05258 0.05539 0.05628 Eigenvalues --- 0.05715 0.05787 0.05979 0.06461 0.06568 Eigenvalues --- 0.06896 0.08138 0.08388 0.09385 0.12538 Eigenvalues --- 0.14693 0.15344 0.15765 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16018 0.16095 0.16174 0.17075 0.17289 Eigenvalues --- 0.17715 0.18897 0.19904 0.22008 0.22324 Eigenvalues --- 0.22700 0.23070 0.23391 0.23910 0.24169 Eigenvalues --- 0.24414 0.24611 0.24834 0.24987 0.25030 Eigenvalues --- 0.25079 0.25739 0.25850 0.26825 0.26958 Eigenvalues --- 0.28022 0.28763 0.29152 0.30283 0.31011 Eigenvalues --- 0.32101 0.33015 0.33702 0.34458 0.34495 Eigenvalues --- 0.34503 0.34626 0.34777 0.35202 0.35377 Eigenvalues --- 0.35403 0.35417 0.35454 0.35504 0.35538 Eigenvalues --- 0.35582 0.35643 0.35851 0.35963 0.36062 Eigenvalues --- 0.36558 0.41393 0.41737 0.42447 0.42795 Eigenvalues --- 0.42981 0.44569 0.44964 0.45528 0.46484 Eigenvalues --- 0.46762 0.47451 0.47618 0.47626 0.48147 Eigenvalues --- 0.48853 0.49376 0.49640 0.52110 0.52614 Eigenvalues --- 0.53490 0.54852 0.55876 0.56997 0.62201 Eigenvalues --- 0.65069 0.65275 1.26629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.26524168D-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= 1.23086624D-03 Quartic linear search produced a step of 0.06045. Iteration 1 RMS(Cart)= 0.00007431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30458 0.00000 0.00000 0.00000 0.00000 3.30458 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73478 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53591 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59990 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49805 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94844 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89768 -0.00000 -0.00000 -0.00000 -0.00000 2.89768 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06563 0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 -0.00000 -0.00000 -0.00000 2.61615 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 -0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61874 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R43 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09676 -0.00000 0.00000 -0.00000 0.00000 2.09676 A4 1.91012 0.00000 -0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 -0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93250 0.00000 -0.00000 0.00001 0.00001 1.93251 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 -0.00000 -0.00000 -0.00001 -0.00001 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96778 -0.00000 -0.00000 -0.00000 -0.00000 1.96778 A17 1.85585 -0.00000 -0.00000 -0.00001 -0.00001 1.85584 A18 1.91900 -0.00000 -0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94466 -0.00000 -0.00000 -0.00000 -0.00000 1.94466 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89319 -0.00000 -0.00000 -0.00001 -0.00001 1.89318 A25 1.94492 0.00000 0.00000 0.00001 0.00001 1.94492 A26 1.90761 -0.00000 -0.00000 0.00000 0.00000 1.90762 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 -0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 -0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93093 0.00000 -0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A35 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A38 2.18997 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 -0.00000 -0.00000 -0.00000 2.10813 A59 2.25253 0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 -0.00000 0.00000 0.00000 2.12663 A64 2.08321 -0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00376 0.00000 -0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 -0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 -0.00000 0.00000 0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10878 A73 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10294 A75 2.09171 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 -0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000486 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.046952D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721345 2.571793 2 9 0 -3.563287 -1.081487 1.750267 3 9 0 -7.003170 -1.086571 -1.416404 4 8 0 -0.861112 0.262978 -1.266453 5 7 0 -2.108744 2.032582 0.713246 6 7 0 1.543367 -1.030790 0.240092 7 7 0 -1.804647 2.730414 -0.400567 8 7 0 -3.487889 3.731887 0.714503 9 7 0 8.626413 0.976714 -1.667231 10 6 0 -1.548768 -0.219178 -0.143105 11 6 0 -0.888400 -1.573964 0.260440 12 6 0 -1.411844 0.799727 1.011115 13 6 0 -3.027575 -0.455757 -0.472385 14 6 0 -0.801940 -2.522893 -0.936013 15 6 0 0.473199 -1.397082 0.874647 16 6 0 -3.961893 -0.872424 0.475520 17 6 0 -3.506042 -0.265237 -1.770076 18 6 0 2.642905 -0.977274 1.065323 19 6 0 -5.298929 -1.091058 0.190699 20 6 0 -4.839383 -0.472330 -2.107369 21 6 0 -3.115029 2.640424 1.360354 22 6 0 2.394468 -1.319142 2.371395 23 6 0 -5.715860 -0.882060 -1.115251 24 6 0 3.936031 -0.568145 0.499415 25 6 0 -2.661398 3.737615 -0.355503 26 6 0 5.118820 -0.609012 1.251279 27 6 0 3.995097 -0.122729 -0.828453 28 6 0 6.325067 -0.212404 0.699495 29 6 0 5.196972 0.275503 -1.390836 30 6 0 6.371513 0.234101 -0.628573 31 6 0 7.614796 0.643564 -1.201976 32 1 0 -1.536560 -2.017200 1.023360 33 1 0 -0.351181 1.024820 1.150413 34 1 0 -1.821663 0.405568 1.941191 35 1 0 -0.139625 -2.106812 -1.696441 36 1 0 -1.790457 -2.680097 -1.375192 37 1 0 -0.406765 -3.491445 -0.618875 38 1 0 -1.041925 1.220455 -1.327679 39 1 0 -2.795762 0.047104 -2.527385 40 1 0 -5.987950 -1.412690 0.962379 41 1 0 -5.199613 -0.321580 -3.118673 42 1 0 -3.531432 2.262217 2.283761 43 1 0 3.077075 -1.351499 3.208447 44 1 0 -2.680717 4.500090 -1.121973 45 1 0 5.103948 -0.961121 2.277631 46 1 0 3.079654 -0.093618 -1.408905 47 1 0 7.235595 -0.248585 1.288050 48 1 0 5.233709 0.620584 -2.418726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429940 0.000000 3 F 8.735244 4.675534 0.000000 4 O 4.608832 4.267310 6.290361 0.000000 5 N 5.067141 3.590061 6.182227 2.933819 0.000000 6 N 2.560281 5.325516 8.705768 3.118499 4.790203 7 N 5.927999 4.716936 6.528855 2.779974 1.349082 8 N 7.147286 4.924130 6.333680 4.780949 2.188534 9 N 9.349037 12.825922 15.767179 9.522772 11.046498 10 C 3.857099 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101151 6.359228 2.388829 3.834247 12 C 3.665083 2.951952 6.380744 2.403897 1.447179 13 C 5.008234 2.370381 4.134544 2.416751 2.905478 14 C 3.915681 4.113246 6.383499 2.806024 5.017983 15 C 1.748710 4.142406 7.825690 3.020016 4.295937 16 C 5.219827 1.351877 3.588120 3.733423 3.453945 17 C 6.246793 3.614188 3.609651 2.743775 3.660506 18 C 2.536637 6.244744 9.960808 4.387886 5.635722 19 C 6.524267 2.333408 2.342486 4.863221 4.495271 20 C 7.390014 4.108630 2.353020 4.132124 4.656913 21 C 5.947550 3.769030 6.059581 4.199108 1.341950 22 C 1.711967 5.994758 10.134945 5.131846 5.853411 23 C 7.483947 3.589503 1.337792 4.990245 4.984960 24 C 3.977823 7.620231 11.117789 5.178961 6.583981 25 C 7.067957 5.335861 6.576418 4.017956 2.086813 26 C 4.704569 8.709260 12.421242 6.546673 7.713960 27 C 4.969552 8.043517 11.056064 4.891153 6.654252 28 C 6.078416 9.981932 13.523428 7.465394 8.727503 29 C 6.287440 9.404790 12.275967 6.059373 7.803074 30 C 6.763992 10.299996 13.462801 7.260757 8.772102 31 C 8.189151 11.689357 14.721558 8.484693 10.007231 32 H 2.771176 2.347675 6.058246 3.301315 4.101743 33 H 3.279930 3.887670 7.436093 2.584894 2.072614 34 H 3.390647 2.298051 6.352003 3.351414 2.058505 35 H 4.375454 4.965133 6.944607 2.514226 5.178668 36 H 4.786847 3.932807 5.451000 3.088235 5.164516 37 H 3.825505 4.624323 7.066260 3.836857 5.931792 38 H 5.200417 4.596732 6.392705 0.976322 2.441931 39 H 6.453566 4.490113 4.496864 2.319357 3.862098 40 H 6.927107 2.570886 2.606843 5.836097 5.194248 41 H 8.345644 5.192455 2.595333 4.753421 5.457028 42 H 5.849655 3.386147 6.079356 4.871508 2.131500 43 H 2.447902 6.803940 11.093727 6.175806 6.676133 44 H 8.004297 6.338982 7.069729 4.613563 3.127903 45 H 4.436942 8.684098 12.658749 7.045629 7.964451 46 H 4.894651 7.421922 10.131602 3.959431 5.995309 47 H 6.780630 10.840813 14.517532 8.505519 9.635912 48 H 7.110599 9.882545 12.395977 6.213088 8.106454 6 7 8 9 10 6 N 0.000000 7 N 5.076051 0.000000 8 N 6.944184 2.253804 0.000000 9 N 7.605097 10.653024 12.649899 0.000000 10 C 3.219760 2.971843 4.484038 10.357964 0.000000 11 C 2.491775 4.450181 5.925840 10.037606 1.560251 12 C 3.560694 2.423776 3.604928 10.390932 1.545684 13 C 4.661738 3.413560 4.376865 11.802334 1.533384 14 C 3.018287 5.374882 7.004342 10.083440 2.548247 15 C 1.296954 4.883746 6.482452 8.864026 2.551789 16 C 5.512567 4.289717 4.634811 12.902563 2.575383 17 C 5.488477 3.707321 4.706428 12.196290 2.545600 18 C 1.375811 5.972981 7.738599 6.862018 4.427769 19 C 6.842739 5.211837 5.178323 14.200096 3.864622 20 C 6.823631 4.730788 5.240700 13.550687 3.840646 21 C 6.036013 2.196825 1.321908 12.239104 3.590387 22 C 2.313001 6.458733 7.928449 7.772940 4.804346 23 C 7.386166 5.371994 5.440621 14.472751 4.330027 24 C 2.450740 6.681754 8.582023 5.392646 5.533320 25 C 6.385333 1.323068 1.352047 11.694353 4.115734 26 C 3.739554 7.862236 9.654376 4.830677 6.822977 27 C 2.824418 6.477695 8.557678 4.833365 5.586899 28 C 4.872931 8.715650 10.575999 3.508787 7.918794 29 C 4.208937 7.485311 9.581537 3.511291 6.877975 30 C 5.066115 8.551793 10.547330 2.591304 7.948081 31 C 6.461058 9.681069 11.682476 1.162248 9.264795 32 H 3.327531 4.963796 6.079069 10.931094 2.143285 33 H 2.939988 2.725280 4.166194 9.409496 2.157529 34 H 4.034884 3.299853 3.917330 11.068388 2.192959 35 H 2.782165 5.277341 7.149400 9.292600 2.821648 36 H 4.055088 5.497611 6.954253 11.043946 2.762712 37 H 3.255097 6.380694 7.965409 10.132216 3.498322 38 H 3.769582 1.929056 4.057159 9.677369 1.932006 39 H 5.258215 3.564521 4.956460 11.492177 2.703829 40 H 7.575506 6.043423 5.725244 15.040071 4.727886 41 H 7.566509 5.313055 5.835566 13.962494 4.710961 42 H 6.385458 3.225928 2.150441 12.848193 3.997244 43 H 3.356523 7.315614 8.669448 7.745190 5.823528 44 H 7.091456 2.102304 2.148094 11.855914 4.950856 45 H 4.102945 8.278215 9.913997 5.632486 7.118221 46 H 2.440832 5.731343 7.891513 5.654987 4.800032 47 H 5.840507 9.667049 11.452783 3.488469 8.900231 48 H 4.838902 7.619895 9.775664 3.493138 7.203169 11 12 13 14 15 11 C 0.000000 12 C 2.543996 0.000000 13 C 2.522597 2.527370 0.000000 14 C 1.529523 3.899115 3.072696 0.000000 15 C 1.504157 2.897927 3.867300 2.484334 0.000000 16 C 3.159870 3.096078 1.394663 3.834290 4.483816 17 C 3.561996 3.640720 1.396149 3.620061 4.910193 18 C 3.670693 4.427376 5.898379 4.273317 2.218157 19 C 4.437435 4.399725 2.449966 4.852066 5.820558 20 C 4.736073 4.805319 2.440511 4.677374 6.162070 21 C 4.891703 2.531990 3.599015 6.106024 5.423352 22 C 3.911301 4.563767 6.183127 4.754470 2.436719 23 C 5.067112 5.086688 2.796763 5.183731 6.521456 24 C 4.933955 5.543705 7.031986 5.322580 3.580382 25 C 5.633453 3.472782 4.210952 6.556565 6.140365 26 C 6.164380 6.685192 8.328161 6.595649 4.727018 27 C 5.209636 5.785321 7.039575 5.365064 4.114400 28 C 7.353959 7.809052 9.428915 7.668603 5.973148 29 C 6.571072 7.051285 8.307916 6.635120 5.499453 30 C 7.534307 7.974281 9.425665 7.691161 6.301630 31 C 8.908447 9.295288 10.723846 8.996590 7.712263 32 H 1.094813 2.819713 2.626496 2.152797 2.108504 33 H 2.798988 1.093196 3.462465 4.140365 2.573180 34 H 2.759429 1.090117 2.832217 4.230133 3.107001 35 H 2.161937 4.171015 3.544651 1.090888 2.736743 36 H 2.170836 4.236388 2.700595 1.093050 3.439773 37 H 2.163769 4.699064 4.013167 1.093083 2.718694 38 H 3.217836 2.404955 2.735693 3.771426 3.741302 39 H 3.746714 3.873325 2.128293 3.621144 4.934126 40 H 5.150160 5.083101 3.426089 5.633041 6.461764 41 H 5.619024 5.714864 3.426163 5.380457 7.020264 42 H 5.078950 2.872483 3.903536 6.380780 5.604743 43 H 4.946233 5.441179 7.184541 5.796159 3.496980 44 H 6.482099 4.455647 5.010259 7.272323 6.979278 45 H 6.352390 6.867327 8.598816 6.902619 4.858216 46 H 4.552317 5.179586 6.189222 4.603453 3.702329 47 H 8.295294 8.715151 10.415120 8.644125 6.871677 48 H 7.033789 7.480593 8.555441 6.964837 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370481 0.000000 18 C 6.631909 6.808527 0.000000 19 C 1.384409 2.782276 7.990660 0.000000 20 C 2.757060 1.390845 8.142824 2.423865 0.000000 21 C 3.720243 4.288980 6.806511 4.479002 4.968675 22 C 6.648098 7.285500 1.372741 7.999737 8.550146 23 C 2.367920 2.385909 8.639035 1.386729 1.385781 24 C 7.903819 7.786321 1.469630 9.254902 9.154910 25 C 4.861517 4.328657 7.237718 5.529103 5.053344 26 C 9.117595 9.145218 2.510050 10.482685 10.510233 27 C 8.097905 7.561352 2.478922 9.399746 8.933413 28 C 10.310544 10.136679 3.778514 11.668255 11.514815 29 C 9.417315 8.728039 3.758381 10.701993 10.089652 30 C 10.450966 9.955826 4.270742 11.773974 11.330051 31 C 11.795420 11.172363 5.699777 13.103921 12.536807 32 H 2.737313 3.840770 4.307103 3.963140 4.805905 33 H 4.134278 4.488502 3.602801 5.466095 5.744437 34 H 2.891719 4.130450 4.755183 4.170790 5.125249 35 H 4.566274 3.837913 4.079911 5.586722 4.992806 36 H 3.377566 2.988430 5.339515 4.157696 3.834875 37 H 4.549275 4.619436 4.296285 5.509132 5.565857 38 H 4.019686 2.911162 4.912683 5.076479 4.230144 39 H 3.350049 1.084237 6.598182 3.866424 2.150026 40 H 2.152633 3.865596 8.642445 1.083369 3.409815 41 H 3.841042 2.165657 8.912960 3.399103 1.084079 42 H 3.644311 4.777266 7.078230 4.330058 5.335776 43 H 7.566073 8.324847 2.218451 8.906855 9.576071 44 H 5.749548 4.879502 7.945234 6.311820 5.509610 45 H 9.243643 9.539398 2.743479 10.610938 10.878279 46 H 7.330824 6.597825 2.663345 8.588031 7.958795 47 H 11.244248 11.168491 4.655469 12.610639 12.545279 48 H 9.755246 8.808444 4.626447 10.985230 10.136991 21 22 23 24 25 21 C 0.000000 22 C 6.859658 0.000000 23 C 5.029993 8.838843 0.000000 24 C 7.794457 2.538645 9.791051 0.000000 25 C 2.086569 7.653008 5.590022 7.924426 0.000000 26 C 8.852514 3.030023 11.093480 1.402127 9.055756 27 C 7.935979 3.772591 9.744819 1.401827 7.709401 28 C 9.883863 4.412451 12.195312 2.423649 9.872802 29 C 9.069247 4.954927 10.977513 2.423791 8.649400 30 C 9.987026 5.218167 12.148549 2.801345 9.692403 31 C 11.210803 6.623671 13.417952 4.230400 10.765214 32 H 4.929359 4.213960 4.829984 5.685378 6.023655 33 H 3.208287 3.810976 6.127740 4.619688 3.868352 34 H 2.646649 4.575527 5.115134 6.014804 4.133098 35 H 6.382261 4.856885 5.738657 4.878550 6.504981 36 H 6.127450 5.779507 4.325424 6.384916 6.556321 37 H 6.989410 4.637620 5.936477 5.353142 7.577073 38 H 3.679618 5.651680 5.129459 5.596196 3.147049 39 H 4.684202 7.266578 3.374083 7.406557 4.284273 40 H 4.983954 8.500530 2.161515 9.970606 6.271236 41 H 5.760263 9.423695 2.143443 9.829107 5.527631 42 H 1.081255 6.924601 5.119715 8.182777 3.146342 43 H 7.595594 1.080581 9.809711 2.947931 8.457594 44 H 3.131922 8.474938 6.178970 8.491011 1.081304 45 H 9.020205 2.734640 11.339582 2.163449 9.450508 46 H 7.315591 4.032624 8.835663 2.144818 6.981954 47 H 10.746489 5.075061 13.187772 3.407520 10.795441 48 H 9.384168 5.896532 11.128794 3.407726 8.735302 26 27 28 29 30 26 C 0.000000 27 C 2.413402 0.000000 28 C 1.384484 2.787728 0.000000 29 C 2.787337 1.385412 2.424899 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717163 3.718729 2.451872 2.452960 1.429056 32 H 6.806542 6.133306 8.072629 7.511675 8.386588 33 H 5.709684 4.911507 6.804875 6.148286 6.998903 34 H 7.048096 6.464110 8.263952 7.770492 8.588435 35 H 6.211578 4.667538 7.149932 5.852186 7.001081 36 H 7.676318 6.349148 8.732443 7.586829 8.698721 37 H 6.506764 5.546941 7.603142 6.796152 7.734652 38 H 6.924793 5.236885 7.774001 6.310369 7.511372 39 H 8.794851 7.002212 9.678306 8.076367 9.363727 40 H 11.139556 10.224104 12.374174 11.553791 12.569781 41 H 11.209333 9.477728 12.141193 10.556083 11.849065 42 H 9.172613 8.486606 10.285145 9.676504 10.519661 43 H 2.924126 4.318472 4.259322 5.319257 5.300017 44 H 9.621229 8.125460 10.326156 8.943009 10.019231 45 H 1.085172 3.402970 2.131249 3.872408 3.388407 46 H 3.391225 1.084346 3.871971 2.149328 3.398919 47 H 2.147556 3.872500 1.084790 3.406917 2.157098 48 H 3.872214 2.148405 3.407085 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314798 3.267284 0.000000 34 H 9.949015 2.606434 1.780764 0.000000 35 H 8.242579 3.058884 4.237505 4.730081 0.000000 36 H 9.976749 2.501389 4.709204 4.529978 1.776824 37 H 9.043437 2.479268 4.850785 4.872636 1.774745 38 H 8.676833 4.031681 2.579988 3.457968 3.467107 39 H 10.511527 4.295897 4.523063 4.587542 3.519216 40 H 13.926497 4.492664 6.144101 4.649956 6.461736 41 H 12.992856 5.783556 6.598877 6.127113 5.550970 42 H 11.790199 4.886874 3.595779 2.547118 6.814306 43 H 6.634984 5.148144 4.651380 5.356384 5.914015 44 H 10.994398 6.956049 4.761091 5.185177 7.101993 45 H 4.581161 6.839944 5.913798 7.067185 6.678391 46 H 4.599322 5.561071 4.423985 5.957788 3.807806 47 H 2.672069 8.952584 7.694132 9.104308 8.170316 48 H 2.674057 8.040050 6.640268 8.296589 6.069029 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972010 4.807060 0.000000 39 H 3.126630 4.676649 2.427342 0.000000 40 H 4.968854 6.162079 6.053179 4.949699 0.000000 41 H 4.497185 6.266452 4.782457 2.502808 4.297322 42 H 6.391041 7.161946 4.508371 5.347435 4.613619 43 H 6.816728 5.600437 6.645115 8.327429 9.339339 44 H 7.239598 8.323977 3.672051 4.670920 7.088250 45 H 7.989419 6.720137 7.451797 9.301081 11.178730 46 H 5.514435 4.931987 4.326754 5.982584 9.464903 47 H 9.719811 8.518108 8.804400 10.736531 13.278681 48 H 7.830860 7.208550 6.397954 8.050658 11.895029 41 42 43 44 45 41 H 0.000000 42 H 6.216520 0.000000 43 H 10.468846 7.588568 0.000000 44 H 5.794838 4.163029 9.281477 0.000000 45 H 11.648711 9.217360 2.264294 10.098670 0.000000 46 H 8.457041 7.930460 4.785625 7.373355 4.294284 47 H 13.193140 11.100651 4.711436 11.255727 2.455789 48 H 10.499134 10.081470 6.340761 8.909000 4.957257 46 47 48 46 H 0.000000 47 H 4.956756 0.000000 48 H 2.483903 4.301533 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757865 0.0627449 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6988404134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000001284 -0.000000671 2 9 0.000000115 -0.000001227 0.000000028 3 9 -0.000000681 0.000000299 -0.000000426 4 8 -0.000000541 0.000000905 0.000000549 5 7 -0.000000412 -0.000000151 0.000001733 6 7 -0.000000463 -0.000000687 -0.000000043 7 7 -0.000001120 0.000000051 0.000002008 8 7 -0.000000132 -0.000000914 0.000002044 9 7 -0.000000769 0.000001135 0.000000355 10 6 -0.000000142 -0.000000279 0.000000273 11 6 0.000000441 -0.000000249 -0.000001088 12 6 0.000000172 -0.000001096 0.000000029 13 6 -0.000000024 0.000000081 0.000000460 14 6 -0.000000137 0.000000976 -0.000000816 15 6 0.000000235 0.000000060 -0.000001662 16 6 0.000001117 -0.000000068 -0.000000918 17 6 0.000000074 0.000000838 0.000000311 18 6 0.000000870 0.000000096 -0.000000260 19 6 -0.000001379 -0.000000493 -0.000001235 20 6 -0.000000001 0.000000882 -0.000000207 21 6 0.000000266 -0.000001122 0.000001436 22 6 -0.000000152 -0.000001326 -0.000001097 23 6 0.000000956 0.000000152 0.000001254 24 6 -0.000000122 -0.000000200 -0.000000775 25 6 0.000000590 0.000000513 0.000001614 26 6 -0.000000296 -0.000000231 -0.000001092 27 6 -0.000000069 0.000000343 0.000000864 28 6 -0.000000192 0.000000091 -0.000001096 29 6 0.000000072 0.000001088 -0.000000116 30 6 -0.000000569 0.000000361 0.000000443 31 6 0.000001338 0.000001682 -0.000000791 32 1 0.000000253 -0.000001021 -0.000000789 33 1 0.000000079 -0.000000526 0.000000611 34 1 0.000000055 -0.000001125 0.000000576 35 1 -0.000000011 0.000000803 -0.000001111 36 1 -0.000000026 0.000000494 -0.000001465 37 1 0.000000336 0.000000102 -0.000001993 38 1 0.000000113 0.000000569 0.000000717 39 1 -0.000000265 0.000001218 0.000000130 40 1 0.000000414 -0.000000824 -0.000000264 41 1 -0.000000080 0.000001379 0.000000291 42 1 -0.000000059 -0.000001576 0.000001576 43 1 0.000000234 -0.000001591 -0.000000880 44 1 -0.000000550 0.000000648 0.000002731 45 1 0.000000223 -0.000001072 -0.000000521 46 1 -0.000000219 0.000000995 -0.000000366 47 1 0.000000095 -0.000000312 -0.000000488 48 1 -0.000000087 0.000001613 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002731 RMS 0.000000838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001015 RMS 0.000000217 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= -3.00D-11 DEPred=-1.05D-10 R= 2.87D-01 Trust test= 2.87D-01 RLast= 2.24D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00143 0.00292 0.00362 0.00367 0.00531 Eigenvalues --- 0.00751 0.00975 0.01246 0.01383 0.01499 Eigenvalues --- 0.01801 0.01861 0.01998 0.02055 0.02073 Eigenvalues --- 0.02135 0.02144 0.02162 0.02172 0.02180 Eigenvalues --- 0.02183 0.02206 0.02211 0.02216 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02290 0.02337 Eigenvalues --- 0.02444 0.02469 0.02519 0.02889 0.03924 Eigenvalues --- 0.04871 0.04913 0.05430 0.05541 0.05628 Eigenvalues --- 0.05706 0.05817 0.05990 0.06531 0.06585 Eigenvalues --- 0.06973 0.08188 0.08388 0.09408 0.12574 Eigenvalues --- 0.14640 0.14872 0.15921 0.15960 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16044 0.16089 0.16211 0.17068 0.17226 Eigenvalues --- 0.17696 0.18964 0.20287 0.21998 0.22265 Eigenvalues --- 0.22678 0.22899 0.23441 0.23984 0.24211 Eigenvalues --- 0.24390 0.24639 0.24951 0.24979 0.25026 Eigenvalues --- 0.25241 0.25587 0.25892 0.26760 0.26915 Eigenvalues --- 0.27776 0.28817 0.29291 0.30623 0.31021 Eigenvalues --- 0.32054 0.33018 0.33891 0.34465 0.34491 Eigenvalues --- 0.34507 0.34581 0.34780 0.35215 0.35381 Eigenvalues --- 0.35403 0.35413 0.35474 0.35505 0.35541 Eigenvalues --- 0.35612 0.35666 0.35826 0.35937 0.36016 Eigenvalues --- 0.36687 0.41600 0.41936 0.42419 0.42528 Eigenvalues --- 0.43010 0.44475 0.44835 0.45549 0.46448 Eigenvalues --- 0.46759 0.47420 0.47623 0.47651 0.48451 Eigenvalues --- 0.48891 0.49378 0.49915 0.50957 0.52426 Eigenvalues --- 0.53484 0.53989 0.56189 0.57199 0.62302 Eigenvalues --- 0.64706 0.66691 1.27171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.09921774D-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= 1.43170545D-03 Quartic linear search produced a step of -0.46483. Iteration 1 RMS(Cart)= 0.00007563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30458 0.00000 -0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 -0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54939 R8 2.73477 0.00000 0.00000 -0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 -0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94845 0.00000 -0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89768 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61615 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 0.00000 2.27539 A6 1.95731 0.00000 -0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91958 0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90684 0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.96778 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 0.00000 0.00000 1.87442 A21 1.94466 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 -0.00000 0.00000 -0.00000 1.89446 A23 1.87822 0.00000 -0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 0.00000 -0.00000 0.00000 1.89318 A25 1.94492 0.00000 -0.00000 0.00000 0.00000 1.94492 A26 1.90762 -0.00000 -0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 -0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 -0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 -0.00000 -0.00000 0.00000 0.00000 2.11053 A38 2.18997 0.00000 0.00000 -0.00000 0.00000 2.18997 A39 2.08238 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0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 0.00000 2.10813 A59 2.25253 -0.00000 -0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 0.00000 -0.00000 0.00000 0.00000 2.06948 A61 2.08593 -0.00000 -0.00000 -0.00000 -0.00000 2.08593 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 -0.00000 0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A74 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A75 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000493 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.259055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721301 2.571821 2 9 0 -3.563294 -1.081481 1.750272 3 9 0 -7.003162 -1.086602 -1.416416 4 8 0 -0.861110 0.262966 -1.266446 5 7 0 -2.108751 2.032590 0.713223 6 7 0 1.543368 -1.030791 0.240105 7 7 0 -1.804636 2.730412 -0.400590 8 7 0 -3.487893 3.731897 0.714447 9 7 0 8.626405 0.976720 -1.667243 10 6 0 -1.548769 -0.219180 -0.143097 11 6 0 -0.888399 -1.573961 0.260466 12 6 0 -1.411853 0.799738 1.011112 13 6 0 -3.027573 -0.455765 -0.472380 14 6 0 -0.801940 -2.522905 -0.935975 15 6 0 0.473199 -1.397068 0.874668 16 6 0 -3.961894 -0.872429 0.475522 17 6 0 -3.506035 -0.265257 -1.770076 18 6 0 2.642907 -0.977264 1.065335 19 6 0 -5.298928 -1.091070 0.190696 20 6 0 -4.839372 -0.472358 -2.107373 21 6 0 -3.115045 2.640438 1.360311 22 6 0 2.394470 -1.319105 2.371413 23 6 0 -5.715853 -0.882084 -1.115256 24 6 0 3.936031 -0.568143 0.499419 25 6 0 -2.661385 3.737617 -0.355545 26 6 0 5.118847 -0.609151 1.251232 27 6 0 3.995068 -0.122593 -0.828405 28 6 0 6.325092 -0.212540 0.699444 29 6 0 5.196941 0.275641 -1.390792 30 6 0 6.371509 0.234105 -0.628578 31 6 0 7.614790 0.643570 -1.201984 32 1 0 -1.536558 -2.017188 1.023392 33 1 0 -0.351192 1.024833 1.150417 34 1 0 -1.821679 0.405590 1.941191 35 1 0 -0.139634 -2.106827 -1.696413 36 1 0 -1.790459 -2.680124 -1.375146 37 1 0 -0.406753 -3.491448 -0.618829 38 1 0 -1.041912 1.220445 -1.327677 39 1 0 -2.795753 0.047082 -2.527383 40 1 0 -5.987951 -1.412699 0.962377 41 1 0 -5.199598 -0.321616 -3.118680 42 1 0 -3.531463 2.262236 2.283713 43 1 0 3.077077 -1.351435 3.208467 44 1 0 -2.680692 4.500087 -1.122021 45 1 0 5.103997 -0.961381 2.277542 46 1 0 3.079605 -0.093379 -1.408820 47 1 0 7.235642 -0.248832 1.287959 48 1 0 5.233657 0.620830 -2.418646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429947 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608825 4.267310 6.290360 0.000000 5 N 5.067138 3.590070 6.182230 2.933815 0.000000 6 N 2.560282 5.325521 8.705765 3.118496 4.790211 7 N 5.927987 4.716950 6.528871 2.779971 1.349082 8 N 7.147285 4.924147 6.333689 4.780942 2.188533 9 N 9.349036 12.825926 15.767168 9.522763 11.046496 10 C 3.857097 2.895984 5.667818 1.402588 2.473323 11 C 2.832667 3.101149 6.359227 2.388830 3.834248 12 C 3.665080 2.951955 6.380744 2.403896 1.447180 13 C 5.008235 2.370380 4.134545 2.416750 2.905478 14 C 3.915684 4.113235 6.383490 2.806027 5.017982 15 C 1.748712 4.142410 7.825690 3.020011 4.295938 16 C 5.219833 1.351878 3.588121 3.733422 3.453950 17 C 6.246794 3.614187 3.609651 2.743773 3.660501 18 C 2.536637 6.244753 9.960808 4.387882 5.635731 19 C 6.524275 2.333409 2.342486 4.863220 4.495277 20 C 7.390017 4.108629 2.353020 4.132122 4.656910 21 C 5.947554 3.769042 6.059579 4.199101 1.341950 22 C 1.711967 5.994767 10.134949 5.131839 5.853414 23 C 7.483952 3.589502 1.337792 4.990244 4.984962 24 C 3.977822 7.620238 11.117786 5.178956 6.583990 25 C 7.067948 5.335880 6.576440 4.017951 2.086812 26 C 4.704571 8.709289 12.421248 6.546692 7.714041 27 C 4.969547 8.043499 11.056045 4.891114 6.654174 28 C 6.078417 9.981957 13.523431 7.465408 8.727572 29 C 6.287436 9.404774 12.275946 6.059339 7.803005 30 C 6.763990 10.300000 13.462792 7.260749 8.772103 31 C 8.189150 11.689362 14.721549 8.484686 10.007230 32 H 2.771177 2.347672 6.058251 3.301317 4.101745 33 H 3.279919 3.887671 7.436094 2.584896 2.072614 34 H 3.390653 2.298054 6.352001 3.351414 2.058505 35 H 4.375462 4.965121 6.944585 2.514223 5.178662 36 H 4.786848 3.932791 5.450990 3.088250 5.164520 37 H 3.825509 4.624320 7.066261 3.836858 5.931792 38 H 5.200402 4.596738 6.392718 0.976322 2.441925 39 H 6.453565 4.490113 4.496863 2.319356 3.862090 40 H 6.927115 2.570884 2.606846 5.836095 5.194255 41 H 8.345645 5.192454 2.595332 4.753418 5.457023 42 H 5.849666 3.386150 6.079339 4.871499 2.131499 43 H 2.447903 6.803950 11.093732 6.175796 6.676128 44 H 8.004285 6.339003 7.069760 4.613560 3.127903 45 H 4.436944 8.684145 12.658764 7.045664 7.964590 46 H 4.894645 7.421881 10.131571 3.959354 5.995153 47 H 6.780632 10.840851 14.517542 8.505546 9.636021 48 H 7.110594 9.882514 12.395947 6.213035 8.106332 6 7 8 9 10 6 N 0.000000 7 N 5.076049 0.000000 8 N 6.944191 2.253804 0.000000 9 N 7.605097 10.653003 12.649888 0.000000 10 C 3.219762 2.971845 4.484037 10.357961 0.000000 11 C 2.491774 4.450181 5.925841 10.037607 1.560251 12 C 3.560705 2.423775 3.604928 10.390936 1.545683 13 C 4.661737 3.413569 4.376867 11.802327 1.533383 14 C 3.018283 5.374884 7.004340 10.083443 2.548246 15 C 1.296954 4.883739 6.482453 8.864026 2.551788 16 C 5.512568 4.289731 4.634822 12.902560 2.575383 17 C 5.488473 3.707328 4.706423 12.196277 2.545599 18 C 1.375811 5.972976 7.738606 6.862018 4.427770 19 C 6.842740 5.211854 5.178337 14.200092 3.864623 20 C 6.823626 4.730799 5.240698 13.550672 3.840645 21 C 6.036024 2.196825 1.321908 12.239105 3.590385 22 C 2.313001 6.458721 7.928452 7.772939 4.804344 23 C 7.386163 5.372010 5.440629 14.472741 4.330027 24 C 2.450739 6.681747 8.582029 5.392647 5.533320 25 C 6.385331 1.323068 1.352047 11.694328 4.115736 26 C 3.739547 7.862304 9.654471 4.830678 6.823000 27 C 2.824424 6.477595 8.557581 4.833366 5.586868 28 C 4.872926 8.715706 10.576080 3.508788 7.918813 29 C 4.208941 7.485217 9.581444 3.511291 6.877949 30 C 5.066115 8.551777 10.547325 2.591305 7.948079 31 C 6.461059 9.681051 11.682467 1.162248 9.264793 32 H 3.327530 4.963799 6.079073 10.931095 2.143287 33 H 2.940002 2.725275 4.166192 9.409504 2.157530 34 H 4.034901 3.299853 3.917331 11.068399 2.192960 35 H 2.782167 5.277336 7.149390 9.292608 2.821643 36 H 4.055087 5.497623 6.954257 11.043953 2.762717 37 H 3.255084 6.380694 7.965411 10.132209 3.498323 38 H 3.769572 1.929051 4.057152 9.677348 1.932007 39 H 5.258210 3.564522 4.956448 11.492161 2.703828 40 H 7.575506 6.043440 5.725262 15.040068 4.727885 41 H 7.566502 5.313064 5.835560 13.962475 4.710960 42 H 6.385473 3.225927 2.150442 12.848205 3.997237 43 H 3.356523 7.315593 8.669442 7.745186 5.823524 44 H 7.091451 2.102305 2.148093 11.855877 4.950860 45 H 4.102932 8.278342 9.914166 5.632489 7.118261 46 H 2.440845 5.731155 7.891326 5.654988 4.799971 47 H 5.840500 9.667147 11.452917 3.488470 8.900262 48 H 4.838909 7.619741 9.775502 3.493137 7.203127 11 12 13 14 15 11 C 0.000000 12 C 2.543997 0.000000 13 C 2.522596 2.527368 0.000000 14 C 1.529523 3.899115 3.072691 0.000000 15 C 1.504156 2.897930 3.867299 2.484334 0.000000 16 C 3.159868 3.096079 1.394662 3.834280 4.483817 17 C 3.561997 3.640716 1.396149 3.620059 4.910190 18 C 3.670693 4.427387 5.898379 4.273315 2.218157 19 C 4.437434 4.399726 2.449967 4.852056 5.820559 20 C 4.736072 4.805316 2.440511 4.677369 6.162067 21 C 4.891704 2.531991 3.599012 6.106021 5.423356 22 C 3.911301 4.563771 6.183128 4.754470 2.436720 23 C 5.067112 5.086687 2.796764 5.183723 6.521455 24 C 4.933953 5.543717 7.031984 5.322576 3.580381 25 C 5.633454 3.472782 4.210962 6.556567 6.140361 26 C 6.164372 6.685258 8.328177 6.595608 4.727013 27 C 5.209641 5.785267 7.039549 5.365105 4.114401 28 C 7.353953 7.809108 9.428928 7.668570 5.973145 29 C 6.571076 7.051240 8.307892 6.635155 5.499454 30 C 7.534306 7.974287 9.425660 7.691161 6.301629 31 C 8.908447 9.295293 10.723841 8.996592 7.712263 32 H 1.094813 2.819711 2.626500 2.152796 2.108505 33 H 2.798988 1.093196 3.462464 4.140368 2.573182 34 H 2.759433 1.090117 2.832214 4.230134 3.107011 35 H 2.161937 4.171014 3.544637 1.090888 2.736747 36 H 2.170837 4.236391 2.700595 1.093050 3.439774 37 H 2.163770 4.699065 4.013168 1.093083 2.718691 38 H 3.217836 2.404950 2.735702 3.771430 3.741291 39 H 3.746716 3.873322 2.128294 3.621147 4.934123 40 H 5.150157 5.083102 3.426089 5.633028 6.461765 41 H 5.619024 5.714860 3.426162 5.380453 7.020260 42 H 5.078949 2.872483 3.903522 6.380773 5.604751 43 H 4.946233 5.441177 7.184540 5.796163 3.496981 44 H 6.482102 4.455647 5.010273 7.272327 6.979272 45 H 6.352375 6.867437 8.598846 6.902546 4.858206 46 H 4.552329 5.179472 6.189174 4.603539 3.702334 47 H 8.295285 8.715235 10.415143 8.644074 6.871673 48 H 7.033798 7.480512 8.555403 6.964898 6.130235 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631913 6.808524 0.000000 19 C 1.384410 2.782277 7.990663 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720247 4.288969 6.806525 4.479006 4.968665 22 C 6.648104 7.285498 1.372740 7.999744 8.550145 23 C 2.367920 2.385909 8.639035 1.386728 1.385781 24 C 7.903820 7.786314 1.469629 9.254903 9.154902 25 C 4.861534 4.328663 7.237715 5.529126 5.053357 26 C 9.117614 9.145225 2.510048 10.482701 10.510237 27 C 8.097883 7.561325 2.478921 9.399728 8.933388 28 C 10.310561 10.136684 3.778513 11.668268 11.514816 29 C 9.417294 8.728013 3.758379 10.701975 10.089627 30 C 10.450965 9.955815 4.270741 11.773972 11.330039 31 C 11.795418 11.172351 5.699777 13.103918 12.536793 32 H 2.737314 3.840776 4.307103 3.963143 4.805910 33 H 4.134278 4.488501 3.602813 5.466096 5.744435 34 H 2.891718 4.130446 4.755202 4.170789 5.125244 35 H 4.566258 3.837898 4.079915 5.586704 4.992786 36 H 3.377553 2.988437 5.339514 4.157682 3.834875 37 H 4.549274 4.619440 4.296273 5.509131 5.565859 38 H 4.019694 2.911173 4.912669 5.076490 4.230155 39 H 3.350049 1.084237 6.598177 3.866424 2.150025 40 H 2.152633 3.865595 8.642449 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644303 4.777245 7.078252 4.330047 5.335753 43 H 7.566078 8.324844 2.218450 8.906862 9.576069 44 H 5.749569 4.879515 7.945225 6.311848 5.509630 45 H 9.243677 9.539415 2.743476 10.610966 10.878291 46 H 7.330782 6.597780 2.663344 8.587995 7.958756 47 H 11.244275 11.168503 4.655468 12.610662 12.545286 48 H 9.755213 8.808405 4.626447 10.985200 10.136955 21 22 23 24 25 21 C 0.000000 22 C 6.859668 0.000000 23 C 5.029990 8.838846 0.000000 24 C 7.794472 2.538644 9.791047 0.000000 25 C 2.086570 7.652999 5.590042 7.924420 0.000000 26 C 8.852610 3.030028 11.093489 1.402126 9.055834 27 C 7.935900 3.772583 9.744798 1.401826 7.709291 28 C 9.883947 4.412454 12.195318 2.423649 9.872867 29 C 9.069175 4.954921 10.977491 2.423791 8.649294 30 C 9.987032 5.218165 12.148542 2.801345 9.692384 31 C 11.210807 6.623670 13.417943 4.230401 10.765192 32 H 4.929362 4.213960 4.829988 5.685377 6.023660 33 H 3.208289 3.810976 6.127740 4.619702 3.868347 34 H 2.646651 4.575541 5.115131 6.014823 4.133099 35 H 6.382253 4.856892 5.738637 4.878553 6.504973 36 H 6.127449 5.779507 4.325415 6.384915 6.556333 37 H 6.989411 4.637615 5.936478 5.353126 7.577075 38 H 3.679611 5.651663 5.129472 5.596181 3.147044 39 H 4.684187 7.266573 3.374083 7.406548 4.284271 40 H 4.983960 8.500537 2.161515 9.970608 6.271261 41 H 5.760251 9.423692 2.143443 9.829096 5.527641 42 H 1.081255 6.924621 5.119697 8.182800 3.146343 43 H 7.595597 1.080581 9.809714 2.947929 8.457575 44 H 3.131922 8.474924 6.178998 8.490998 1.081304 45 H 9.020369 2.734651 11.339600 2.163447 9.450655 46 H 7.315431 4.032614 8.835628 2.144818 6.981753 47 H 10.746619 5.075067 13.187785 3.407519 10.795555 48 H 9.384037 5.896524 11.128762 3.407725 8.735126 26 27 28 29 30 26 C 0.000000 27 C 2.413402 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787337 1.385413 2.424899 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717165 3.718731 2.451872 2.452961 1.429057 32 H 6.806533 6.133313 8.072623 7.511681 8.386587 33 H 5.709763 4.911445 6.804942 6.148236 6.998913 34 H 7.048166 6.464069 8.264012 7.770458 8.588449 35 H 6.211544 4.667589 7.149905 5.852230 7.001087 36 H 7.676281 6.349189 8.732414 7.586866 8.698725 37 H 6.506690 5.546993 7.603079 6.796195 7.734641 38 H 6.924821 5.236811 7.774021 6.310302 7.511352 39 H 8.794855 7.002183 9.678307 8.076337 9.363713 40 H 11.139573 10.224086 12.374188 11.553774 12.569779 41 H 11.209332 9.477703 12.141188 10.556056 11.849049 42 H 9.172718 8.486540 10.285237 9.676445 10.519678 43 H 2.924137 4.318459 4.259328 5.319246 5.300012 44 H 9.621302 8.125340 10.326216 8.942889 10.019203 45 H 1.085172 3.402969 2.131251 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149328 3.398920 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786680 0.000000 33 H 8.314807 3.267280 0.000000 34 H 9.949027 2.606435 1.780764 0.000000 35 H 8.242587 3.058884 4.237511 4.730083 0.000000 36 H 9.976755 2.501386 4.709211 4.529977 1.776824 37 H 9.043429 2.479272 4.850785 4.872641 1.774744 38 H 8.676812 4.031682 2.579981 3.457965 3.467104 39 H 10.511512 4.295904 4.523062 4.587538 3.519205 40 H 13.926495 4.492664 6.144101 4.649954 6.461717 41 H 12.992838 5.783561 6.598875 6.127108 5.550951 42 H 11.790214 4.886873 3.595783 2.547119 6.814296 43 H 6.634981 5.148146 4.651371 5.356392 5.914025 44 H 10.994365 6.956056 4.761085 5.185178 7.101987 45 H 4.581163 6.839926 5.913928 7.067300 6.678326 46 H 4.599324 5.561084 4.423851 5.957695 3.807911 47 H 2.672069 8.952573 7.694231 9.104397 8.170271 48 H 2.674057 8.040060 6.640178 8.296522 6.069101 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972029 4.807060 0.000000 39 H 3.126648 4.676655 2.427351 0.000000 40 H 4.968835 6.162076 6.053189 4.949698 0.000000 41 H 4.497189 6.266455 4.782468 2.502807 4.297323 42 H 6.391030 7.161944 4.508363 5.347413 4.613611 43 H 6.816731 5.600439 6.645091 8.327422 9.339347 44 H 7.239615 8.323980 3.672049 4.670924 7.088280 45 H 7.989351 6.720013 7.451856 9.301094 11.178759 46 H 5.514518 4.932104 4.326617 5.982537 9.464869 47 H 9.719763 8.518016 8.804443 10.736540 13.278705 48 H 7.830925 7.208633 6.397852 8.050616 11.895000 41 42 43 44 45 41 H 0.000000 42 H 6.216495 0.000000 43 H 10.468842 7.588583 0.000000 44 H 5.794856 4.163030 9.281451 0.000000 45 H 11.648716 9.217533 2.264325 10.098814 0.000000 46 H 8.457004 7.930319 4.785609 7.373141 4.294282 47 H 13.193140 11.100790 4.711448 11.255839 2.455791 48 H 10.499098 10.081355 6.340746 8.908804 4.957256 46 47 48 46 H 0.000000 47 H 4.956756 0.000000 48 H 2.483904 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757860 0.0627450 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6990476403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000003 -0.000002 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3549. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2415 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3549. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2688 1946. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000001210 -0.000001077 2 9 0.000000024 -0.000001167 -0.000000179 3 9 -0.000000481 0.000000297 -0.000000282 4 8 0.000000048 0.000000579 0.000000243 5 7 -0.000000140 -0.000000474 0.000001861 6 7 -0.000000119 -0.000000148 -0.000000222 7 7 -0.000000645 0.000000366 0.000001989 8 7 0.000000067 -0.000000642 0.000001993 9 7 -0.000000579 0.000001214 0.000000276 10 6 -0.000000230 -0.000000358 0.000000494 11 6 0.000000146 -0.000000085 -0.000000956 12 6 0.000000054 -0.000000917 0.000000270 13 6 -0.000000099 0.000000227 -0.000000413 14 6 0.000000003 0.000000598 -0.000001231 15 6 0.000000326 -0.000000406 -0.000000828 16 6 0.000000412 -0.000000393 -0.000000180 17 6 0.000000143 0.000000801 0.000000381 18 6 0.000000140 -0.000000319 -0.000000580 19 6 -0.000000524 -0.000000455 -0.000000572 20 6 -0.000000315 0.000000822 -0.000000005 21 6 0.000000259 -0.000001475 0.000001418 22 6 0.000000252 -0.000001337 -0.000000841 23 6 0.000000783 0.000000350 0.000000343 24 6 0.000000081 -0.000000135 -0.000000547 25 6 -0.000000230 0.000000467 0.000001764 26 6 0.000000162 -0.000000158 -0.000000783 27 6 -0.000000056 0.000000517 -0.000000144 28 6 -0.000000349 -0.000000123 -0.000000421 29 6 -0.000000070 0.000000981 -0.000000043 30 6 -0.000000258 0.000000619 -0.000000089 31 6 0.000000663 0.000001418 -0.000000489 32 1 0.000000376 -0.000000842 -0.000000908 33 1 0.000000025 -0.000000545 0.000000626 34 1 0.000000055 -0.000001164 0.000000485 35 1 0.000000002 0.000000868 -0.000001095 36 1 0.000000064 0.000000596 -0.000001340 37 1 0.000000200 0.000000245 -0.000001904 38 1 -0.000000192 0.000000669 0.000000739 39 1 -0.000000192 0.000001201 0.000000198 40 1 0.000000262 -0.000000875 -0.000000270 41 1 -0.000000135 0.000001390 0.000000199 42 1 -0.000000057 -0.000001331 0.000001586 43 1 0.000000311 -0.000001579 -0.000000863 44 1 -0.000000431 0.000000567 0.000002684 45 1 0.000000211 -0.000000955 -0.000000587 46 1 -0.000000054 0.000000975 -0.000000275 47 1 0.000000134 -0.000000294 -0.000000421 48 1 -0.000000190 0.000001618 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002684 RMS 0.000000757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000127 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= 1.96D-11 DEPred=-1.26D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 2.86D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00126 0.00295 0.00326 0.00361 0.00538 Eigenvalues --- 0.00728 0.00967 0.01247 0.01385 0.01509 Eigenvalues --- 0.01800 0.01868 0.01973 0.02057 0.02073 Eigenvalues --- 0.02136 0.02143 0.02163 0.02175 0.02180 Eigenvalues --- 0.02184 0.02201 0.02211 0.02216 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02291 0.02349 Eigenvalues --- 0.02447 0.02481 0.02519 0.02896 0.03920 Eigenvalues --- 0.04879 0.04944 0.05351 0.05546 0.05630 Eigenvalues --- 0.05700 0.05834 0.06038 0.06568 0.06662 Eigenvalues --- 0.07003 0.08200 0.08392 0.09404 0.12618 Eigenvalues --- 0.14755 0.14871 0.15930 0.15962 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16057 0.16085 0.16171 0.17059 0.17151 Eigenvalues --- 0.17841 0.19034 0.20109 0.21964 0.22180 Eigenvalues --- 0.22708 0.22855 0.23389 0.24001 0.24133 Eigenvalues --- 0.24292 0.24640 0.24908 0.24961 0.25026 Eigenvalues --- 0.25166 0.25626 0.25882 0.26755 0.26919 Eigenvalues --- 0.27811 0.28808 0.29315 0.30682 0.31306 Eigenvalues --- 0.31951 0.33152 0.33778 0.34462 0.34504 Eigenvalues --- 0.34516 0.34546 0.34780 0.35232 0.35396 Eigenvalues --- 0.35405 0.35437 0.35468 0.35509 0.35547 Eigenvalues --- 0.35585 0.35623 0.35792 0.35904 0.36028 Eigenvalues --- 0.36356 0.41370 0.41710 0.42441 0.42873 Eigenvalues --- 0.43062 0.44410 0.45163 0.45627 0.46505 Eigenvalues --- 0.46754 0.47294 0.47604 0.47628 0.47976 Eigenvalues --- 0.48852 0.49287 0.49549 0.50396 0.52246 Eigenvalues --- 0.53500 0.54068 0.56590 0.57142 0.61692 Eigenvalues --- 0.64703 0.67393 1.27111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.46113219D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35254 0.64746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 -0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54939 0.00000 0.00000 -0.00000 0.00000 2.54939 R8 2.73477 0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 -0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 -0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 0.00000 -0.00000 2.61630 R44 2.05068 0.00000 -0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 -0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70053 0.00000 -0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 -0.00000 0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 0.00000 -0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 -0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 -0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91958 0.00000 -0.00000 0.00000 0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 0.00000 1.96778 A17 1.85584 0.00000 -0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 -0.00000 0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 -0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 -0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 0.00000 1.90761 A27 2.14864 0.00000 -0.00000 0.00000 0.00000 2.14865 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 -0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 -0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 -0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 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A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 0.00000 0.00000 1.92252 A58 2.10813 0.00000 -0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 0.00000 0.00000 -0.00000 0.00000 2.25253 A60 2.06948 0.00000 -0.00000 0.00000 0.00000 2.06948 A61 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A62 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 -0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 -0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 -0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 0.00000 -0.00000 0.00000 -0.00000 2.07147 A74 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 0.00000 0.00000 -0.00000 0.00000 2.09209 A79 2.10066 -0.00000 -0.00000 0.00000 0.00000 2.10066 A80 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 -0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 -0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 0.00000 -0.00457 D4 3.13258 0.00000 0.00001 0.00000 0.00001 3.13259 D5 -2.79617 -0.00000 -0.00001 0.00000 -0.00001 -2.79617 D6 -0.71618 0.00000 -0.00001 0.00000 -0.00001 -0.71619 D7 1.40695 -0.00000 -0.00001 0.00000 -0.00001 1.40695 D8 3.10189 -0.00000 -0.00000 -0.00000 -0.00001 3.10188 D9 0.00170 0.00000 -0.00000 0.00000 0.00000 0.00170 D10 -0.99421 -0.00000 0.00001 -0.00001 -0.00000 -0.99422 D11 1.08934 0.00000 0.00001 -0.00001 -0.00000 1.08934 D12 -3.13122 -0.00000 0.00001 -0.00001 -0.00000 -3.13122 D13 2.09613 -0.00000 0.00000 -0.00002 -0.00001 2.09611 D14 -2.10350 0.00000 0.00000 -0.00002 -0.00001 -2.10352 D15 -0.04088 -0.00000 0.00000 -0.00002 -0.00001 -0.04089 D16 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D17 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D18 -3.10160 0.00000 0.00000 0.00000 0.00001 -3.10160 D19 0.04680 0.00000 0.00001 0.00000 0.00001 0.04681 D20 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D21 -3.12479 -0.00000 -0.00000 0.00000 0.00000 -3.12479 D22 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D23 -3.13384 -0.00000 -0.00000 -0.00000 -0.00000 -3.13385 D24 0.00416 -0.00000 0.00000 -0.00001 -0.00000 0.00415 D25 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D26 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D28 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D29 3.13882 0.00000 0.00000 -0.00000 0.00000 3.13882 D30 -0.90733 -0.00000 0.00000 -0.00001 -0.00000 -0.90733 D31 1.25611 0.00000 0.00000 -0.00001 -0.00000 1.25611 D32 -2.97753 -0.00000 0.00000 -0.00001 -0.00000 -2.97754 D33 -2.97794 -0.00000 0.00000 -0.00001 -0.00000 -2.97794 D34 -0.81450 0.00000 0.00000 -0.00001 -0.00000 -0.81450 D35 1.23504 -0.00000 0.00000 -0.00001 -0.00000 1.23504 D36 1.18915 -0.00000 0.00000 -0.00001 -0.00000 1.18914 D37 -2.93060 0.00000 0.00000 -0.00001 -0.00000 -2.93061 D38 -0.88106 -0.00000 0.00000 -0.00001 -0.00000 -0.88107 D39 1.17209 0.00000 0.00000 0.00000 0.00000 1.17210 D40 -0.91222 0.00000 0.00000 0.00000 0.00001 -0.91222 D41 -3.01296 0.00000 0.00000 0.00000 0.00001 -3.01295 D42 -3.05994 -0.00000 0.00000 0.00000 0.00000 -3.05994 D43 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0.00001 -0.00001 -0.00000 1.06423 D62 -1.02693 0.00000 0.00001 -0.00001 -0.00000 -1.02693 D63 1.93055 -0.00000 0.00000 -0.00001 -0.00001 1.93054 D64 -1.23578 -0.00000 0.00001 -0.00002 -0.00001 -1.23580 D65 -2.17798 -0.00000 0.00000 -0.00001 -0.00001 -2.17799 D66 0.93887 -0.00000 0.00001 -0.00002 -0.00001 0.93885 D67 -0.10799 -0.00000 0.00000 -0.00001 -0.00001 -0.10800 D68 3.00886 -0.00000 0.00001 -0.00002 -0.00001 3.00885 D69 0.00106 0.00000 -0.00000 0.00000 0.00000 0.00106 D70 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D71 3.13635 0.00000 -0.00000 0.00000 -0.00000 3.13635 D72 -0.00485 0.00000 -0.00000 0.00000 0.00000 -0.00485 D73 3.13928 0.00000 0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12895 -0.00000 0.00000 -0.00000 -0.00000 -3.12895 D77 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 -0.00000 0.00000 0.00000 0.00281 D79 0.00222 -0.00000 -0.00000 0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 -0.00000 0.00000 -0.00000 -3.13917 D81 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D83 3.13225 0.00000 -0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 0.00000 -0.00000 -0.00000 -0.00000 0.00213 D86 -3.13455 -0.00000 -0.00001 -0.00000 -0.00001 -3.13456 D87 3.13829 0.00000 0.00000 0.00000 0.00001 3.13829 D88 0.00160 0.00000 -0.00001 0.00000 -0.00000 0.00160 D89 -3.03788 -0.00000 -0.00009 0.00000 -0.00008 -3.03797 D90 0.10448 -0.00000 -0.00009 0.00000 -0.00009 0.10439 D91 0.10936 -0.00000 -0.00009 -0.00000 -0.00009 0.10926 D92 -3.03147 -0.00000 -0.00009 -0.00000 -0.00009 -3.03156 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 -0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 -0.00000 0.00000 -0.00000 3.13830 D101 -3.13594 -0.00000 -0.00000 -0.00000 -0.00001 -3.13595 D102 0.01398 -0.00000 -0.00001 -0.00000 -0.00001 0.01397 D103 0.00489 -0.00000 -0.00000 -0.00000 -0.00001 0.00488 D104 -3.12838 -0.00000 -0.00001 0.00000 -0.00001 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 0.00000 0.00001 -0.00276 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13096 0.00000 0.00001 -0.00000 0.00001 3.13097 D112 -0.00672 0.00000 0.00001 -0.00000 0.00001 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14027 -0.00000 -0.00000 0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.852867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721298 2.571812 2 9 0 -3.563300 -1.081489 1.750265 3 9 0 -7.003154 -1.086601 -1.416439 4 8 0 -0.861111 0.262996 -1.266433 5 7 0 -2.108770 2.032588 0.713254 6 7 0 1.543374 -1.030783 0.240100 7 7 0 -1.804661 2.730427 -0.400551 8 7 0 -3.487937 3.731875 0.714489 9 7 0 8.626426 0.976663 -1.667263 10 6 0 -1.548770 -0.219167 -0.143091 11 6 0 -0.888394 -1.573950 0.260456 12 6 0 -1.411861 0.799739 1.011130 13 6 0 -3.027572 -0.455755 -0.472381 14 6 0 -0.801931 -2.522880 -0.935995 15 6 0 0.473204 -1.397059 0.874660 16 6 0 -3.961895 -0.872429 0.475514 17 6 0 -3.506028 -0.265238 -1.770077 18 6 0 2.642912 -0.977258 1.065331 19 6 0 -5.298927 -1.091073 0.190681 20 6 0 -4.839364 -0.472342 -2.107382 21 6 0 -3.115075 2.640414 1.360344 22 6 0 2.394473 -1.319104 2.371407 23 6 0 -5.715847 -0.882080 -1.115272 24 6 0 3.936038 -0.568145 0.499415 25 6 0 -2.661422 3.737620 -0.355498 26 6 0 5.118838 -0.609060 1.251259 27 6 0 3.995095 -0.122696 -0.828442 28 6 0 6.325086 -0.212464 0.699467 29 6 0 5.196971 0.275523 -1.390833 30 6 0 6.371523 0.234075 -0.628590 31 6 0 7.614808 0.643525 -1.202001 32 1 0 -1.536551 -2.017189 1.023377 33 1 0 -0.351201 1.024842 1.150434 34 1 0 -1.821681 0.405578 1.941205 35 1 0 -0.139629 -2.106790 -1.696430 36 1 0 -1.790449 -2.680099 -1.375167 37 1 0 -0.406739 -3.491425 -0.618861 38 1 0 -1.041922 1.220473 -1.327655 39 1 0 -2.795745 0.047110 -2.527380 40 1 0 -5.987952 -1.412711 0.962356 41 1 0 -5.199586 -0.321595 -3.118689 42 1 0 -3.531493 2.262196 2.283740 43 1 0 3.077079 -1.351448 3.208460 44 1 0 -2.680737 4.500098 -1.121965 45 1 0 5.103974 -0.961200 2.277600 46 1 0 3.079645 -0.093549 -1.408881 47 1 0 7.235622 -0.248684 1.288007 48 1 0 5.233701 0.620631 -2.418714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608820 4.267310 6.290358 0.000000 5 N 5.067132 3.590060 6.182227 2.933815 0.000000 6 N 2.560281 5.325531 8.705766 3.118501 4.790227 7 N 5.927983 4.716940 6.528863 2.779974 1.349082 8 N 7.147280 4.924123 6.333666 4.780940 2.188533 9 N 9.349039 12.825946 15.767172 9.522779 11.046550 10 C 3.857092 2.895985 5.667818 1.402588 2.473323 11 C 2.832666 3.101156 6.359227 2.388829 3.834248 12 C 3.665074 2.951954 6.380746 2.403895 1.447180 13 C 5.008233 2.370380 4.134545 2.416749 2.905474 14 C 3.915688 4.113242 6.383485 2.806028 5.017982 15 C 1.748712 4.142418 7.825691 3.020010 4.295942 16 C 5.219835 1.351878 3.588121 3.733421 3.453942 17 C 6.246789 3.614187 3.609651 2.743771 3.660502 18 C 2.536637 6.244764 9.960810 4.387885 5.635744 19 C 6.524278 2.333408 2.342486 4.863219 4.495270 20 C 7.390014 4.108629 2.353020 4.132120 4.656910 21 C 5.947548 3.769020 6.059564 4.199099 1.341949 22 C 1.711967 5.994776 10.134950 5.131836 5.853418 23 C 7.483952 3.589502 1.337792 4.990242 4.984958 24 C 3.977823 7.620251 11.117788 5.178962 6.584014 25 C 7.067944 5.335863 6.576423 4.017952 2.086813 26 C 4.704571 8.709289 12.421245 6.546682 7.714018 27 C 4.969549 8.043528 11.056054 4.891148 6.654265 28 C 6.078418 9.981961 13.523429 7.465403 8.727564 29 C 6.287438 9.404803 12.275955 6.059371 7.803096 30 C 6.763993 10.300018 13.462796 7.260762 8.772147 31 C 8.189153 11.689382 14.721553 8.484701 10.007280 32 H 2.771176 2.347682 6.058254 3.301317 4.101744 33 H 3.279916 3.887674 7.436095 2.584891 2.072614 34 H 3.390643 2.298057 6.352010 3.351413 2.058506 35 H 4.375466 4.965125 6.944577 2.514223 5.178663 36 H 4.786851 3.932795 5.450984 3.088253 5.164519 37 H 3.825515 4.624330 7.066258 3.836858 5.931793 38 H 5.200398 4.596735 6.392711 0.976322 2.441927 39 H 6.453559 4.490113 4.496863 2.319354 3.862094 40 H 6.927120 2.570884 2.606846 5.836094 5.194246 41 H 8.345642 5.192454 2.595332 4.753416 5.457024 42 H 5.849658 3.386125 6.079325 4.871496 2.131499 43 H 2.447901 6.803959 11.093734 6.175795 6.676136 44 H 8.004282 6.338986 7.069739 4.613561 3.127904 45 H 4.436945 8.684134 12.658759 7.045641 7.964522 46 H 4.894648 7.421923 10.131586 3.959415 5.995295 47 H 6.780632 10.840848 14.517537 8.505532 9.635985 48 H 7.110597 9.882552 12.395960 6.213082 8.106462 6 7 8 9 10 6 N 0.000000 7 N 5.076068 0.000000 8 N 6.944209 2.253803 0.000000 9 N 7.605097 10.653066 12.649969 0.000000 10 C 3.219768 2.971845 4.484032 10.357978 0.000000 11 C 2.491774 4.450183 5.925837 10.037605 1.560251 12 C 3.560718 2.423776 3.604928 10.390971 1.545683 13 C 4.661741 3.413564 4.376853 11.802340 1.533383 14 C 3.018279 5.374885 7.004333 10.083425 2.548246 15 C 1.296954 4.883745 6.482457 8.864026 2.551788 16 C 5.512574 4.289722 4.634799 12.902575 2.575383 17 C 5.488473 3.707325 4.706412 12.196283 2.545598 18 C 1.375811 5.972993 7.738626 6.862019 4.427774 19 C 6.842745 5.211844 5.178310 14.200104 3.864623 20 C 6.823625 4.730795 5.240683 13.550675 3.840644 21 C 6.036041 2.196824 1.321908 12.239171 3.590380 22 C 2.313000 6.458728 7.928461 7.772943 4.804344 23 C 7.386165 5.372002 5.440606 14.472747 4.330026 24 C 2.450739 6.681777 8.582064 5.392648 5.533328 25 C 6.385352 1.323068 1.352047 11.694406 4.115735 26 C 3.739551 7.862282 9.654450 4.830679 6.822992 27 C 2.824419 6.477698 8.557694 4.833367 5.586900 28 C 4.872929 8.715700 10.576079 3.508789 7.918810 29 C 4.208937 7.485323 9.581564 3.511292 6.877979 30 C 5.066114 8.551828 10.547389 2.591305 7.948092 31 C 6.461058 9.681109 11.682541 1.162248 9.264809 32 H 3.327529 4.963799 6.079067 10.931092 2.143287 33 H 2.940019 2.725274 4.166196 9.409543 2.157529 34 H 4.034909 3.299853 3.917332 11.068429 2.192961 35 H 2.782164 5.277338 7.149385 9.292591 2.821642 36 H 4.055084 5.497624 6.954247 11.043936 2.762718 37 H 3.255074 6.380696 7.965404 10.132177 3.498323 38 H 3.769584 1.929055 4.057152 9.677382 1.932007 39 H 5.258208 3.564525 4.956444 11.492165 2.703828 40 H 7.575513 6.043428 5.725232 15.040081 4.727885 41 H 7.566499 5.313062 5.835548 13.962474 4.710959 42 H 6.385487 3.225927 2.150442 12.848268 3.997231 43 H 3.356522 7.315603 8.669458 7.745193 5.823524 44 H 7.091473 2.102305 2.148093 11.855964 4.950859 45 H 4.102940 8.278275 9.914091 5.632488 7.118241 46 H 2.440835 5.731318 7.891495 5.654988 4.800023 47 H 5.840504 9.667112 11.452881 3.488471 8.900250 48 H 4.838903 7.619893 9.775672 3.493138 7.203169 11 12 13 14 15 11 C 0.000000 12 C 2.543998 0.000000 13 C 2.522596 2.527369 0.000000 14 C 1.529523 3.899116 3.072689 0.000000 15 C 1.504156 2.897933 3.867299 2.484334 0.000000 16 C 3.159871 3.096079 1.394662 3.834282 4.483821 17 C 3.561994 3.640718 1.396149 3.620052 4.910188 18 C 3.670694 4.427397 5.898383 4.273313 2.218158 19 C 4.437436 4.399727 2.449967 4.852056 5.820563 20 C 4.736070 4.805318 2.440511 4.677362 6.162065 21 C 4.891700 2.531991 3.599000 6.106015 5.423359 22 C 3.911301 4.563773 6.183128 4.754470 2.436720 23 C 5.067111 5.086689 2.796764 5.183719 6.521456 24 C 4.933953 5.543734 7.031990 5.322569 3.580381 25 C 5.633454 3.472783 4.210952 6.556564 6.140366 26 C 6.164377 6.685238 8.328171 6.595627 4.727017 27 C 5.209636 5.785333 7.039571 5.365063 4.114399 28 C 7.353956 7.809099 9.428925 7.668580 5.973147 29 C 6.571071 7.051304 8.307913 6.635116 5.499452 30 C 7.534305 7.974316 9.425670 7.691147 6.301629 31 C 8.908447 9.295326 10.723852 8.996575 7.712264 32 H 1.094813 2.819713 2.626502 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573188 34 H 2.759434 1.090117 2.832219 4.230135 3.107011 35 H 2.161937 4.171015 3.544634 1.090888 2.736748 36 H 2.170837 4.236392 2.700593 1.093050 3.439774 37 H 2.163770 4.699067 4.013168 1.093083 2.718690 38 H 3.217836 2.404951 2.735697 3.771430 3.741293 39 H 3.746712 3.873324 2.128294 3.621138 4.934118 40 H 5.150160 5.083102 3.426089 5.633030 6.461770 41 H 5.619020 5.714862 3.426162 5.380443 7.020256 42 H 5.078943 2.872483 3.903511 6.380764 5.604752 43 H 4.946232 5.441181 7.184541 5.796161 3.496980 44 H 6.482102 4.455648 5.010263 7.272325 6.979278 45 H 6.352386 6.867383 8.598832 6.902590 4.858214 46 H 4.552319 5.179579 6.189210 4.603466 3.702328 47 H 8.295290 8.715206 10.415133 8.644097 6.871676 48 H 7.033790 7.480602 8.555434 6.964839 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631919 6.808523 0.000000 19 C 1.384410 2.782277 7.990669 0.000000 20 C 2.757058 1.390845 8.142819 2.423864 0.000000 21 C 3.720228 4.288962 6.806542 4.478987 4.968656 22 C 6.648108 7.285495 1.372740 7.999748 8.550143 23 C 2.367920 2.385909 8.639037 1.386728 1.385781 24 C 7.903829 7.786315 1.469629 9.254910 9.154903 25 C 4.861518 4.328656 7.237734 5.529107 5.053346 26 C 9.117612 9.145218 2.510049 10.482700 10.510230 27 C 8.097906 7.561339 2.478921 9.399746 8.933398 28 C 10.310561 10.136678 3.778514 11.668269 11.514811 29 C 9.417317 8.728026 3.758380 10.701993 10.089636 30 C 10.450977 9.955819 4.270742 11.773981 11.330041 31 C 11.795432 11.172357 5.699779 13.103929 12.536796 32 H 2.737321 3.840776 4.307102 3.963149 4.805911 33 H 4.134279 4.488500 3.602826 5.466098 5.744435 34 H 2.891724 4.130452 4.755207 4.170796 5.125252 35 H 4.566257 3.837888 4.079915 5.586701 4.992776 36 H 3.377554 2.988431 5.339513 4.157680 3.834867 37 H 4.549278 4.619434 4.296267 5.509134 5.565853 38 H 4.019689 2.911167 4.912679 5.076484 4.230149 39 H 3.350049 1.084237 6.598174 3.866424 2.150025 40 H 2.152633 3.865595 8.642456 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644283 4.777238 7.078267 4.330028 5.335745 43 H 7.566083 8.324842 2.218450 8.906867 9.576068 44 H 5.749552 4.879507 7.945246 6.311827 5.509617 45 H 9.243666 9.539402 2.743479 10.610959 10.878281 46 H 7.330817 6.597805 2.663344 8.588022 7.958774 47 H 11.244269 11.168492 4.655469 12.610658 12.545277 48 H 9.755243 8.808426 4.626447 10.985224 10.136970 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029976 8.838847 0.000000 24 C 7.794501 2.538645 9.791050 0.000000 25 C 2.086570 7.653008 5.590026 7.924454 0.000000 26 C 8.852588 3.030027 11.093485 1.402127 9.055813 27 C 7.935999 3.772588 9.744811 1.401826 7.709406 28 C 9.883942 4.412454 12.195316 2.423649 9.872864 29 C 9.069277 4.954925 10.977503 2.423791 8.649414 30 C 9.987085 5.218168 12.148547 2.801346 9.692446 31 C 11.210868 6.623674 13.417949 4.230402 10.765263 32 H 4.929356 4.213959 4.829991 5.685375 6.023658 33 H 3.208292 3.810981 6.127741 4.619724 3.868348 34 H 2.646651 4.575539 5.115139 6.014834 4.133100 35 H 6.382249 4.856894 5.738630 4.878548 6.504972 36 H 6.127440 5.779507 4.325410 6.384910 6.556328 37 H 6.989406 4.637615 5.936475 5.353113 7.577074 38 H 3.679611 5.651666 5.129465 5.596198 3.147046 39 H 4.684186 7.266568 3.374083 7.406546 4.284271 40 H 4.983938 8.500543 2.161515 9.970616 6.271240 41 H 5.760244 9.423688 2.143443 9.829094 5.527632 42 H 1.081255 6.924627 5.119683 8.182828 3.146343 43 H 7.595609 1.080581 9.809716 2.947932 8.457589 44 H 3.131922 8.474935 6.178979 8.491035 1.081304 45 H 9.020297 2.734646 11.339593 2.163448 9.450582 46 H 7.315580 4.032620 8.835648 2.144818 6.981928 47 H 10.746584 5.075065 13.187779 3.407519 10.795519 48 H 9.384182 5.896529 11.128779 3.407726 8.735299 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787337 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133306 8.072625 7.511674 8.386585 33 H 5.709739 4.911525 6.804932 6.148311 6.998946 34 H 7.048143 6.464125 8.264000 7.770513 8.588472 35 H 6.211565 4.667545 7.149918 5.852188 7.001074 36 H 7.676299 6.349153 8.732425 7.586830 8.698712 37 H 6.506718 5.546927 7.603094 6.796131 7.734616 38 H 6.924807 5.236875 7.774017 6.310365 7.511381 39 H 8.794845 7.002195 9.678299 8.076349 9.363715 40 H 11.139574 10.224105 12.374191 11.553793 12.569791 41 H 11.209324 9.477708 12.141181 10.556061 11.849047 42 H 9.172696 8.486632 10.285232 9.676540 10.519727 43 H 2.924133 4.318468 4.259328 5.319255 5.300019 44 H 9.621282 8.125461 10.326214 8.943020 10.019271 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871971 2.149328 3.398920 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314844 3.267284 0.000000 34 H 9.949055 2.606436 1.780764 0.000000 35 H 8.242571 3.058884 4.237513 4.730083 0.000000 36 H 9.976739 2.501386 4.709213 4.529979 1.776824 37 H 9.043399 2.479273 4.850789 4.872642 1.774744 38 H 8.676844 4.031683 2.579979 3.457966 3.467104 39 H 10.511515 4.295902 4.523060 4.587543 3.519192 40 H 13.926508 4.492671 6.144103 4.649961 6.461716 41 H 12.992837 5.783561 6.598874 6.127116 5.550937 42 H 11.790271 4.886865 3.595788 2.547119 6.814289 43 H 6.634988 5.148143 4.651379 5.356392 5.914026 44 H 10.994444 6.956054 4.761087 5.185180 7.101987 45 H 4.581163 6.839938 5.913865 7.067244 6.678372 46 H 4.599324 5.561072 4.423979 5.957785 3.807827 47 H 2.672070 8.952578 7.694198 9.104366 8.170297 48 H 2.674057 8.040050 6.640281 8.296600 6.069036 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972029 4.807060 0.000000 39 H 3.126641 4.676646 2.427347 0.000000 40 H 4.968834 6.162081 6.053183 4.949699 0.000000 41 H 4.497179 6.266446 4.782462 2.502806 4.297323 42 H 6.391019 7.161937 4.508362 5.347411 4.613588 43 H 6.816729 5.600436 6.645096 8.327418 9.339354 44 H 7.239611 8.323979 3.672052 4.670923 7.088257 45 H 7.989392 6.720080 7.451819 9.301079 11.178754 46 H 5.514453 4.931993 4.326727 5.982561 9.464896 47 H 9.719787 8.518051 8.804422 10.736526 13.278702 48 H 7.830869 7.208539 6.397943 8.050636 11.895025 41 42 43 44 45 41 H 0.000000 42 H 6.216490 0.000000 43 H 10.468839 7.588594 0.000000 44 H 5.794845 4.163030 9.281467 0.000000 45 H 11.648706 9.217462 2.264309 10.098740 0.000000 46 H 8.457015 7.930456 4.785619 7.373325 4.294283 47 H 13.193130 11.100756 4.711445 11.255802 2.455789 48 H 10.499106 10.081490 6.340758 8.908993 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483904 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757867 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983762833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000003 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2533 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2296 2161. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000001146 -0.000001009 2 9 0.000000128 -0.000001112 -0.000000326 3 9 -0.000000347 0.000000334 -0.000000244 4 8 0.000000202 0.000000547 0.000000098 5 7 -0.000000290 -0.000000439 0.000001403 6 7 -0.000000057 0.000000026 -0.000000261 7 7 -0.000000106 0.000000513 0.000001823 8 7 0.000000263 -0.000000426 0.000002171 9 7 -0.000000345 0.000001320 0.000000164 10 6 -0.000000144 -0.000000225 0.000000421 11 6 0.000000062 -0.000000021 -0.000000859 12 6 0.000000104 -0.000000874 0.000000323 13 6 -0.000000178 0.000000086 -0.000000131 14 6 -0.000000003 0.000000521 -0.000001275 15 6 0.000000295 -0.000000625 -0.000000851 16 6 0.000000310 -0.000000529 -0.000000052 17 6 -0.000000050 0.000000820 0.000000121 18 6 0.000000189 -0.000000508 -0.000000622 19 6 -0.000000356 -0.000000410 -0.000000515 20 6 -0.000000324 0.000000826 0.000000029 21 6 0.000000021 -0.000001356 0.000001657 22 6 0.000000273 -0.000001249 -0.000000850 23 6 0.000000595 0.000000316 0.000000215 24 6 -0.000000018 -0.000000084 -0.000000583 25 6 -0.000000534 -0.000000110 0.000001925 26 6 0.000000268 -0.000000296 -0.000000738 27 6 -0.000000051 0.000000693 -0.000000230 28 6 -0.000000175 -0.000000091 -0.000000489 29 6 -0.000000034 0.000001011 0.000000036 30 6 -0.000000101 0.000000662 -0.000000141 31 6 0.000000082 0.000001194 -0.000000202 32 1 0.000000264 -0.000000770 -0.000000953 33 1 -0.000000037 -0.000000565 0.000000663 34 1 0.000000019 -0.000001152 0.000000446 35 1 0.000000028 0.000000898 -0.000001099 36 1 0.000000066 0.000000614 -0.000001305 37 1 0.000000182 0.000000292 -0.000001866 38 1 -0.000000135 0.000000713 0.000000795 39 1 -0.000000161 0.000001189 0.000000225 40 1 0.000000256 -0.000000877 -0.000000273 41 1 -0.000000155 0.000001394 0.000000181 42 1 -0.000000126 -0.000001351 0.000001629 43 1 0.000000324 -0.000001526 -0.000000853 44 1 -0.000000365 0.000000465 0.000002703 45 1 0.000000206 -0.000000990 -0.000000651 46 1 -0.000000021 0.000000984 -0.000000233 47 1 0.000000096 -0.000000326 -0.000000451 48 1 -0.000000225 0.000001640 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002703 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000084 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= -6.46D-11 DEPred=-6.85D-11 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.87D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00143 0.00285 0.00352 0.00378 0.00525 Eigenvalues --- 0.00713 0.00969 0.01226 0.01368 0.01504 Eigenvalues --- 0.01801 0.01858 0.01962 0.02056 0.02073 Eigenvalues --- 0.02136 0.02143 0.02156 0.02172 0.02182 Eigenvalues --- 0.02184 0.02200 0.02211 0.02219 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02293 0.02415 Eigenvalues --- 0.02447 0.02469 0.02522 0.02893 0.03915 Eigenvalues --- 0.04871 0.04925 0.05373 0.05543 0.05628 Eigenvalues --- 0.05697 0.05851 0.06028 0.06571 0.06700 Eigenvalues --- 0.06965 0.08114 0.08388 0.09405 0.12654 Eigenvalues --- 0.14646 0.14936 0.15948 0.15963 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16095 0.16193 0.16972 0.17140 Eigenvalues --- 0.17781 0.18977 0.20428 0.21946 0.22151 Eigenvalues --- 0.22687 0.22839 0.23346 0.23952 0.24126 Eigenvalues --- 0.24227 0.24648 0.24866 0.24954 0.25022 Eigenvalues --- 0.25116 0.25718 0.25907 0.26785 0.26893 Eigenvalues --- 0.27782 0.28812 0.29394 0.30897 0.31483 Eigenvalues --- 0.31889 0.33139 0.33470 0.34451 0.34506 Eigenvalues --- 0.34514 0.34540 0.34778 0.35219 0.35326 Eigenvalues --- 0.35399 0.35408 0.35455 0.35495 0.35554 Eigenvalues --- 0.35573 0.35628 0.35757 0.35890 0.36055 Eigenvalues --- 0.36217 0.40945 0.41689 0.42438 0.42727 Eigenvalues --- 0.43087 0.44386 0.44959 0.45591 0.46468 Eigenvalues --- 0.46734 0.46821 0.47545 0.47630 0.47727 Eigenvalues --- 0.48844 0.49334 0.49567 0.50510 0.52150 Eigenvalues --- 0.53498 0.54067 0.56507 0.57003 0.61326 Eigenvalues --- 0.64668 0.66884 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.64993675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75390 0.24610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54939 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 -0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 -0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 -0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 -0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 -0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 -0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 -0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 -0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 -0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 -0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 -0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91958 0.00000 -0.00000 0.00000 0.00000 1.91958 A13 1.90684 0.00000 -0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.96778 0.00000 -0.00000 -0.00000 -0.00000 1.96778 A17 1.85584 0.00000 -0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 -0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 -0.00000 0.00000 -0.00000 1.90761 A27 2.14865 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 -0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 -0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 -0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 0.00000 1.90059 A34 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.161757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721287 2.571816 2 9 0 -3.563298 -1.081489 1.750266 3 9 0 -7.003155 -1.086603 -1.416434 4 8 0 -0.861110 0.262992 -1.266434 5 7 0 -2.108770 2.032589 0.713250 6 7 0 1.543374 -1.030783 0.240101 7 7 0 -1.804660 2.730425 -0.400556 8 7 0 -3.487935 3.731877 0.714481 9 7 0 8.626426 0.976664 -1.667260 10 6 0 -1.548770 -0.219168 -0.143091 11 6 0 -0.888394 -1.573951 0.260458 12 6 0 -1.411862 0.799739 1.011128 13 6 0 -3.027572 -0.455757 -0.472381 14 6 0 -0.801930 -2.522880 -0.935994 15 6 0 0.473204 -1.397058 0.874662 16 6 0 -3.961894 -0.872430 0.475516 17 6 0 -3.506030 -0.265241 -1.770076 18 6 0 2.642912 -0.977256 1.065332 19 6 0 -5.298927 -1.091074 0.190684 20 6 0 -4.839366 -0.472345 -2.107380 21 6 0 -3.115075 2.640417 1.360337 22 6 0 2.394472 -1.319097 2.371410 23 6 0 -5.715848 -0.882082 -1.115269 24 6 0 3.936038 -0.568145 0.499416 25 6 0 -2.661423 3.737617 -0.355509 26 6 0 5.118842 -0.609082 1.251253 27 6 0 3.995092 -0.122675 -0.828434 28 6 0 6.325089 -0.212486 0.699461 29 6 0 5.196968 0.275546 -1.390825 30 6 0 6.371523 0.234076 -0.628588 31 6 0 7.614808 0.643527 -1.201999 32 1 0 -1.536550 -2.017190 1.023379 33 1 0 -0.351202 1.024843 1.150432 34 1 0 -1.821683 0.405581 1.941204 35 1 0 -0.139629 -2.106790 -1.696429 36 1 0 -1.790448 -2.680103 -1.375165 37 1 0 -0.406735 -3.491425 -0.618860 38 1 0 -1.041921 1.220470 -1.327658 39 1 0 -2.795747 0.047106 -2.527380 40 1 0 -5.987951 -1.412711 0.962360 41 1 0 -5.199588 -0.321599 -3.118687 42 1 0 -3.531493 2.262202 2.283735 43 1 0 3.077078 -1.351436 3.208464 44 1 0 -2.680737 4.500094 -1.121978 45 1 0 5.103980 -0.961241 2.277587 46 1 0 3.079639 -0.093511 -1.408868 47 1 0 7.235629 -0.248724 1.287996 48 1 0 5.233696 0.620671 -2.418700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735250 4.675535 0.000000 4 O 4.608816 4.267310 6.290360 0.000000 5 N 5.067125 3.590061 6.182226 2.933815 0.000000 6 N 2.560281 5.325530 8.705767 3.118500 4.790227 7 N 5.927977 4.716941 6.528864 2.779974 1.349082 8 N 7.147273 4.924126 6.333666 4.780940 2.188533 9 N 9.349038 12.825945 15.767174 9.522779 11.046548 10 C 3.857088 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101155 6.359228 2.388828 3.834249 12 C 3.665068 2.951953 6.380745 2.403895 1.447180 13 C 5.008230 2.370380 4.134545 2.416750 2.905474 14 C 3.915691 4.113242 6.383488 2.806026 5.017981 15 C 1.748712 4.142417 7.825691 3.020008 4.295942 16 C 5.219831 1.351878 3.588121 3.733421 3.453943 17 C 6.246788 3.614188 3.609651 2.743773 3.660501 18 C 2.536637 6.244762 9.960810 4.387883 5.635744 19 C 6.524275 2.333409 2.342486 4.863221 4.495270 20 C 7.390012 4.108629 2.353020 4.132122 4.656909 21 C 5.947542 3.769022 6.059563 4.199099 1.341949 22 C 1.711967 5.994773 10.134950 5.131834 5.853416 23 C 7.483950 3.589502 1.337792 4.990244 4.984957 24 C 3.977823 7.620250 11.117789 5.178962 6.584014 25 C 7.067938 5.335864 6.576419 4.017950 2.086813 26 C 4.704571 8.709290 12.421247 6.546685 7.714029 27 C 4.969549 8.043524 11.056054 4.891143 6.654252 28 C 6.078417 9.981962 13.523431 7.465406 8.727573 29 C 6.287438 9.404800 12.275956 6.059367 7.803085 30 C 6.763992 10.300017 13.462798 7.260762 8.772146 31 C 8.189153 11.689380 14.721555 8.484701 10.007279 32 H 2.771177 2.347683 6.058255 3.301317 4.101746 33 H 3.279909 3.887673 7.436094 2.584891 2.072614 34 H 3.390638 2.298055 6.352007 3.351413 2.058506 35 H 4.375469 4.965125 6.944579 2.514219 5.178660 36 H 4.786853 3.932796 5.450987 3.088252 5.164520 37 H 3.825521 4.624332 7.066262 3.836855 5.931793 38 H 5.200393 4.596735 6.392713 0.976322 2.441927 39 H 6.453558 4.490113 4.496863 2.319357 3.862093 40 H 6.927116 2.570884 2.606847 5.836095 5.194246 41 H 8.345640 5.192454 2.595332 4.753418 5.457022 42 H 5.849654 3.386129 6.079324 4.871497 2.131499 43 H 2.447902 6.803956 11.093733 6.175792 6.676132 44 H 8.004276 6.338987 7.069737 4.613560 3.127905 45 H 4.436945 8.684137 12.658761 7.045646 7.964542 46 H 4.894648 7.421917 10.131586 3.959405 5.995271 47 H 6.780632 10.840850 14.517540 8.505536 9.636001 48 H 7.110596 9.882547 12.395960 6.213075 8.106443 6 7 8 9 10 6 N 0.000000 7 N 5.076067 0.000000 8 N 6.944209 2.253803 0.000000 9 N 7.605097 10.653064 12.649965 0.000000 10 C 3.219768 2.971846 4.484032 10.357979 0.000000 11 C 2.491774 4.450183 5.925838 10.037606 1.560251 12 C 3.560718 2.423776 3.604929 10.390971 1.545683 13 C 4.661742 3.413565 4.376854 11.802341 1.533383 14 C 3.018278 5.374884 7.004333 10.083425 2.548246 15 C 1.296954 4.883744 6.482457 8.864026 2.551788 16 C 5.512574 4.289723 4.634801 12.902575 2.575382 17 C 5.488474 3.707326 4.706411 12.196286 2.545599 18 C 1.375811 5.972992 7.738625 6.862019 4.427774 19 C 6.842745 5.211845 5.178312 14.200104 3.864622 20 C 6.823627 4.730795 5.240682 13.550678 3.840644 21 C 6.036041 2.196824 1.321908 12.239169 3.590381 22 C 2.313000 6.458725 7.928459 7.772942 4.804343 23 C 7.386166 5.372003 5.440606 14.472749 4.330026 24 C 2.450739 6.681776 8.582064 5.392648 5.533328 25 C 6.385351 1.323068 1.352047 11.694404 4.115734 26 C 3.739549 7.862293 9.654463 4.830679 6.822996 27 C 2.824420 6.477683 8.557677 4.833367 5.586896 28 C 4.872928 8.715709 10.576089 3.508789 7.918813 29 C 4.208938 7.485309 9.581548 3.511292 6.877976 30 C 5.066115 8.551826 10.547386 2.591305 7.948093 31 C 6.461059 9.681107 11.682538 1.162248 9.264809 32 H 3.327529 4.963801 6.079070 10.931092 2.143288 33 H 2.940020 2.725274 4.166195 9.409544 2.157530 34 H 4.034910 3.299853 3.917332 11.068430 2.192961 35 H 2.782164 5.277335 7.149382 9.292591 2.821641 36 H 4.055084 5.497624 6.954248 11.043936 2.762718 37 H 3.255072 6.380695 7.965405 10.132174 3.498323 38 H 3.769583 1.929055 4.057151 9.677381 1.932007 39 H 5.258210 3.564525 4.956443 11.492168 2.703829 40 H 7.575512 6.043430 5.725235 15.040081 4.727885 41 H 7.566501 5.313062 5.835546 13.962478 4.710959 42 H 6.385489 3.225927 2.150442 12.848267 3.997233 43 H 3.356522 7.315598 8.669453 7.745192 5.823523 44 H 7.091472 2.102305 2.148093 11.855962 4.950859 45 H 4.102938 8.278294 9.914114 5.632489 7.118247 46 H 2.440838 5.731290 7.891465 5.654988 4.800016 47 H 5.840502 9.667128 11.452900 3.488471 8.900255 48 H 4.838905 7.619870 9.775646 3.493138 7.203164 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897932 3.867299 2.484334 0.000000 16 C 3.159871 3.096078 1.394662 3.834283 4.483820 17 C 3.561995 3.640717 1.396149 3.620053 4.910188 18 C 3.670694 4.427397 5.898383 4.273312 2.218158 19 C 4.437437 4.399726 2.449967 4.852057 5.820563 20 C 4.736071 4.805317 2.440510 4.677363 6.162066 21 C 4.891701 2.531991 3.599000 6.106015 5.423359 22 C 3.911301 4.563771 6.183127 4.754471 2.436720 23 C 5.067112 5.086687 2.796763 5.183720 6.521456 24 C 4.933953 5.543734 7.031991 5.322568 3.580381 25 C 5.633453 3.472783 4.210951 6.556562 6.140365 26 C 6.164376 6.685247 8.328174 6.595620 4.727016 27 C 5.209637 5.785325 7.039569 5.365069 4.114399 28 C 7.353955 7.809107 9.428928 7.668575 5.973146 29 C 6.571073 7.051296 8.307912 6.635121 5.499452 30 C 7.534306 7.974317 9.425671 7.691146 6.301629 31 C 8.908447 9.295327 10.723853 8.996575 7.712264 32 H 1.094813 2.819714 2.626503 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573187 34 H 2.759435 1.090117 2.832218 4.230136 3.107012 35 H 2.161937 4.171014 3.544633 1.090888 2.736749 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699067 4.013169 1.093083 2.718690 38 H 3.217836 2.404951 2.735698 3.771428 3.741292 39 H 3.746713 3.873324 2.128294 3.621139 4.934120 40 H 5.150160 5.083100 3.426089 5.633031 6.461769 41 H 5.619021 5.714862 3.426162 5.380445 7.020257 42 H 5.078946 2.872484 3.903513 6.380767 5.604754 43 H 4.946233 5.441178 7.184540 5.796163 3.496981 44 H 6.482101 4.455649 5.010262 7.272322 6.979277 45 H 6.352383 6.867399 8.598836 6.902578 4.858212 46 H 4.552322 5.179561 6.189205 4.603479 3.702330 47 H 8.295288 8.715218 10.415138 8.644089 6.871675 48 H 7.033792 7.480589 8.555431 6.964848 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631918 6.808524 0.000000 19 C 1.384410 2.782277 7.990668 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720229 4.288961 6.806541 4.478987 4.968654 22 C 6.648106 7.285495 1.372740 7.999747 8.550143 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903828 7.786316 1.469629 9.254910 9.154904 25 C 4.861518 4.328653 7.237734 5.529106 5.053342 26 C 9.117614 9.145221 2.510049 10.482702 10.510233 27 C 8.097904 7.561339 2.478921 9.399744 8.933398 28 C 10.310563 10.136681 3.778513 11.668271 11.514814 29 C 9.417315 8.728027 3.758380 10.701992 10.089637 30 C 10.450977 9.955821 4.270741 11.773982 11.330044 31 C 11.795432 11.172359 5.699778 13.103930 12.536799 32 H 2.737321 3.840777 4.307102 3.963150 4.805911 33 H 4.134278 4.488500 3.602827 5.466097 5.744434 34 H 2.891722 4.130451 4.755208 4.170794 5.125250 35 H 4.566257 3.837888 4.079915 5.586702 4.992776 36 H 3.377555 2.988433 5.339513 4.157682 3.834870 37 H 4.549280 4.619436 4.296265 5.509137 5.565855 38 H 4.019690 2.911169 4.912678 5.076485 4.230150 39 H 3.350049 1.084237 6.598175 3.866424 2.150025 40 H 2.152633 3.865596 8.642455 1.083369 3.409815 41 H 3.841040 2.165656 8.912952 3.399102 1.084079 42 H 3.644286 4.777238 7.078268 4.330029 5.335744 43 H 7.566081 8.324842 2.218450 8.906865 9.576068 44 H 5.749553 4.879504 7.945246 6.311827 5.509614 45 H 9.243669 9.539406 2.743478 10.610961 10.878285 46 H 7.330812 6.597803 2.663345 8.588019 7.958773 47 H 11.244272 11.168496 4.655468 12.610660 12.545281 48 H 9.755240 8.808425 4.626447 10.985222 10.136970 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029974 8.838846 0.000000 24 C 7.794502 2.538645 9.791051 0.000000 25 C 2.086570 7.653007 5.590023 7.924454 0.000000 26 C 8.852600 3.030027 11.093487 1.402127 9.055827 27 C 7.935986 3.772587 9.744810 1.401826 7.709390 28 C 9.883953 4.412454 12.195318 2.423649 9.872876 29 C 9.069265 4.954924 10.977503 2.423791 8.649400 30 C 9.987084 5.218167 12.148548 2.801346 9.692445 31 C 11.210867 6.623673 13.417951 4.230402 10.765262 32 H 4.929359 4.213959 4.829992 5.685375 6.023659 33 H 3.208292 3.810979 6.127740 4.619725 3.868349 34 H 2.646651 4.575539 5.115136 6.014836 4.133100 35 H 6.382247 4.856896 5.738631 4.878548 6.504967 36 H 6.127441 5.779508 4.325412 6.384909 6.556326 37 H 6.989407 4.637616 5.936479 5.353110 7.577072 38 H 3.679611 5.651663 5.129466 5.596197 3.147044 39 H 4.684184 7.266569 3.374083 7.406549 4.284266 40 H 4.983938 8.500541 2.161516 9.970615 6.271239 41 H 5.760242 9.423689 2.143443 9.829096 5.527627 42 H 1.081255 6.924627 5.119683 8.182829 3.146343 43 H 7.595605 1.080581 9.809715 2.947931 8.457585 44 H 3.131922 8.474933 6.178977 8.491035 1.081304 45 H 9.020319 2.734647 11.339595 2.163448 9.450606 46 H 7.315555 4.032619 8.835646 2.144818 6.981898 47 H 10.746601 5.075065 13.187782 3.407519 10.795539 48 H 9.384161 5.896528 11.128778 3.407726 8.735274 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133307 8.072623 7.511676 8.386585 33 H 5.709750 4.911514 6.804941 6.148302 6.998947 34 H 7.048153 6.464118 8.264008 7.770507 8.588474 35 H 6.211559 4.667552 7.149913 5.852194 7.001074 36 H 7.676293 6.349159 8.732420 7.586836 8.698712 37 H 6.506705 5.546934 7.603083 6.796137 7.734613 38 H 6.924813 5.236866 7.774022 6.310357 7.511380 39 H 8.794849 7.002195 9.678303 8.076350 9.363718 40 H 11.139574 10.224103 12.374192 11.553791 12.569790 41 H 11.209327 9.477709 12.141184 10.556063 11.849050 42 H 9.172709 8.486620 10.285243 9.676529 10.519727 43 H 2.924134 4.318466 4.259328 5.319253 5.300017 44 H 9.621296 8.125445 10.326227 8.943004 10.019270 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314845 3.267286 0.000000 34 H 9.949056 2.606439 1.780764 0.000000 35 H 8.242572 3.058884 4.237512 4.730083 0.000000 36 H 9.976740 2.501385 4.709213 4.529980 1.776824 37 H 9.043397 2.479274 4.850789 4.872644 1.774744 38 H 8.676844 4.031683 2.579980 3.457966 3.467100 39 H 10.511518 4.295903 4.523061 4.587543 3.519192 40 H 13.926508 4.492671 6.144101 4.649958 6.461716 41 H 12.992841 5.783562 6.598874 6.127114 5.550938 42 H 11.790271 4.886870 3.595788 2.547120 6.814290 43 H 6.634986 5.148144 4.651375 5.356390 5.914029 44 H 10.994443 6.956055 4.761088 5.185180 7.101981 45 H 4.581163 6.839934 5.913883 7.067260 6.678362 46 H 4.599324 5.561076 4.423958 5.957771 3.807843 47 H 2.672070 8.952576 7.694212 9.104378 8.170290 48 H 2.674057 8.040052 6.640266 8.296589 6.069047 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972029 4.807058 0.000000 39 H 3.126642 4.676647 2.427349 0.000000 40 H 4.968837 6.162084 6.053184 4.949699 0.000000 41 H 4.497182 6.266448 4.782463 2.502806 4.297323 42 H 6.391022 7.161941 4.508362 5.347411 4.613589 43 H 6.816730 5.600438 6.645092 8.327419 9.339351 44 H 7.239609 8.323976 3.672051 4.670919 7.088257 45 H 7.989382 6.720060 7.451829 9.301084 11.178756 46 H 5.514466 4.932011 4.326708 5.982559 9.464893 47 H 9.719779 8.518036 8.804431 10.736532 13.278704 48 H 7.830879 7.208551 6.397929 8.050636 11.895022 41 42 43 44 45 41 H 0.000000 42 H 6.216488 0.000000 43 H 10.468840 7.588591 0.000000 44 H 5.794840 4.163030 9.281463 0.000000 45 H 11.648710 9.217485 2.264313 10.098765 0.000000 46 H 8.457015 7.930433 4.785617 7.373293 4.294283 47 H 13.193134 11.100773 4.711445 11.255823 2.455789 48 H 10.499108 10.081471 6.340755 8.908965 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757869 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6985758346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2475 693. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2296 2161. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000001558 -0.000000964 2 9 0.000000123 -0.000001157 -0.000000273 3 9 -0.000000173 0.000000344 -0.000000185 4 8 -0.000000058 0.000000589 0.000000167 5 7 -0.000000231 -0.000000325 0.000001482 6 7 -0.000000038 -0.000000280 -0.000000515 7 7 -0.000000375 -0.000000109 0.000001310 8 7 -0.000000462 -0.000000962 0.000002020 9 7 -0.000000229 0.000001356 0.000000108 10 6 -0.000000061 -0.000000100 0.000000218 11 6 0.000000084 -0.000000165 -0.000000769 12 6 0.000000067 -0.000000698 0.000000424 13 6 -0.000000076 0.000000090 -0.000000135 14 6 0.000000057 0.000000463 -0.000001313 15 6 0.000000215 -0.000000194 -0.000000789 16 6 0.000000207 -0.000000471 -0.000000199 17 6 -0.000000072 0.000000780 0.000000146 18 6 0.000000110 -0.000000462 -0.000000616 19 6 -0.000000136 -0.000000422 -0.000000337 20 6 -0.000000132 0.000000861 0.000000061 21 6 0.000000141 -0.000000897 0.000001752 22 6 0.000000195 -0.000001035 -0.000000728 23 6 0.000000239 0.000000293 0.000000049 24 6 0.000000067 -0.000000077 -0.000000500 25 6 0.000000156 0.000000397 0.000002631 26 6 0.000000258 -0.000000347 -0.000000615 27 6 -0.000000044 0.000000704 -0.000000348 28 6 -0.000000064 0.000000004 -0.000000534 29 6 0.000000067 0.000001015 0.000000007 30 6 0.000000021 0.000000719 -0.000000233 31 6 -0.000000238 0.000001063 -0.000000028 32 1 0.000000257 -0.000000718 -0.000000962 33 1 -0.000000011 -0.000000606 0.000000645 34 1 0.000000064 -0.000001144 0.000000385 35 1 0.000000008 0.000000896 -0.000001068 36 1 0.000000074 0.000000633 -0.000001290 37 1 0.000000160 0.000000296 -0.000001839 38 1 -0.000000142 0.000000718 0.000000791 39 1 -0.000000149 0.000001203 0.000000248 40 1 0.000000190 -0.000000880 -0.000000312 41 1 -0.000000178 0.000001388 0.000000181 42 1 -0.000000029 -0.000001368 0.000001476 43 1 0.000000298 -0.000001543 -0.000000861 44 1 -0.000000355 0.000000444 0.000002646 45 1 0.000000173 -0.000000944 -0.000000722 46 1 -0.000000068 0.000000917 -0.000000209 47 1 0.000000056 -0.000000290 -0.000000478 48 1 -0.000000220 0.000001581 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000735 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 0.000000058 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= -7.91D-11 DEPred=-1.16D-11 R= 6.81D+00 Trust test= 6.81D+00 RLast= 4.90D-05 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00121 0.00251 0.00311 0.00359 0.00548 Eigenvalues --- 0.00712 0.00970 0.01257 0.01366 0.01506 Eigenvalues --- 0.01801 0.01872 0.02004 0.02057 0.02074 Eigenvalues --- 0.02136 0.02142 0.02171 0.02173 0.02182 Eigenvalues --- 0.02185 0.02208 0.02211 0.02221 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02294 0.02421 Eigenvalues --- 0.02454 0.02519 0.02565 0.02897 0.03922 Eigenvalues --- 0.04889 0.04960 0.05435 0.05545 0.05629 Eigenvalues --- 0.05699 0.05859 0.06042 0.06569 0.06669 Eigenvalues --- 0.07007 0.08124 0.08390 0.09377 0.12721 Eigenvalues --- 0.14631 0.15082 0.15942 0.15971 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16015 0.16103 0.16283 0.16976 0.17137 Eigenvalues --- 0.17909 0.19005 0.20157 0.21973 0.22128 Eigenvalues --- 0.22713 0.22848 0.23348 0.23987 0.24143 Eigenvalues --- 0.24280 0.24644 0.24847 0.24962 0.25026 Eigenvalues --- 0.25082 0.25762 0.25909 0.26738 0.26971 Eigenvalues --- 0.27910 0.28843 0.29408 0.31010 0.31526 Eigenvalues --- 0.31969 0.33116 0.33432 0.34451 0.34506 Eigenvalues --- 0.34520 0.34573 0.34776 0.35173 0.35376 Eigenvalues --- 0.35405 0.35416 0.35465 0.35508 0.35559 Eigenvalues --- 0.35591 0.35638 0.35798 0.35879 0.36078 Eigenvalues --- 0.36178 0.40915 0.41708 0.42447 0.42834 Eigenvalues --- 0.43096 0.44406 0.45047 0.45627 0.46505 Eigenvalues --- 0.46727 0.46826 0.47547 0.47634 0.47727 Eigenvalues --- 0.48774 0.49482 0.50061 0.50607 0.52284 Eigenvalues --- 0.53507 0.54262 0.56770 0.57238 0.61351 Eigenvalues --- 0.64710 0.67177 1.26766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.65315493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43558 0.56442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.132065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721279 2.571817 2 9 0 -3.563300 -1.081493 1.750263 3 9 0 -7.003152 -1.086605 -1.416443 4 8 0 -0.861109 0.263000 -1.266428 5 7 0 -2.108777 2.032588 0.713257 6 7 0 1.543376 -1.030783 0.240100 7 7 0 -1.804667 2.730429 -0.400546 8 7 0 -3.487949 3.731871 0.714489 9 7 0 8.626431 0.976647 -1.667268 10 6 0 -1.548770 -0.219165 -0.143088 11 6 0 -0.888392 -1.573947 0.260458 12 6 0 -1.411866 0.799740 1.011133 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801927 -2.522875 -0.935996 15 6 0 0.473205 -1.397054 0.874662 16 6 0 -3.961894 -0.872432 0.475512 17 6 0 -3.506027 -0.265237 -1.770077 18 6 0 2.642914 -0.977253 1.065332 19 6 0 -5.298927 -1.091078 0.190678 20 6 0 -4.839362 -0.472342 -2.107383 21 6 0 -3.115086 2.640411 1.360344 22 6 0 2.394473 -1.319088 2.371411 23 6 0 -5.715845 -0.882082 -1.115275 24 6 0 3.936041 -0.568145 0.499414 25 6 0 -2.661433 3.737618 -0.355497 26 6 0 5.118842 -0.609069 1.251256 27 6 0 3.995097 -0.122692 -0.828441 28 6 0 6.325090 -0.212477 0.699462 29 6 0 5.196974 0.275524 -1.390833 30 6 0 6.371527 0.234067 -0.628592 31 6 0 7.614813 0.643513 -1.202005 32 1 0 -1.536547 -2.017189 1.023378 33 1 0 -0.351206 1.024846 1.150440 34 1 0 -1.821687 0.405579 1.941208 35 1 0 -0.139628 -2.106782 -1.696431 36 1 0 -1.790446 -2.680098 -1.375166 37 1 0 -0.406731 -3.491419 -0.618864 38 1 0 -1.041922 1.220477 -1.327650 39 1 0 -2.795744 0.047113 -2.527379 40 1 0 -5.987951 -1.412717 0.962352 41 1 0 -5.199583 -0.321594 -3.118691 42 1 0 -3.531506 2.262192 2.283739 43 1 0 3.077078 -1.351425 3.208465 44 1 0 -2.680748 4.500097 -1.121964 45 1 0 5.103978 -0.961214 2.277595 46 1 0 3.079646 -0.093538 -1.408879 47 1 0 7.235628 -0.248705 1.288001 48 1 0 5.233704 0.620635 -2.418713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608812 4.267309 6.290360 0.000000 5 N 5.067121 3.590059 6.182224 2.933815 0.000000 6 N 2.560281 5.325534 8.705768 3.118501 4.790234 7 N 5.927972 4.716939 6.528862 2.779974 1.349082 8 N 7.147270 4.924122 6.333658 4.780939 2.188533 9 N 9.349038 12.825951 15.767174 9.522782 11.046565 10 C 3.857086 2.895983 5.667818 1.402589 2.473323 11 C 2.832666 3.101155 6.359228 2.388828 3.834249 12 C 3.665064 2.951952 6.380745 2.403895 1.447180 13 C 5.008230 2.370380 4.134545 2.416750 2.905473 14 C 3.915693 4.113241 6.383485 2.806027 5.017981 15 C 1.748712 4.142419 7.825692 3.020006 4.295943 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246787 3.614187 3.609651 2.743773 3.660500 18 C 2.536637 6.244765 9.960811 4.387882 5.635749 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656907 21 C 5.947538 3.769018 6.059558 4.199098 1.341949 22 C 1.711967 5.994776 10.134951 5.131830 5.853415 23 C 7.483951 3.589502 1.337793 4.990244 4.984955 24 C 3.977823 7.620254 11.117789 5.178962 6.584023 25 C 7.067934 5.335862 6.576417 4.017951 2.086813 26 C 4.704571 8.709293 12.421247 6.546682 7.714031 27 C 4.969549 8.043531 11.056055 4.891148 6.654273 28 C 6.078417 9.981966 13.523431 7.465404 8.727578 29 C 6.287438 9.404807 12.275957 6.059373 7.803106 30 C 6.763992 10.300022 13.462798 7.260764 8.772160 31 C 8.189153 11.689386 14.721555 8.484703 10.007295 32 H 2.771177 2.347683 6.058257 3.301317 4.101746 33 H 3.279904 3.887673 7.436094 2.584890 2.072614 34 H 3.390635 2.298055 6.352008 3.351413 2.058505 35 H 4.375472 4.965123 6.944574 2.514220 5.178661 36 H 4.786855 3.932793 5.450984 3.088255 5.164519 37 H 3.825525 4.624331 7.066260 3.836856 5.931793 38 H 5.200389 4.596734 6.392712 0.976322 2.441927 39 H 6.453557 4.490113 4.496863 2.319357 3.862093 40 H 6.927118 2.570883 2.606847 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753419 5.457021 42 H 5.849651 3.386124 6.079319 4.871496 2.131499 43 H 2.447902 6.803958 11.093734 6.175788 6.676129 44 H 8.004272 6.338985 7.069733 4.613561 3.127904 45 H 4.436945 8.684138 12.658761 7.045641 7.964536 46 H 4.894648 7.421925 10.131587 3.959414 5.995299 47 H 6.780632 10.840852 14.517539 8.505533 9.636002 48 H 7.110596 9.882555 12.395961 6.213083 8.106471 6 7 8 9 10 6 N 0.000000 7 N 5.076074 0.000000 8 N 6.944216 2.253803 0.000000 9 N 7.605097 10.653081 12.649989 0.000000 10 C 3.219771 2.971846 4.484031 10.357983 0.000000 11 C 2.491774 4.450184 5.925837 10.037605 1.560251 12 C 3.560725 2.423776 3.604928 10.390983 1.545683 13 C 4.661743 3.413564 4.376850 11.802343 1.533383 14 C 3.018276 5.374885 7.004331 10.083420 2.548246 15 C 1.296953 4.883745 6.482458 8.864026 2.551788 16 C 5.512576 4.289721 4.634796 12.902579 2.575382 17 C 5.488474 3.707324 4.706407 12.196286 2.545599 18 C 1.375811 5.972996 7.738632 6.862019 4.427775 19 C 6.842747 5.211843 5.178306 14.200107 3.864622 20 C 6.823627 4.730794 5.240676 13.550677 3.840644 21 C 6.036048 2.196824 1.321908 12.239190 3.590379 22 C 2.313000 6.458723 7.928459 7.772942 4.804341 23 C 7.386166 5.372001 5.440599 14.472749 4.330026 24 C 2.450739 6.681784 8.582075 5.392648 5.533331 25 C 6.385358 1.323068 1.352047 11.694425 4.115734 26 C 3.739550 7.862294 9.654466 4.830679 6.822996 27 C 2.824420 6.477704 8.557702 4.833366 5.586903 28 C 4.872928 8.715714 10.576098 3.508789 7.918814 29 C 4.208938 7.485332 9.581576 3.511291 6.877983 30 C 5.066115 8.551841 10.547406 2.591305 7.948097 31 C 6.461059 9.681123 11.682560 1.162248 9.264813 32 H 3.327529 4.963801 6.079068 10.931091 2.143288 33 H 2.940029 2.725274 4.166196 9.409558 2.157530 34 H 4.034917 3.299853 3.917332 11.068442 2.192961 35 H 2.782162 5.277336 7.149381 9.292587 2.821640 36 H 4.055082 5.497625 6.954244 11.043932 2.762719 37 H 3.255068 6.380695 7.965403 10.132165 3.498323 38 H 3.769586 1.929055 4.057151 9.677389 1.932007 39 H 5.258209 3.564524 4.956439 11.492167 2.703829 40 H 7.575514 6.043427 5.725228 15.040084 4.727884 41 H 7.566500 5.313060 5.835540 13.962476 4.710959 42 H 6.385497 3.225927 2.150442 12.848288 3.997232 43 H 3.356522 7.315594 8.669451 7.745192 5.823521 44 H 7.091479 2.102305 2.148093 11.855984 4.950859 45 H 4.102939 8.278287 9.914109 5.632488 7.118244 46 H 2.440837 5.731321 7.891498 5.654987 4.800026 47 H 5.840503 9.667127 11.452903 3.488471 8.900255 48 H 4.838904 7.619901 9.775682 3.493138 7.203172 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897934 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834281 4.483822 17 C 3.561995 3.640717 1.396149 3.620052 4.910188 18 C 3.670694 4.427401 5.898384 4.273311 2.218158 19 C 4.437437 4.399725 2.449967 4.852055 5.820564 20 C 4.736071 4.805317 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598997 6.106013 5.423361 22 C 3.911301 4.563770 6.183127 4.754473 2.436720 23 C 5.067112 5.086687 2.796763 5.183718 6.521456 24 C 4.933953 5.543741 7.031992 5.322566 3.580381 25 C 5.633453 3.472783 4.210949 6.556562 6.140366 26 C 6.164376 6.685248 8.328174 6.595622 4.727016 27 C 5.209636 5.785340 7.039573 5.365062 4.114399 28 C 7.353955 7.809111 9.428928 7.668575 5.973146 29 C 6.571072 7.051312 8.307916 6.635113 5.499452 30 C 7.534305 7.974327 9.425673 7.691143 6.301629 31 C 8.908447 9.295338 10.723856 8.996571 7.712264 32 H 1.094813 2.819714 2.626504 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573190 34 H 2.759435 1.090117 2.832219 4.230136 3.107014 35 H 2.161937 4.171015 3.544630 1.090888 2.736749 36 H 2.170837 4.236392 2.700593 1.093050 3.439774 37 H 2.163770 4.699067 4.013168 1.093083 2.718689 38 H 3.217836 2.404951 2.735698 3.771429 3.741291 39 H 3.746713 3.873324 2.128294 3.621138 4.934119 40 H 5.150160 5.083100 3.426089 5.633029 6.461770 41 H 5.619021 5.714861 3.426162 5.380443 7.020257 42 H 5.078945 2.872484 3.903509 6.380764 5.604756 43 H 4.946233 5.441176 7.184539 5.796165 3.496981 44 H 6.482101 4.455649 5.010261 7.272323 6.979278 45 H 6.352384 6.867394 8.598834 6.902584 4.858213 46 H 4.552321 5.179583 6.189211 4.603467 3.702330 47 H 8.295289 8.715219 10.415137 8.644091 6.871675 48 H 7.033791 7.480610 8.555437 6.964837 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631920 6.808523 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288958 6.806548 4.478982 4.968650 22 C 6.648107 7.285494 1.372740 7.999748 8.550142 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903831 7.786316 1.469629 9.254912 9.154904 25 C 4.861515 4.328651 7.237739 5.529103 5.053340 26 C 9.117615 9.145219 2.510049 10.482703 10.510232 27 C 8.097908 7.561340 2.478921 9.399748 8.933399 28 C 10.310565 10.136680 3.778513 11.668272 11.514812 29 C 9.417320 8.728028 3.758380 10.701995 10.089637 30 C 10.450980 9.955821 4.270741 11.773984 11.330043 31 C 11.795435 11.172359 5.699778 13.103932 12.536798 32 H 2.737322 3.840779 4.307102 3.963151 4.805913 33 H 4.134278 4.488499 3.602832 5.466096 5.744434 34 H 2.891723 4.130452 4.755213 4.170795 5.125251 35 H 4.566254 3.837884 4.079915 5.586698 4.992772 36 H 3.377552 2.988432 5.339512 4.157679 3.834869 37 H 4.549279 4.619435 4.296263 5.509136 5.565854 38 H 4.019689 2.911168 4.912678 5.076484 4.230150 39 H 3.350049 1.084237 6.598174 3.866424 2.150025 40 H 2.152633 3.865596 8.642457 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644281 4.777235 7.078275 4.330023 5.335740 43 H 7.566082 8.324840 2.218450 8.906867 9.576067 44 H 5.749550 4.879502 7.945250 6.311824 5.509611 45 H 9.243669 9.539404 2.743478 10.610962 10.878283 46 H 7.330818 6.597806 2.663345 8.588024 7.958775 47 H 11.244273 11.168494 4.655468 12.610661 12.545279 48 H 9.755246 8.808428 4.626447 10.985226 10.136971 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029969 8.838847 0.000000 24 C 7.794512 2.538645 9.791051 0.000000 25 C 2.086570 7.653005 5.590021 7.924464 0.000000 26 C 8.852604 3.030027 11.093487 1.402127 9.055828 27 C 7.936008 3.772587 9.744812 1.401826 7.709414 28 C 9.883960 4.412454 12.195318 2.423649 9.872881 29 C 9.069290 4.954925 10.977505 2.423791 8.649426 30 C 9.987102 5.218168 12.148549 2.801346 9.692462 31 C 11.210886 6.623674 13.417951 4.230402 10.765281 32 H 4.929357 4.213959 4.829993 5.685375 6.023659 33 H 3.208293 3.810978 6.127739 4.619734 3.868349 34 H 2.646650 4.575539 5.115137 6.014843 4.133100 35 H 6.382246 4.856898 5.738626 4.878546 6.504968 36 H 6.127438 5.779509 4.325409 6.384907 6.556326 37 H 6.989405 4.637618 5.936477 5.353105 7.577072 38 H 3.679610 5.651659 5.129466 5.596200 3.147045 39 H 4.684182 7.266567 3.374083 7.406547 4.284266 40 H 4.983933 8.500543 2.161516 9.970618 6.271236 41 H 5.760238 9.423688 2.143443 9.829094 5.527625 42 H 1.081255 6.924628 5.119678 8.182840 3.146343 43 H 7.595604 1.080581 9.809715 2.947932 8.457582 44 H 3.131922 8.474930 6.178974 8.491044 1.081304 45 H 9.020314 2.734647 11.339595 2.163448 9.450598 46 H 7.315585 4.032620 8.835648 2.144818 6.981931 47 H 10.746604 5.075065 13.187781 3.407519 10.795539 48 H 9.384192 5.896528 11.128780 3.407726 8.735309 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072624 7.511675 8.386585 33 H 5.709752 4.911534 6.804946 6.148321 6.998960 34 H 7.048155 6.464133 8.264013 7.770522 8.588484 35 H 6.211562 4.667544 7.149914 5.852186 7.001071 36 H 7.676295 6.349153 8.732420 7.586829 8.698709 37 H 6.506707 5.546921 7.603082 6.796123 7.734605 38 H 6.924811 5.236877 7.774022 6.310369 7.511386 39 H 8.794846 7.002196 9.678301 8.076351 9.363717 40 H 11.139576 10.224106 12.374194 11.553795 12.569793 41 H 11.209325 9.477708 12.141182 10.556062 11.849048 42 H 9.172714 8.486642 10.285252 9.676554 10.519745 43 H 2.924134 4.318467 4.259328 5.319254 5.300018 44 H 9.621297 8.125469 10.326232 8.943031 10.019287 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314858 3.267285 0.000000 34 H 9.949067 2.606438 1.780764 0.000000 35 H 8.242568 3.058884 4.237514 4.730084 0.000000 36 H 9.976736 2.501385 4.709215 4.529979 1.776824 37 H 9.043388 2.479274 4.850790 4.872644 1.774744 38 H 8.676850 4.031683 2.579979 3.457966 3.467100 39 H 10.511517 4.295905 4.523060 4.587543 3.519189 40 H 13.926511 4.492672 6.144101 4.649958 6.461713 41 H 12.992839 5.783564 6.598873 6.127115 5.550934 42 H 11.790290 4.886867 3.595789 2.547120 6.814288 43 H 6.634987 5.148144 4.651372 5.356389 5.914031 44 H 10.994463 6.956055 4.761087 5.185180 7.101982 45 H 4.581163 6.839936 5.913878 7.067257 6.678369 46 H 4.599323 5.561074 4.423985 5.957791 3.807829 47 H 2.672070 8.952576 7.694213 9.104379 8.170292 48 H 2.674057 8.040050 6.640291 8.296608 6.069035 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972031 4.807059 0.000000 39 H 3.126644 4.676647 2.427349 0.000000 40 H 4.968832 6.162083 6.053183 4.949699 0.000000 41 H 4.497181 6.266447 4.782463 2.502806 4.297323 42 H 6.391018 7.161939 4.508362 5.347409 4.613582 43 H 6.816732 5.600442 6.645087 8.327416 9.339354 44 H 7.239609 8.323977 3.672051 4.670918 7.088254 45 H 7.989387 6.720068 7.451822 9.301081 11.178757 46 H 5.514456 4.931991 4.326726 5.982561 9.464898 47 H 9.719781 8.518038 8.804428 10.736529 13.278705 48 H 7.830869 7.208533 6.397946 8.050638 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216484 0.000000 43 H 10.468838 7.588592 0.000000 44 H 5.794838 4.163030 9.281459 0.000000 45 H 11.648707 9.217481 2.264311 10.098756 0.000000 46 H 8.457015 7.930462 4.785619 7.373327 4.294283 47 H 13.193131 11.100778 4.711445 11.255823 2.455789 48 H 10.499107 10.081501 6.340756 8.909003 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757871 0.0627446 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984460360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1278 581. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2425 764. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.95D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000001347 -0.000000912 2 9 0.000000124 -0.000001169 -0.000000269 3 9 -0.000000104 0.000000349 -0.000000158 4 8 -0.000000095 0.000000553 0.000000154 5 7 -0.000000233 -0.000000448 0.000001387 6 7 -0.000000034 -0.000000161 -0.000000536 7 7 -0.000000120 0.000000133 0.000001580 8 7 -0.000000165 -0.000000636 0.000002312 9 7 -0.000000211 0.000001368 0.000000098 10 6 0.000000000 -0.000000072 0.000000184 11 6 0.000000102 -0.000000220 -0.000000755 12 6 0.000000040 -0.000000670 0.000000471 13 6 -0.000000044 0.000000089 -0.000000152 14 6 0.000000071 0.000000439 -0.000001341 15 6 0.000000242 -0.000000354 -0.000000799 16 6 0.000000131 -0.000000485 -0.000000164 17 6 -0.000000100 0.000000769 0.000000110 18 6 0.000000063 -0.000000397 -0.000000625 19 6 -0.000000064 -0.000000421 -0.000000288 20 6 -0.000000120 0.000000860 0.000000092 21 6 0.000000001 -0.000000986 0.000001637 22 6 0.000000246 -0.000001195 -0.000000752 23 6 0.000000149 0.000000304 -0.000000042 24 6 0.000000098 -0.000000060 -0.000000468 25 6 -0.000000259 0.000000036 0.000002278 26 6 0.000000177 -0.000000380 -0.000000575 27 6 -0.000000083 0.000000691 -0.000000346 28 6 -0.000000065 -0.000000071 -0.000000346 29 6 -0.000000082 0.000001027 -0.000000077 30 6 0.000000003 0.000000733 -0.000000268 31 6 -0.000000080 0.000001104 -0.000000088 32 1 0.000000233 -0.000000690 -0.000000963 33 1 0.000000009 -0.000000616 0.000000657 34 1 0.000000070 -0.000001168 0.000000390 35 1 0.000000008 0.000000900 -0.000001070 36 1 0.000000080 0.000000640 -0.000001283 37 1 0.000000150 0.000000322 -0.000001832 38 1 -0.000000137 0.000000705 0.000000787 39 1 -0.000000137 0.000001201 0.000000260 40 1 0.000000172 -0.000000881 -0.000000322 41 1 -0.000000179 0.000001388 0.000000186 42 1 -0.000000025 -0.000001380 0.000001463 43 1 0.000000292 -0.000001564 -0.000000875 44 1 -0.000000338 0.000000463 0.000002646 45 1 0.000000183 -0.000000953 -0.000000769 46 1 -0.000000062 0.000000940 -0.000000189 47 1 0.000000105 -0.000000301 -0.000000482 48 1 -0.000000207 0.000001614 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000729 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 0.000000029 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= 7.73D-12 DEPred=-1.13D-11 R=-6.83D-01 Trust test=-6.83D-01 RLast= 2.75D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00128 0.00282 0.00312 0.00363 0.00536 Eigenvalues --- 0.00694 0.00971 0.01229 0.01363 0.01507 Eigenvalues --- 0.01801 0.01865 0.01968 0.02056 0.02073 Eigenvalues --- 0.02136 0.02143 0.02169 0.02172 0.02182 Eigenvalues --- 0.02183 0.02202 0.02211 0.02218 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02294 0.02425 Eigenvalues --- 0.02451 0.02520 0.02565 0.02894 0.03919 Eigenvalues --- 0.04885 0.04937 0.05386 0.05544 0.05629 Eigenvalues --- 0.05698 0.05840 0.06055 0.06572 0.06660 Eigenvalues --- 0.07002 0.08093 0.08389 0.09357 0.12698 Eigenvalues --- 0.14581 0.15124 0.15858 0.15963 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16017 0.16104 0.16230 0.16964 0.17139 Eigenvalues --- 0.17884 0.18933 0.20131 0.21994 0.22141 Eigenvalues --- 0.22725 0.22903 0.23291 0.23955 0.24156 Eigenvalues --- 0.24258 0.24650 0.24811 0.24962 0.25028 Eigenvalues --- 0.25067 0.25782 0.25881 0.26735 0.27080 Eigenvalues --- 0.27902 0.28862 0.29432 0.30949 0.31655 Eigenvalues --- 0.32057 0.33101 0.33574 0.34449 0.34503 Eigenvalues --- 0.34522 0.34590 0.34784 0.35203 0.35297 Eigenvalues --- 0.35401 0.35414 0.35459 0.35501 0.35556 Eigenvalues --- 0.35593 0.35641 0.35826 0.35883 0.36066 Eigenvalues --- 0.36255 0.41035 0.41742 0.42445 0.42904 Eigenvalues --- 0.43050 0.44440 0.45007 0.45603 0.46584 Eigenvalues --- 0.46631 0.46778 0.47522 0.47634 0.47717 Eigenvalues --- 0.48816 0.49478 0.50261 0.50654 0.52274 Eigenvalues --- 0.53491 0.54218 0.56728 0.56918 0.61473 Eigenvalues --- 0.64678 0.67018 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.21571724D-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= 1.28497107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 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0.00000 3.13225 D84 -0.00861 0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 -0.00000 0.00000 -0.00000 -0.00000 -3.13456 D87 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03796 -0.00000 0.00000 -0.00000 -0.00000 -3.03796 D90 0.10440 -0.00000 0.00000 -0.00000 -0.00000 0.10440 D91 0.10928 -0.00000 0.00000 -0.00001 -0.00001 0.10927 D92 -3.03155 -0.00000 0.00000 -0.00001 -0.00001 -3.03155 D93 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 -0.00000 0.00000 -0.00000 -0.00000 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3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.772415D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721269 2.571818 2 9 0 -3.563302 -1.081497 1.750261 3 9 0 -7.003149 -1.086608 -1.416450 4 8 0 -0.861109 0.263006 -1.266425 5 7 0 -2.108783 2.032588 0.713262 6 7 0 1.543378 -1.030782 0.240100 7 7 0 -1.804672 2.730431 -0.400540 8 7 0 -3.487957 3.731868 0.714495 9 7 0 8.626436 0.976632 -1.667273 10 6 0 -1.548771 -0.219163 -0.143086 11 6 0 -0.888391 -1.573945 0.260458 12 6 0 -1.411870 0.799741 1.011137 13 6 0 -3.027571 -0.455754 -0.472382 14 6 0 -0.801925 -2.522870 -0.935997 15 6 0 0.473206 -1.397050 0.874662 16 6 0 -3.961895 -0.872434 0.475510 17 6 0 -3.506025 -0.265234 -1.770078 18 6 0 2.642915 -0.977250 1.065332 19 6 0 -5.298927 -1.091081 0.190674 20 6 0 -4.839360 -0.472341 -2.107386 21 6 0 -3.115094 2.640407 1.360349 22 6 0 2.394473 -1.319080 2.371412 23 6 0 -5.715844 -0.882084 -1.115279 24 6 0 3.936043 -0.568145 0.499413 25 6 0 -2.661440 3.737619 -0.355490 26 6 0 5.118843 -0.609062 1.251257 27 6 0 3.995101 -0.122702 -0.828446 28 6 0 6.325092 -0.212474 0.699463 29 6 0 5.196979 0.275510 -1.390839 30 6 0 6.371531 0.234059 -0.628596 31 6 0 7.614817 0.643501 -1.202009 32 1 0 -1.536545 -2.017189 1.023378 33 1 0 -0.351211 1.024849 1.150445 34 1 0 -1.821692 0.405577 1.941211 35 1 0 -0.139626 -2.106775 -1.696432 36 1 0 -1.790443 -2.680095 -1.375167 37 1 0 -0.406726 -3.491414 -0.618867 38 1 0 -1.041924 1.220482 -1.327646 39 1 0 -2.795742 0.047118 -2.527378 40 1 0 -5.987951 -1.412723 0.962347 41 1 0 -5.199580 -0.321590 -3.118693 42 1 0 -3.531514 2.262187 2.283743 43 1 0 3.077078 -1.351415 3.208466 44 1 0 -2.680756 4.500100 -1.121955 45 1 0 5.103977 -0.961199 2.277599 46 1 0 3.079651 -0.093553 -1.408885 47 1 0 7.235628 -0.248696 1.288003 48 1 0 5.233710 0.620614 -2.418721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608808 4.267310 6.290360 0.000000 5 N 5.067116 3.590059 6.182223 2.933816 0.000000 6 N 2.560281 5.325537 8.705768 3.118503 4.790240 7 N 5.927967 4.716940 6.528861 2.779975 1.349082 8 N 7.147264 4.924122 6.333657 4.780940 2.188533 9 N 9.349039 12.825957 15.767175 9.522786 11.046580 10 C 3.857083 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101156 6.359229 2.388828 3.834249 12 C 3.665059 2.951953 6.380745 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905473 14 C 3.915696 4.113240 6.383485 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020005 4.295944 16 C 5.219833 1.351878 3.588121 3.733421 3.453941 17 C 6.246786 3.614188 3.609651 2.743773 3.660499 18 C 2.536637 6.244769 9.960812 4.387882 5.635753 19 C 6.524277 2.333409 2.342486 4.863220 4.495267 20 C 7.390012 4.108629 2.353020 4.132122 4.656906 21 C 5.947533 3.769018 6.059557 4.199099 1.341949 22 C 1.711967 5.994778 10.134952 5.131828 5.853414 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620258 11.117790 5.178963 6.584031 25 C 7.067928 5.335862 6.576415 4.017951 2.086813 26 C 4.704571 8.709296 12.421248 6.546682 7.714034 27 C 4.969549 8.043537 11.056056 4.891152 6.654287 28 C 6.078417 9.981970 13.523432 7.465405 8.727585 29 C 6.287438 9.404813 12.275958 6.059378 7.803122 30 C 6.763993 10.300027 13.462799 7.260767 8.772172 31 C 8.189153 11.689392 14.721556 8.484707 10.007308 32 H 2.771177 2.347685 6.058259 3.301317 4.101746 33 H 3.279898 3.887673 7.436093 2.584891 2.072614 34 H 3.390631 2.298056 6.352008 3.351413 2.058505 35 H 4.375474 4.965123 6.944572 2.514220 5.178661 36 H 4.786857 3.932791 5.450983 3.088256 5.164519 37 H 3.825530 4.624332 7.066261 3.836856 5.931793 38 H 5.200384 4.596734 6.392711 0.976322 2.441927 39 H 6.453555 4.490114 4.496863 2.319357 3.862092 40 H 6.927120 2.570883 2.606847 5.836095 5.194243 41 H 8.345640 5.192454 2.595332 4.753418 5.457020 42 H 5.849647 3.386124 6.079318 4.871497 2.131499 43 H 2.447902 6.803960 11.093735 6.175785 6.676127 44 H 8.004266 6.338985 7.069732 4.613562 3.127904 45 H 4.436945 8.684140 12.658761 7.045639 7.964535 46 H 4.894649 7.421932 10.131589 3.959422 5.995318 47 H 6.780631 10.840855 14.517540 8.505533 9.636006 48 H 7.110597 9.882562 12.395963 6.213090 8.106491 6 7 8 9 10 6 N 0.000000 7 N 5.076079 0.000000 8 N 6.944222 2.253803 0.000000 9 N 7.605097 10.653096 12.650007 0.000000 10 C 3.219773 2.971846 4.484031 10.357988 0.000000 11 C 2.491774 4.450184 5.925837 10.037605 1.560251 12 C 3.560730 2.423776 3.604928 10.390994 1.545683 13 C 4.661745 3.413564 4.376850 11.802347 1.533383 14 C 3.018274 5.374885 7.004331 10.083416 2.548246 15 C 1.296953 4.883745 6.482459 8.864026 2.551788 16 C 5.512578 4.289721 4.634796 12.902583 2.575382 17 C 5.488474 3.707324 4.706406 12.196287 2.545598 18 C 1.375811 5.972999 7.738635 6.862019 4.427776 19 C 6.842749 5.211843 5.178305 14.200110 3.864622 20 C 6.823627 4.730793 5.240675 13.550678 3.840644 21 C 6.036054 2.196824 1.321908 12.239207 3.590380 22 C 2.313000 6.458721 7.928458 7.772943 4.804341 23 C 7.386167 5.372000 5.440598 14.472751 4.330026 24 C 2.450739 6.681791 8.582083 5.392648 5.533333 25 C 6.385363 1.323068 1.352047 11.694442 4.115734 26 C 3.739550 7.862296 9.654470 4.830679 6.822997 27 C 2.824420 6.477719 8.557719 4.833367 5.586908 28 C 4.872928 8.715719 10.576105 3.508789 7.918816 29 C 4.208938 7.485349 9.581595 3.511291 6.877988 30 C 5.066115 8.551853 10.547420 2.591305 7.948101 31 C 6.461059 9.681137 11.682577 1.162248 9.264818 32 H 3.327529 4.963802 6.079069 10.931091 2.143288 33 H 2.940036 2.725273 4.166196 9.409570 2.157530 34 H 4.034922 3.299853 3.917331 11.068452 2.192961 35 H 2.782161 5.277336 7.149381 9.292583 2.821640 36 H 4.055081 5.497626 6.954244 11.043928 2.762719 37 H 3.255064 6.380696 7.965404 10.132157 3.498323 38 H 3.769589 1.929056 4.057151 9.677396 1.932007 39 H 5.258209 3.564524 4.956439 11.492168 2.703829 40 H 7.575515 6.043427 5.725227 15.040088 4.727884 41 H 7.566500 5.313059 5.835539 13.962476 4.710959 42 H 6.385503 3.225927 2.150441 12.848305 3.997232 43 H 3.356522 7.315591 8.669449 7.745193 5.823519 44 H 7.091484 2.102306 2.148093 11.856002 4.950859 45 H 4.102940 8.278284 9.914107 5.632488 7.118243 46 H 2.440837 5.731340 7.891519 5.654987 4.800033 47 H 5.840503 9.667131 11.452908 3.488471 8.900256 48 H 4.838904 7.619922 9.775707 3.493138 7.203179 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834280 4.483823 17 C 3.561995 3.640717 1.396149 3.620051 4.910188 18 C 3.670694 4.427405 5.898385 4.273311 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820565 20 C 4.736071 4.805316 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598997 6.106013 5.423362 22 C 3.911301 4.563770 6.183127 4.754474 2.436720 23 C 5.067112 5.086686 2.796763 5.183717 6.521457 24 C 4.933953 5.543748 7.031994 5.322564 3.580381 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164376 6.685251 8.328175 6.595622 4.727016 27 C 5.209636 5.785352 7.039576 5.365056 4.114399 28 C 7.353955 7.809116 9.428929 7.668574 5.973146 29 C 6.571072 7.051325 8.307920 6.635108 5.499452 30 C 7.534306 7.974337 9.425676 7.691139 6.301629 31 C 8.908447 9.295348 10.723859 8.996567 7.712264 32 H 1.094813 2.819714 2.626506 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140373 2.573191 34 H 2.759436 1.090117 2.832219 4.230136 3.107016 35 H 2.161937 4.171015 3.544629 1.090888 2.736750 36 H 2.170837 4.236393 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217836 2.404951 2.735697 3.771429 3.741290 39 H 3.746713 3.873323 2.128294 3.621138 4.934118 40 H 5.150161 5.083099 3.426089 5.633028 6.461771 41 H 5.619021 5.714861 3.426162 5.380443 7.020257 42 H 5.078945 2.872484 3.903509 6.380764 5.604757 43 H 4.946233 5.441174 7.184539 5.796167 3.496981 44 H 6.482102 4.455649 5.010261 7.272324 6.979278 45 H 6.352385 6.867393 8.598834 6.902586 4.858213 46 H 4.552321 5.179598 6.189216 4.603459 3.702330 47 H 8.295289 8.715222 10.415138 8.644091 6.871675 48 H 7.033790 7.480625 8.555441 6.964830 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631922 6.808523 0.000000 19 C 1.384411 2.782277 7.990672 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288957 6.806552 4.478981 4.968649 22 C 6.648109 7.285493 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903833 7.786316 1.469629 9.254914 9.154904 25 C 4.861515 4.328651 7.237742 5.529103 5.053339 26 C 9.117617 9.145219 2.510049 10.482705 10.510232 27 C 8.097912 7.561342 2.478921 9.399751 8.933400 28 C 10.310567 10.136680 3.778513 11.668274 11.514812 29 C 9.417324 8.728030 3.758380 10.701999 10.089639 30 C 10.450984 9.955822 4.270742 11.773987 11.330044 31 C 11.795439 11.172361 5.699779 13.103935 12.536799 32 H 2.737324 3.840780 4.307101 3.963154 4.805915 33 H 4.134278 4.488499 3.602837 5.466096 5.744434 34 H 2.891723 4.130452 4.755217 4.170795 5.125251 35 H 4.566253 3.837882 4.079915 5.586697 4.992770 36 H 3.377550 2.988433 5.339512 4.157677 3.834868 37 H 4.549280 4.619435 4.296261 5.509136 5.565855 38 H 4.019689 2.911168 4.912678 5.076484 4.230149 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642459 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644281 4.777234 7.078280 4.330022 5.335739 43 H 7.566083 8.324839 2.218450 8.906868 9.576066 44 H 5.749550 4.879502 7.945253 6.311824 5.509610 45 H 9.243670 9.539403 2.743478 10.610963 10.878282 46 H 7.330823 6.597808 2.663345 8.588028 7.958776 47 H 11.244275 11.168494 4.655468 12.610663 12.545279 48 H 9.755251 8.808430 4.626447 10.985230 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029968 8.838847 0.000000 24 C 7.794520 2.538645 9.791052 0.000000 25 C 2.086570 7.653003 5.590020 7.924471 0.000000 26 C 8.852608 3.030027 11.093488 1.402127 9.055831 27 C 7.936024 3.772588 9.744813 1.401826 7.709430 28 C 9.883968 4.412454 12.195319 2.423649 9.872888 29 C 9.069307 4.954925 10.977507 2.423791 8.649445 30 C 9.987115 5.218168 12.148550 2.801346 9.692476 31 C 11.210901 6.623674 13.417953 4.230402 10.765297 32 H 4.929358 4.213959 4.829995 5.685375 6.023660 33 H 3.208293 3.810976 6.127739 4.619742 3.868349 34 H 2.646650 4.575539 5.115137 6.014850 4.133100 35 H 6.382246 4.856900 5.738624 4.878545 6.504968 36 H 6.127438 5.779510 4.325408 6.384906 6.556327 37 H 6.989406 4.637620 5.936478 5.353101 7.577072 38 H 3.679611 5.651657 5.129465 5.596203 3.147046 39 H 4.684181 7.266565 3.374083 7.406547 4.284265 40 H 4.983932 8.500545 2.161516 9.970620 6.271235 41 H 5.760237 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924629 5.119676 8.182849 3.146343 43 H 7.595603 1.080581 9.809716 2.947932 8.457579 44 H 3.131922 8.474928 6.178973 8.491052 1.081304 45 H 9.020313 2.734647 11.339595 2.163448 9.450595 46 H 7.315604 4.032620 8.835651 2.144818 6.981952 47 H 10.746609 5.075065 13.187782 3.407519 10.795543 48 H 9.384214 5.896529 11.128782 3.407726 8.735333 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072623 7.511674 8.386584 33 H 5.709756 4.911549 6.804952 6.148336 6.998971 34 H 7.048159 6.464144 8.264019 7.770534 8.588493 35 H 6.211563 4.667539 7.149914 5.852181 7.001068 36 H 7.676295 6.349148 8.732419 7.586824 8.698706 37 H 6.506706 5.546911 7.603079 6.796113 7.734598 38 H 6.924812 5.236885 7.774024 6.310378 7.511392 39 H 8.794845 7.002197 9.678300 8.076352 9.363718 40 H 11.139578 10.224110 12.374196 11.553799 12.569797 41 H 11.209324 9.477708 12.141181 10.556062 11.849048 42 H 9.172719 8.486657 10.285260 9.676571 10.519758 43 H 2.924134 4.318467 4.259328 5.319255 5.300018 44 H 9.621299 8.125485 10.326239 8.943051 10.019301 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314870 3.267285 0.000000 34 H 9.949077 2.606438 1.780764 0.000000 35 H 8.242564 3.058884 4.237516 4.730084 0.000000 36 H 9.976733 2.501385 4.709216 4.529979 1.776824 37 H 9.043380 2.479274 4.850791 4.872645 1.774743 38 H 8.676858 4.031684 2.579979 3.457966 3.467100 39 H 10.511518 4.295906 4.523060 4.587543 3.519187 40 H 13.926514 4.492674 6.144101 4.649958 6.461711 41 H 12.992838 5.783565 6.598873 6.127114 5.550931 42 H 11.790306 4.886868 3.595789 2.547120 6.814288 43 H 6.634987 5.148144 4.651370 5.356389 5.914033 44 H 10.994479 6.956056 4.761087 5.185180 7.101982 45 H 4.581163 6.839936 5.913877 7.067257 6.678372 46 H 4.599323 5.561074 4.424003 5.957804 3.807820 47 H 2.672071 8.952576 7.694217 9.104384 8.170293 48 H 2.674057 8.040050 6.640309 8.296622 6.069028 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807059 0.000000 39 H 3.126645 4.676647 2.427348 0.000000 40 H 4.968830 6.162083 6.053183 4.949699 0.000000 41 H 4.497181 6.266448 4.782462 2.502806 4.297323 42 H 6.391017 7.161939 4.508362 5.347408 4.613581 43 H 6.816733 5.600444 6.645084 8.327414 9.339356 44 H 7.239611 8.323978 3.672052 4.670918 7.088253 45 H 7.989389 6.720071 7.451820 9.301079 11.178758 46 H 5.514450 4.931979 4.326739 5.982563 9.464902 47 H 9.719781 8.518037 8.804429 10.736528 13.278707 48 H 7.830863 7.208520 6.397959 8.050640 11.895031 41 42 43 44 45 41 H 0.000000 42 H 6.216483 0.000000 43 H 10.468838 7.588592 0.000000 44 H 5.794837 4.163030 9.281456 0.000000 45 H 11.648706 9.217481 2.264310 10.098753 0.000000 46 H 8.457016 7.930480 4.785619 7.373348 4.294283 47 H 13.193130 11.100783 4.711444 11.255827 2.455789 48 H 10.499107 10.081522 6.340757 8.909028 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757872 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982039271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2625. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3047 2005. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000204 -0.000001369 -0.000000940 2 9 0.000000165 -0.000001171 -0.000000276 3 9 -0.000000035 0.000000358 -0.000000128 4 8 -0.000000058 0.000000594 0.000000176 5 7 -0.000000141 -0.000000532 0.000001351 6 7 -0.000000001 -0.000000060 -0.000000569 7 7 -0.000000165 0.000000134 0.000001578 8 7 -0.000000217 -0.000000619 0.000002305 9 7 -0.000000166 0.000001389 0.000000075 10 6 0.000000005 -0.000000039 0.000000127 11 6 0.000000107 -0.000000190 -0.000000733 12 6 0.000000034 -0.000000668 0.000000537 13 6 -0.000000018 0.000000090 -0.000000090 14 6 0.000000087 0.000000459 -0.000001327 15 6 0.000000187 -0.000000427 -0.000000745 16 6 0.000000044 -0.000000498 -0.000000175 17 6 -0.000000133 0.000000757 0.000000074 18 6 0.000000094 -0.000000480 -0.000000659 19 6 0.000000012 -0.000000414 -0.000000251 20 6 -0.000000132 0.000000850 0.000000115 21 6 -0.000000014 -0.000000946 0.000001653 22 6 0.000000226 -0.000001147 -0.000000759 23 6 0.000000052 0.000000297 -0.000000106 24 6 0.000000108 -0.000000053 -0.000000481 25 6 -0.000000212 0.000000035 0.000002258 26 6 0.000000151 -0.000000385 -0.000000576 27 6 -0.000000064 0.000000694 -0.000000324 28 6 -0.000000023 -0.000000073 -0.000000350 29 6 -0.000000110 0.000001037 -0.000000083 30 6 -0.000000008 0.000000737 -0.000000267 31 6 -0.000000144 0.000001072 -0.000000041 32 1 0.000000191 -0.000000670 -0.000000961 33 1 -0.000000013 -0.000000628 0.000000644 34 1 0.000000085 -0.000001170 0.000000374 35 1 0.000000011 0.000000902 -0.000001076 36 1 0.000000074 0.000000645 -0.000001284 37 1 0.000000150 0.000000316 -0.000001818 38 1 -0.000000130 0.000000677 0.000000796 39 1 -0.000000140 0.000001194 0.000000259 40 1 0.000000153 -0.000000876 -0.000000342 41 1 -0.000000178 0.000001387 0.000000181 42 1 -0.000000014 -0.000001407 0.000001475 43 1 0.000000283 -0.000001561 -0.000000871 44 1 -0.000000335 0.000000456 0.000002647 45 1 0.000000187 -0.000000956 -0.000000778 46 1 -0.000000063 0.000000941 -0.000000179 47 1 0.000000103 -0.000000299 -0.000000498 48 1 -0.000000198 0.000001617 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002647 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000020 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 Trust test= 0.00D+00 RLast= 1.71D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00137 0.00276 0.00318 0.00365 0.00536 Eigenvalues --- 0.00697 0.00972 0.01251 0.01364 0.01504 Eigenvalues --- 0.01802 0.01868 0.01983 0.02057 0.02073 Eigenvalues --- 0.02136 0.02143 0.02169 0.02172 0.02182 Eigenvalues --- 0.02183 0.02203 0.02211 0.02218 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02295 0.02448 Eigenvalues --- 0.02458 0.02499 0.02527 0.02890 0.03920 Eigenvalues --- 0.04876 0.04919 0.05406 0.05544 0.05628 Eigenvalues --- 0.05699 0.05844 0.06058 0.06568 0.06645 Eigenvalues --- 0.06986 0.08094 0.08388 0.09341 0.12701 Eigenvalues --- 0.14574 0.15072 0.15802 0.15966 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16018 0.16104 0.16215 0.16969 0.17135 Eigenvalues --- 0.17862 0.18905 0.20128 0.21984 0.22125 Eigenvalues --- 0.22711 0.22866 0.23283 0.23933 0.24147 Eigenvalues --- 0.24259 0.24654 0.24794 0.24964 0.25032 Eigenvalues --- 0.25064 0.25768 0.25861 0.26746 0.27127 Eigenvalues --- 0.27919 0.28868 0.29473 0.30887 0.31695 Eigenvalues --- 0.32065 0.33087 0.33672 0.34453 0.34502 Eigenvalues --- 0.34524 0.34587 0.34785 0.35195 0.35334 Eigenvalues --- 0.35402 0.35415 0.35453 0.35499 0.35553 Eigenvalues --- 0.35603 0.35647 0.35827 0.35907 0.36049 Eigenvalues --- 0.36292 0.41024 0.41743 0.42449 0.42863 Eigenvalues --- 0.43019 0.44363 0.44983 0.45586 0.46570 Eigenvalues --- 0.46760 0.46819 0.47522 0.47635 0.47728 Eigenvalues --- 0.48796 0.49482 0.50397 0.50738 0.52225 Eigenvalues --- 0.53468 0.54268 0.56610 0.56803 0.61729 Eigenvalues --- 0.64787 0.66933 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.91984641D-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= 1.37122464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87441 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 -0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 0.00000 0.00000 -0.71619 D7 1.40694 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00000 -0.00000 -0.99422 D11 1.08934 0.00000 0.00000 -0.00000 -0.00000 1.08934 D12 -3.13122 0.00000 0.00000 -0.00000 -0.00000 -3.13123 D13 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 D14 -2.10352 0.00000 0.00000 -0.00000 -0.00000 -2.10352 D15 -0.04090 0.00000 0.00000 -0.00000 -0.00000 -0.04090 D16 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10159 0.00000 0.00000 -0.00000 -0.00000 -3.10159 D19 0.04681 0.00000 0.00000 -0.00000 -0.00000 0.04681 D20 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 0.00000 0.00000 0.00000 0.00000 -3.12479 D22 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13385 D24 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90733 -0.00000 0.00000 0.00000 0.00000 -0.90733 D31 1.25611 0.00000 0.00000 0.00000 0.00000 1.25611 D32 -2.97754 0.00000 0.00000 0.00000 0.00000 -2.97754 D33 -2.97794 -0.00000 0.00000 0.00000 0.00000 -2.97794 D34 -0.81450 -0.00000 0.00000 0.00000 0.00000 -0.81450 D35 1.23504 0.00000 0.00000 0.00000 0.00000 1.23504 D36 1.18914 0.00000 0.00000 0.00000 0.00000 1.18914 D37 -2.93061 0.00000 0.00000 0.00000 0.00000 -2.93061 D38 -0.88107 0.00000 0.00000 0.00000 0.00000 -0.88107 D39 1.17210 0.00000 0.00000 -0.00000 -0.00000 1.17210 D40 -0.91222 0.00000 0.00000 -0.00000 -0.00000 -0.91222 D41 -3.01295 0.00000 0.00000 -0.00000 -0.00000 -3.01295 D42 -3.05994 -0.00000 0.00000 -0.00000 -0.00000 -3.05994 D43 1.13893 -0.00000 0.00000 -0.00000 -0.00000 1.13893 D44 -0.96180 -0.00000 0.00000 -0.00000 -0.00000 -0.96180 D45 -0.95516 0.00000 0.00000 -0.00000 -0.00000 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00000 -0.00000 -3.03947 D47 1.14298 0.00000 0.00000 -0.00000 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-0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.107808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721270 2.571819 2 9 0 -3.563301 -1.081493 1.750264 3 9 0 -7.003151 -1.086608 -1.416444 4 8 0 -0.861109 0.263001 -1.266427 5 7 0 -2.108780 2.032589 0.713257 6 7 0 1.543377 -1.030783 0.240101 7 7 0 -1.804669 2.730429 -0.400546 8 7 0 -3.487953 3.731870 0.714486 9 7 0 8.626434 0.976641 -1.667269 10 6 0 -1.548771 -0.219164 -0.143087 11 6 0 -0.888391 -1.573946 0.260459 12 6 0 -1.411868 0.799741 1.011134 13 6 0 -3.027572 -0.455756 -0.472381 14 6 0 -0.801925 -2.522873 -0.935995 15 6 0 0.473206 -1.397051 0.874663 16 6 0 -3.961895 -0.872433 0.475512 17 6 0 -3.506027 -0.265238 -1.770077 18 6 0 2.642915 -0.977251 1.065332 19 6 0 -5.298927 -1.091079 0.190678 20 6 0 -4.839361 -0.472344 -2.107384 21 6 0 -3.115091 2.640410 1.360342 22 6 0 2.394473 -1.319081 2.371412 23 6 0 -5.715845 -0.882084 -1.115275 24 6 0 3.936042 -0.568145 0.499414 25 6 0 -2.661436 3.737618 -0.355499 26 6 0 5.118845 -0.609079 1.251252 27 6 0 3.995097 -0.122684 -0.828439 28 6 0 6.325093 -0.212489 0.699459 29 6 0 5.196974 0.275530 -1.390831 30 6 0 6.371529 0.234064 -0.628593 31 6 0 7.614815 0.643509 -1.202006 32 1 0 -1.536546 -2.017189 1.023379 33 1 0 -0.351209 1.024849 1.150441 34 1 0 -1.821690 0.405580 1.941209 35 1 0 -0.139627 -2.106779 -1.696430 36 1 0 -1.790444 -2.680098 -1.375165 37 1 0 -0.406727 -3.491417 -0.618864 38 1 0 -1.041922 1.220478 -1.327649 39 1 0 -2.795743 0.047112 -2.527379 40 1 0 -5.987951 -1.412719 0.962352 41 1 0 -5.199582 -0.321596 -3.118691 42 1 0 -3.531511 2.262192 2.283737 43 1 0 3.077078 -1.351414 3.208467 44 1 0 -2.680751 4.500097 -1.121965 45 1 0 5.103981 -0.961231 2.277589 46 1 0 3.079645 -0.093523 -1.408874 47 1 0 7.235632 -0.248724 1.287995 48 1 0 5.233703 0.620649 -2.418709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608809 4.267310 6.290360 0.000000 5 N 5.067118 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325536 8.705768 3.118502 4.790238 7 N 5.927968 4.716940 6.528862 2.779974 1.349082 8 N 7.147266 4.924122 6.333657 4.780940 2.188533 9 N 9.349038 12.825954 15.767176 9.522784 11.046572 10 C 3.857084 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101156 6.359229 2.388828 3.834249 12 C 3.665060 2.951952 6.380744 2.403895 1.447180 13 C 5.008229 2.370380 4.134545 2.416750 2.905473 14 C 3.915696 4.113242 6.383486 2.806026 5.017981 15 C 1.748712 4.142420 7.825693 3.020006 4.295944 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246786 3.614188 3.609651 2.743773 3.660499 18 C 2.536637 6.244767 9.960812 4.387882 5.635752 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390012 4.108629 2.353020 4.132122 4.656906 21 C 5.947535 3.769018 6.059556 4.199098 1.341949 22 C 1.711967 5.994777 10.134951 5.131829 5.853414 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620256 11.117790 5.178963 6.584028 25 C 7.067930 5.335862 6.576416 4.017951 2.086813 26 C 4.704571 8.709297 12.421249 6.546684 7.714040 27 C 4.969549 8.043532 11.056056 4.891148 6.654273 28 C 6.078417 9.981969 13.523433 7.465407 8.727588 29 C 6.287438 9.404808 12.275958 6.059373 7.803108 30 C 6.763992 10.300025 13.462799 7.260766 8.772166 31 C 8.189153 11.689389 14.721556 8.484705 10.007301 32 H 2.771178 2.347685 6.058259 3.301317 4.101747 33 H 3.279901 3.887673 7.436093 2.584891 2.072613 34 H 3.390632 2.298055 6.352007 3.351413 2.058506 35 H 4.375474 4.965124 6.944574 2.514219 5.178660 36 H 4.786857 3.932793 5.450985 3.088254 5.164519 37 H 3.825529 4.624333 7.066262 3.836855 5.931793 38 H 5.200385 4.596735 6.392713 0.976322 2.441927 39 H 6.453555 4.490114 4.496863 2.319357 3.862092 40 H 6.927119 2.570883 2.606847 5.836095 5.194243 41 H 8.345640 5.192454 2.595332 4.753419 5.457020 42 H 5.849649 3.386124 6.079316 4.871497 2.131499 43 H 2.447902 6.803959 11.093735 6.175786 6.676127 44 H 8.004268 6.338986 7.069733 4.613561 3.127904 45 H 4.436945 8.684142 12.658762 7.045644 7.964548 46 H 4.894648 7.421925 10.131587 3.959412 5.995294 47 H 6.780631 10.840856 14.517541 8.505537 9.636013 48 H 7.110596 9.882556 12.395962 6.213083 8.106469 6 7 8 9 10 6 N 0.000000 7 N 5.076077 0.000000 8 N 6.944220 2.253803 0.000000 9 N 7.605097 10.653087 12.649997 0.000000 10 C 3.219772 2.971846 4.484031 10.357986 0.000000 11 C 2.491774 4.450184 5.925837 10.037606 1.560251 12 C 3.560728 2.423776 3.604928 10.390988 1.545683 13 C 4.661744 3.413565 4.376850 11.802345 1.533383 14 C 3.018274 5.374884 7.004330 10.083418 2.548245 15 C 1.296953 4.883745 6.482458 8.864026 2.551788 16 C 5.512578 4.289722 4.634796 12.902581 2.575382 17 C 5.488475 3.707325 4.706406 12.196288 2.545599 18 C 1.375811 5.972997 7.738634 6.862019 4.427776 19 C 6.842748 5.211843 5.178305 14.200109 3.864622 20 C 6.823627 4.730794 5.240675 13.550679 3.840644 21 C 6.036052 2.196824 1.321908 12.239198 3.590380 22 C 2.313000 6.458721 7.928458 7.772942 4.804341 23 C 7.386167 5.372001 5.440598 14.472751 4.330026 24 C 2.450739 6.681787 8.582080 5.392648 5.533332 25 C 6.385361 1.323068 1.352047 11.694432 4.115734 26 C 3.739549 7.862302 9.654477 4.830679 6.822998 27 C 2.824421 6.477703 8.557701 4.833366 5.586903 28 C 4.872928 8.715722 10.576109 3.508789 7.918817 29 C 4.208939 7.485332 9.581577 3.511291 6.877984 30 C 5.066115 8.551846 10.547412 2.591305 7.948099 31 C 6.461059 9.681129 11.682567 1.162248 9.264816 32 H 3.327529 4.963802 6.079070 10.931091 2.143288 33 H 2.940034 2.725273 4.166195 9.409564 2.157530 34 H 4.034920 3.299853 3.917332 11.068447 2.192961 35 H 2.782161 5.277335 7.149380 9.292586 2.821640 36 H 4.055081 5.497625 6.954244 11.043931 2.762719 37 H 3.255064 6.380695 7.965403 10.132161 3.498323 38 H 3.769587 1.929055 4.057151 9.677391 1.932008 39 H 5.258209 3.564524 4.956439 11.492169 2.703829 40 H 7.575515 6.043427 5.725227 15.040086 4.727884 41 H 7.566501 5.313060 5.835539 13.962477 4.710960 42 H 6.385501 3.225927 2.150441 12.848296 3.997232 43 H 3.356522 7.315591 8.669449 7.745191 5.823520 44 H 7.091482 2.102306 2.148093 11.855991 4.950859 45 H 4.102938 8.278298 9.914123 5.632489 7.118247 46 H 2.440839 5.731313 7.891492 5.654987 4.800025 47 H 5.840502 9.667139 11.452918 3.488472 8.900259 48 H 4.838905 7.619897 9.775679 3.493138 7.203172 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897934 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834281 4.483822 17 C 3.561995 3.640717 1.396149 3.620051 4.910188 18 C 3.670694 4.427404 5.898384 4.273311 2.218158 19 C 4.437438 4.399725 2.449967 4.852056 5.820565 20 C 4.736071 4.805316 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598997 6.106013 5.423362 22 C 3.911301 4.563770 6.183127 4.754474 2.436720 23 C 5.067112 5.086686 2.796763 5.183718 6.521457 24 C 4.933953 5.543745 7.031993 5.322565 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164375 6.685255 8.328176 6.595618 4.727016 27 C 5.209637 5.785341 7.039573 5.365063 4.114400 28 C 7.353955 7.809118 9.428930 7.668571 5.973146 29 C 6.571073 7.051314 8.307917 6.635114 5.499453 30 C 7.534306 7.974332 9.425675 7.691141 6.301630 31 C 8.908447 9.295343 10.723858 8.996569 7.712264 32 H 1.094813 2.819715 2.626505 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140373 2.573191 34 H 2.759436 1.090117 2.832219 4.230136 3.107015 35 H 2.161937 4.171014 3.544630 1.090888 2.736749 36 H 2.170837 4.236392 2.700593 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718690 38 H 3.217835 2.404950 2.735698 3.771428 3.741290 39 H 3.746713 3.873323 2.128294 3.621137 4.934118 40 H 5.150161 5.083099 3.426089 5.633030 6.461771 41 H 5.619021 5.714861 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903509 6.380765 5.604758 43 H 4.946233 5.441174 7.184539 5.796167 3.496981 44 H 6.482102 4.455649 5.010261 7.272323 6.979278 45 H 6.352383 6.867403 8.598837 6.902578 4.858212 46 H 4.552323 5.179580 6.189211 4.603471 3.702331 47 H 8.295288 8.715227 10.415140 8.644086 6.871674 48 H 7.033792 7.480609 8.555437 6.964839 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631922 6.808524 0.000000 19 C 1.384411 2.782277 7.990671 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288957 6.806551 4.478981 4.968649 22 C 6.648108 7.285494 1.372740 7.999749 8.550142 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903832 7.786317 1.469629 9.254914 9.154904 25 C 4.861516 4.328651 7.237740 5.529103 5.053340 26 C 9.117618 9.145221 2.510049 10.482705 10.510233 27 C 8.097909 7.561340 2.478921 9.399749 8.933399 28 C 10.310567 10.136682 3.778513 11.668274 11.514814 29 C 9.417321 8.728029 3.758380 10.701997 10.089638 30 C 10.450983 9.955823 4.270742 11.773987 11.330044 31 C 11.795438 11.172361 5.699778 13.103934 12.536800 32 H 2.737324 3.840779 4.307101 3.963153 4.805914 33 H 4.134278 4.488499 3.602836 5.466096 5.744434 34 H 2.891722 4.130452 4.755216 4.170794 5.125250 35 H 4.566254 3.837883 4.079915 5.586698 4.992771 36 H 3.377552 2.988432 5.339512 4.157679 3.834869 37 H 4.549281 4.619435 4.296262 5.509138 5.565855 38 H 4.019690 2.911169 4.912677 5.076485 4.230151 39 H 3.350049 1.084237 6.598174 3.866425 2.150025 40 H 2.152632 3.865596 8.642458 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644280 4.777234 7.078279 4.330021 5.335738 43 H 7.566083 8.324840 2.218450 8.906868 9.576067 44 H 5.749551 4.879503 7.945252 6.311825 5.509612 45 H 9.243672 9.539405 2.743478 10.610964 10.878284 46 H 7.330818 6.597805 2.663345 8.588024 7.958774 47 H 11.244276 11.168497 4.655468 12.610664 12.545281 48 H 9.755246 8.808428 4.626447 10.985227 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029968 8.838847 0.000000 24 C 7.794517 2.538645 9.791052 0.000000 25 C 2.086570 7.653003 5.590020 7.924467 0.000000 26 C 8.852614 3.030027 11.093489 1.402127 9.055837 27 C 7.936008 3.772587 9.744812 1.401826 7.709412 28 C 9.883971 4.412454 12.195320 2.423649 9.872891 29 C 9.069291 4.954924 10.977506 2.423791 8.649426 30 C 9.987108 5.218167 12.148550 2.801346 9.692468 31 C 11.210893 6.623673 13.417953 4.230402 10.765287 32 H 4.929359 4.213960 4.829995 5.685375 6.023660 33 H 3.208292 3.810977 6.127739 4.619739 3.868348 34 H 2.646651 4.575539 5.115136 6.014847 4.133100 35 H 6.382245 4.856899 5.738626 4.878545 6.504967 36 H 6.127438 5.779510 4.325410 6.384906 6.556326 37 H 6.989406 4.637619 5.936478 5.353102 7.577072 38 H 3.679611 5.651657 5.129467 5.596200 3.147045 39 H 4.684181 7.266566 3.374083 7.406548 4.284266 40 H 4.983932 8.500544 2.161516 9.970619 6.271236 41 H 5.760237 9.423688 2.143443 9.829095 5.527625 42 H 1.081255 6.924629 5.119675 8.182846 3.146343 43 H 7.595603 1.080581 9.809716 2.947931 8.457579 44 H 3.131922 8.474929 6.178974 8.491048 1.081304 45 H 9.020328 2.734647 11.339596 2.163448 9.450610 46 H 7.315580 4.032620 8.835648 2.144818 6.981923 47 H 10.746618 5.075065 13.187783 3.407519 10.795552 48 H 9.384190 5.896528 11.128781 3.407726 8.735305 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133307 8.072623 7.511675 8.386585 33 H 5.709761 4.911535 6.804954 6.148324 6.998965 34 H 7.048162 6.464134 8.264020 7.770524 8.588489 35 H 6.211558 4.667546 7.149911 5.852187 7.001070 36 H 7.676291 6.349154 8.732417 7.586830 8.698708 37 H 6.506700 5.546921 7.603075 6.796124 7.734602 38 H 6.924815 5.236875 7.774026 6.310368 7.511388 39 H 8.794847 7.002195 9.678302 8.076351 9.363718 40 H 11.139578 10.224107 12.374196 11.553796 12.569795 41 H 11.209326 9.477708 12.141183 10.556062 11.849049 42 H 9.172725 8.486643 10.285263 9.676556 10.519752 43 H 2.924134 4.318466 4.259328 5.319253 5.300017 44 H 9.621306 8.125467 10.326242 8.943031 10.019293 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314864 3.267286 0.000000 34 H 9.949072 2.606439 1.780764 0.000000 35 H 8.242567 3.058884 4.237515 4.730084 0.000000 36 H 9.976735 2.501385 4.709215 4.529979 1.776824 37 H 9.043384 2.479274 4.850791 4.872645 1.774743 38 H 8.676853 4.031684 2.579978 3.457966 3.467099 39 H 10.511519 4.295905 4.523060 4.587543 3.519187 40 H 13.926513 4.492674 6.144100 4.649957 6.461713 41 H 12.992840 5.783565 6.598873 6.127114 5.550933 42 H 11.790298 4.886869 3.595789 2.547121 6.814288 43 H 6.634986 5.148145 4.651371 5.356389 5.914033 44 H 10.994469 6.956057 4.761087 5.185180 7.101981 45 H 4.581163 6.839933 5.913889 7.067266 6.678363 46 H 4.599323 5.561076 4.423981 5.957789 3.807834 47 H 2.672071 8.952575 7.694223 9.104388 8.170288 48 H 2.674057 8.040052 6.640290 8.296608 6.069038 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972031 4.807057 0.000000 39 H 3.126643 4.676646 2.427350 0.000000 40 H 4.968833 6.162085 6.053184 4.949699 0.000000 41 H 4.497181 6.266447 4.782464 2.502806 4.297323 42 H 6.391018 7.161940 4.508362 5.347408 4.613580 43 H 6.816733 5.600444 6.645084 8.327415 9.339355 44 H 7.239610 8.323977 3.672052 4.670919 7.088254 45 H 7.989381 6.720058 7.451827 9.301082 11.178759 46 H 5.514460 4.931997 4.326721 5.982560 9.464898 47 H 9.719776 8.518029 8.804434 10.736531 13.278708 48 H 7.830872 7.208535 6.397944 8.050638 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216482 0.000000 43 H 10.468838 7.588592 0.000000 44 H 5.794838 4.163030 9.281455 0.000000 45 H 11.648708 9.217496 2.264313 10.098769 0.000000 46 H 8.457015 7.930458 4.785618 7.373318 4.294283 47 H 13.193133 11.100792 4.711444 11.255837 2.455789 48 H 10.499107 10.081500 6.340755 8.908998 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757872 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983228945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2587 160. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 -0.000001353 -0.000000997 2 9 0.000000181 -0.000001180 -0.000000214 3 9 0.000000050 0.000000371 -0.000000103 4 8 -0.000000114 0.000000642 0.000000219 5 7 -0.000000021 -0.000000436 0.000001138 6 7 -0.000000059 -0.000000097 -0.000000559 7 7 -0.000000283 0.000000176 0.000001704 8 7 -0.000000298 -0.000000485 0.000002305 9 7 -0.000000127 0.000001397 0.000000056 10 6 0.000000102 -0.000000018 0.000000078 11 6 0.000000174 -0.000000204 -0.000000689 12 6 0.000000042 -0.000000635 0.000000557 13 6 0.000000090 0.000000112 -0.000000094 14 6 0.000000100 0.000000431 -0.000001291 15 6 0.000000153 -0.000000441 -0.000000751 16 6 -0.000000037 -0.000000523 -0.000000167 17 6 -0.000000209 0.000000773 -0.000000010 18 6 0.000000165 -0.000000412 -0.000000662 19 6 -0.000000019 -0.000000416 -0.000000295 20 6 -0.000000147 0.000000834 0.000000169 21 6 -0.000000052 -0.000001045 0.000001731 22 6 0.000000211 -0.000001161 -0.000000764 23 6 0.000000029 0.000000294 -0.000000165 24 6 0.000000127 -0.000000026 -0.000000503 25 6 -0.000000047 -0.000000108 0.000002159 26 6 0.000000073 -0.000000387 -0.000000597 27 6 -0.000000055 0.000000664 -0.000000242 28 6 -0.000000019 -0.000000051 -0.000000342 29 6 -0.000000142 0.000001014 -0.000000110 30 6 -0.000000005 0.000000725 -0.000000279 31 6 -0.000000167 0.000001066 -0.000000023 32 1 0.000000188 -0.000000651 -0.000000964 33 1 -0.000000033 -0.000000663 0.000000632 34 1 0.000000067 -0.000001185 0.000000400 35 1 0.000000007 0.000000903 -0.000001080 36 1 0.000000059 0.000000635 -0.000001301 37 1 0.000000145 0.000000315 -0.000001828 38 1 -0.000000161 0.000000640 0.000000793 39 1 -0.000000137 0.000001211 0.000000270 40 1 0.000000156 -0.000000878 -0.000000347 41 1 -0.000000151 0.000001388 0.000000219 42 1 -0.000000038 -0.000001440 0.000001531 43 1 0.000000286 -0.000001571 -0.000000855 44 1 -0.000000350 0.000000478 0.000002659 45 1 0.000000187 -0.000000922 -0.000000772 46 1 -0.000000058 0.000000908 -0.000000187 47 1 0.000000105 -0.000000268 -0.000000497 48 1 -0.000000176 0.000001578 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000042 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= 2.46D-11 DEPred=-1.11D-12 R=-2.22D+01 Trust test=-2.22D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00116 0.00229 0.00300 0.00362 0.00559 Eigenvalues --- 0.00696 0.00971 0.01260 0.01365 0.01509 Eigenvalues --- 0.01801 0.01866 0.01996 0.02057 0.02073 Eigenvalues --- 0.02136 0.02142 0.02170 0.02176 0.02182 Eigenvalues --- 0.02187 0.02206 0.02211 0.02223 0.02239 Eigenvalues --- 0.02248 0.02270 0.02277 0.02297 0.02438 Eigenvalues --- 0.02452 0.02509 0.02523 0.02891 0.03925 Eigenvalues --- 0.04895 0.04934 0.05412 0.05550 0.05631 Eigenvalues --- 0.05702 0.05837 0.06082 0.06573 0.06614 Eigenvalues --- 0.07016 0.08148 0.08392 0.09326 0.12743 Eigenvalues --- 0.14585 0.15165 0.15916 0.15965 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16020 0.16104 0.16291 0.16976 0.17152 Eigenvalues --- 0.18006 0.18969 0.19954 0.22014 0.22150 Eigenvalues --- 0.22732 0.22944 0.23303 0.23965 0.24183 Eigenvalues --- 0.24306 0.24657 0.24810 0.24969 0.25035 Eigenvalues --- 0.25068 0.25780 0.25873 0.26749 0.27208 Eigenvalues --- 0.28094 0.28877 0.29518 0.31073 0.31783 Eigenvalues --- 0.32076 0.33165 0.33736 0.34455 0.34513 Eigenvalues --- 0.34526 0.34599 0.34789 0.35237 0.35351 Eigenvalues --- 0.35402 0.35412 0.35451 0.35515 0.35558 Eigenvalues --- 0.35607 0.35650 0.35840 0.35938 0.36077 Eigenvalues --- 0.36346 0.41067 0.41740 0.42452 0.42939 Eigenvalues --- 0.43297 0.44343 0.45014 0.45622 0.46564 Eigenvalues --- 0.46769 0.46953 0.47553 0.47644 0.47742 Eigenvalues --- 0.48799 0.49485 0.50548 0.51093 0.52167 Eigenvalues --- 0.53443 0.54353 0.56742 0.56855 0.61882 Eigenvalues --- 0.64771 0.67493 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.82409168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16983 0.83017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 -0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 0.00000 -0.00000 2.54940 R8 2.73477 0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 -0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 -0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 -0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 -0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 -0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 0.00000 -0.00000 2.64907 R42 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 0.00000 2.09675 A4 1.91012 0.00000 -0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 1.85584 A18 1.91900 0.00000 -0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87442 0.00000 -0.00000 0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 -0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 -0.00000 0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 0.00000 -0.00000 1.89240 A36 1.98245 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.009651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721267 2.571819 2 9 0 -3.563303 -1.081497 1.750261 3 9 0 -7.003150 -1.086607 -1.416449 4 8 0 -0.861108 0.263005 -1.266424 5 7 0 -2.108783 2.032588 0.713262 6 7 0 1.543378 -1.030783 0.240100 7 7 0 -1.804672 2.730431 -0.400540 8 7 0 -3.487958 3.731868 0.714494 9 7 0 8.626436 0.976633 -1.667273 10 6 0 -1.548771 -0.219163 -0.143086 11 6 0 -0.888391 -1.573945 0.260458 12 6 0 -1.411870 0.799741 1.011137 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801925 -2.522870 -0.935997 15 6 0 0.473206 -1.397050 0.874662 16 6 0 -3.961895 -0.872434 0.475510 17 6 0 -3.506026 -0.265235 -1.770078 18 6 0 2.642915 -0.977250 1.065332 19 6 0 -5.298927 -1.091081 0.190674 20 6 0 -4.839360 -0.472341 -2.107386 21 6 0 -3.115095 2.640407 1.360348 22 6 0 2.394473 -1.319079 2.371412 23 6 0 -5.715844 -0.882084 -1.115279 24 6 0 3.936043 -0.568145 0.499413 25 6 0 -2.661439 3.737618 -0.355491 26 6 0 5.118843 -0.609065 1.251256 27 6 0 3.995101 -0.122700 -0.828445 28 6 0 6.325092 -0.212476 0.699462 29 6 0 5.196978 0.275512 -1.390838 30 6 0 6.371531 0.234060 -0.628596 31 6 0 7.614817 0.643502 -1.202009 32 1 0 -1.536545 -2.017189 1.023378 33 1 0 -0.351211 1.024848 1.150446 34 1 0 -1.821692 0.405577 1.941211 35 1 0 -0.139626 -2.106775 -1.696432 36 1 0 -1.790443 -2.680095 -1.375167 37 1 0 -0.406726 -3.491414 -0.618867 38 1 0 -1.041923 1.220482 -1.327645 39 1 0 -2.795742 0.047118 -2.527378 40 1 0 -5.987951 -1.412723 0.962347 41 1 0 -5.199580 -0.321591 -3.118693 42 1 0 -3.531515 2.262187 2.283741 43 1 0 3.077078 -1.351412 3.208467 44 1 0 -2.680755 4.500099 -1.121956 45 1 0 5.103978 -0.961203 2.277598 46 1 0 3.079651 -0.093549 -1.408884 47 1 0 7.235629 -0.248700 1.288002 48 1 0 5.233710 0.620618 -2.418720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608807 4.267310 6.290360 0.000000 5 N 5.067115 3.590059 6.182222 2.933816 0.000000 6 N 2.560281 5.325537 8.705768 3.118502 4.790240 7 N 5.927965 4.716940 6.528861 2.779974 1.349082 8 N 7.147263 4.924122 6.333655 4.780940 2.188533 9 N 9.349039 12.825957 15.767175 9.522786 11.046579 10 C 3.857083 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101157 6.359229 2.388828 3.834249 12 C 3.665058 2.951952 6.380744 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905473 14 C 3.915697 4.113241 6.383485 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020005 4.295944 16 C 5.219832 1.351878 3.588121 3.733421 3.453940 17 C 6.246786 3.614188 3.609651 2.743773 3.660499 18 C 2.536637 6.244769 9.960812 4.387881 5.635753 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390012 4.108629 2.353020 4.132122 4.656906 21 C 5.947532 3.769018 6.059555 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131827 5.853413 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620258 11.117790 5.178962 6.584031 25 C 7.067927 5.335862 6.576415 4.017951 2.086813 26 C 4.704571 8.709297 12.421248 6.546681 7.714035 27 C 4.969549 8.043536 11.056056 4.891151 6.654286 28 C 6.078417 9.981970 13.523432 7.465405 8.727586 29 C 6.287438 9.404813 12.275958 6.059377 7.803121 30 C 6.763993 10.300027 13.462799 7.260767 8.772172 31 C 8.189153 11.689392 14.721556 8.484706 10.007308 32 H 2.771178 2.347685 6.058260 3.301317 4.101747 33 H 3.279897 3.887673 7.436093 2.584891 2.072613 34 H 3.390630 2.298055 6.352007 3.351413 2.058505 35 H 4.375475 4.965123 6.944572 2.514219 5.178661 36 H 4.786857 3.932791 5.450983 3.088256 5.164519 37 H 3.825531 4.624332 7.066261 3.836855 5.931793 38 H 5.200383 4.596735 6.392712 0.976322 2.441927 39 H 6.453555 4.490114 4.496863 2.319357 3.862092 40 H 6.927120 2.570883 2.606847 5.836095 5.194243 41 H 8.345640 5.192454 2.595332 4.753418 5.457020 42 H 5.849647 3.386124 6.079315 4.871497 2.131499 43 H 2.447902 6.803960 11.093736 6.175784 6.676126 44 H 8.004265 6.338986 7.069732 4.613562 3.127905 45 H 4.436945 8.684141 12.658762 7.045639 7.964537 46 H 4.894649 7.421931 10.131588 3.959420 5.995315 47 H 6.780631 10.840856 14.517540 8.505533 9.636007 48 H 7.110597 9.882561 12.395962 6.213089 8.106489 6 7 8 9 10 6 N 0.000000 7 N 5.076079 0.000000 8 N 6.944222 2.253803 0.000000 9 N 7.605097 10.653095 12.650007 0.000000 10 C 3.219773 2.971846 4.484031 10.357988 0.000000 11 C 2.491774 4.450184 5.925837 10.037606 1.560251 12 C 3.560731 2.423776 3.604928 10.390994 1.545683 13 C 4.661745 3.413564 4.376849 11.802347 1.533383 14 C 3.018273 5.374885 7.004330 10.083416 2.548245 15 C 1.296953 4.883745 6.482459 8.864026 2.551788 16 C 5.512578 4.289721 4.634795 12.902583 2.575382 17 C 5.488474 3.707324 4.706405 12.196287 2.545599 18 C 1.375811 5.972998 7.738636 6.862019 4.427776 19 C 6.842749 5.211843 5.178304 14.200110 3.864623 20 C 6.823627 4.730793 5.240673 13.550678 3.840644 21 C 6.036055 2.196824 1.321908 12.239207 3.590379 22 C 2.313000 6.458719 7.928457 7.772942 4.804340 23 C 7.386167 5.372000 5.440597 14.472751 4.330026 24 C 2.450739 6.681790 8.582083 5.392648 5.533333 25 C 6.385363 1.323068 1.352047 11.694441 4.115734 26 C 3.739550 7.862297 9.654472 4.830679 6.822997 27 C 2.824420 6.477717 8.557717 4.833366 5.586907 28 C 4.872928 8.715719 10.576106 3.508789 7.918816 29 C 4.208938 7.485347 9.581593 3.511291 6.877988 30 C 5.066115 8.551851 10.547420 2.591305 7.948101 31 C 6.461059 9.681136 11.682576 1.162248 9.264818 32 H 3.327528 4.963802 6.079069 10.931091 2.143288 33 H 2.940037 2.725273 4.166196 9.409570 2.157530 34 H 4.034923 3.299853 3.917332 11.068453 2.192961 35 H 2.782160 5.277336 7.149380 9.292583 2.821640 36 H 4.055081 5.497626 6.954243 11.043928 2.762719 37 H 3.255063 6.380696 7.965403 10.132157 3.498323 38 H 3.769588 1.929056 4.057151 9.677395 1.932007 39 H 5.258209 3.564524 4.956438 11.492168 2.703829 40 H 7.575515 6.043427 5.725226 15.040088 4.727884 41 H 7.566500 5.313059 5.835537 13.962476 4.710960 42 H 6.385504 3.225927 2.150441 12.848305 3.997232 43 H 3.356522 7.315589 8.669448 7.745192 5.823519 44 H 7.091484 2.102306 2.148093 11.856000 4.950859 45 H 4.102939 8.278286 9.914109 5.632488 7.118244 46 H 2.440838 5.731337 7.891516 5.654987 4.800032 47 H 5.840503 9.667131 11.452910 3.488472 8.900256 48 H 4.838904 7.619919 9.775704 3.493138 7.203178 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834280 4.483823 17 C 3.561995 3.640717 1.396149 3.620051 4.910188 18 C 3.670694 4.427405 5.898385 4.273311 2.218158 19 C 4.437438 4.399725 2.449967 4.852055 5.820565 20 C 4.736071 4.805316 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598996 6.106013 5.423362 22 C 3.911301 4.563769 6.183127 4.754474 2.436720 23 C 5.067113 5.086686 2.796763 5.183718 6.521457 24 C 4.933953 5.543748 7.031994 5.322564 3.580381 25 C 5.633454 3.472783 4.210949 6.556562 6.140366 26 C 6.164376 6.685252 8.328175 6.595621 4.727016 27 C 5.209636 5.785351 7.039576 5.365057 4.114399 28 C 7.353955 7.809117 9.428930 7.668573 5.973146 29 C 6.571072 7.051324 8.307920 6.635108 5.499452 30 C 7.534306 7.974337 9.425676 7.691139 6.301630 31 C 8.908447 9.295348 10.723859 8.996567 7.712264 32 H 1.094813 2.819714 2.626506 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759436 1.090117 2.832219 4.230136 3.107016 35 H 2.161937 4.171015 3.544629 1.090888 2.736750 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735698 3.771429 3.741289 39 H 3.746713 3.873323 2.128294 3.621138 4.934118 40 H 5.150161 5.083099 3.426089 5.633028 6.461772 41 H 5.619022 5.714861 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903508 6.380764 5.604758 43 H 4.946233 5.441173 7.184538 5.796168 3.496981 44 H 6.482102 4.455649 5.010261 7.272323 6.979278 45 H 6.352384 6.867395 8.598834 6.902585 4.858213 46 H 4.552321 5.179597 6.189216 4.603461 3.702330 47 H 8.295289 8.715223 10.415138 8.644090 6.871675 48 H 7.033791 7.480623 8.555441 6.964831 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631922 6.808523 0.000000 19 C 1.384411 2.782277 7.990672 0.000000 20 C 2.757058 1.390845 8.142820 2.423864 0.000000 21 C 3.720223 4.288956 6.806552 4.478980 4.968648 22 C 6.648109 7.285493 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903833 7.786316 1.469629 9.254915 9.154904 25 C 4.861515 4.328651 7.237741 5.529102 5.053338 26 C 9.117617 9.145219 2.510049 10.482705 10.510232 27 C 8.097912 7.561341 2.478921 9.399751 8.933400 28 C 10.310567 10.136680 3.778513 11.668274 11.514813 29 C 9.417324 8.728030 3.758380 10.701999 10.089639 30 C 10.450984 9.955822 4.270742 11.773988 11.330044 31 C 11.795439 11.172361 5.699779 13.103935 12.536799 32 H 2.737325 3.840780 4.307101 3.963154 4.805916 33 H 4.134278 4.488499 3.602837 5.466096 5.744434 34 H 2.891722 4.130452 4.755217 4.170794 5.125250 35 H 4.566253 3.837882 4.079915 5.586697 4.992770 36 H 3.377551 2.988432 5.339512 4.157677 3.834869 37 H 4.549280 4.619435 4.296261 5.509137 5.565855 38 H 4.019689 2.911169 4.912677 5.076485 4.230150 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642459 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644279 4.777233 7.078281 4.330021 5.335737 43 H 7.566083 8.324839 2.218450 8.906868 9.576066 44 H 5.749550 4.879502 7.945253 6.311824 5.509610 45 H 9.243671 9.539403 2.743478 10.610963 10.878282 46 H 7.330823 6.597808 2.663345 8.588027 7.958776 47 H 11.244275 11.168494 4.655468 12.610663 12.545279 48 H 9.755250 8.808430 4.626447 10.985230 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029967 8.838847 0.000000 24 C 7.794521 2.538645 9.791052 0.000000 25 C 2.086571 7.653001 5.590019 7.924470 0.000000 26 C 8.852610 3.030027 11.093488 1.402127 9.055831 27 C 7.936023 3.772587 9.744813 1.401826 7.709427 28 C 9.883969 4.412454 12.195319 2.423649 9.872888 29 C 9.069306 4.954925 10.977507 2.423791 8.649442 30 C 9.987115 5.218168 12.148550 2.801346 9.692475 31 C 11.210901 6.623674 13.417953 4.230402 10.765296 32 H 4.929358 4.213960 4.829996 5.685375 6.023660 33 H 3.208293 3.810975 6.127739 4.619742 3.868348 34 H 2.646650 4.575539 5.115136 6.014850 4.133100 35 H 6.382245 4.856900 5.738625 4.878544 6.504967 36 H 6.127437 5.779510 4.325409 6.384906 6.556327 37 H 6.989405 4.637621 5.936478 5.353101 7.577072 38 H 3.679611 5.651655 5.129466 5.596201 3.147045 39 H 4.684181 7.266565 3.374083 7.406547 4.284265 40 H 4.983931 8.500545 2.161516 9.970621 6.271235 41 H 5.760236 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924629 5.119674 8.182850 3.146343 43 H 7.595602 1.080581 9.809716 2.947932 8.457577 44 H 3.131922 8.474927 6.178973 8.491051 1.081304 45 H 9.020316 2.734647 11.339595 2.163448 9.450597 46 H 7.315602 4.032620 8.835650 2.144818 6.981948 47 H 10.746611 5.075065 13.187782 3.407519 10.795544 48 H 9.384212 5.896529 11.128782 3.407726 8.735329 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072623 7.511674 8.386585 33 H 5.709757 4.911548 6.804953 6.148336 6.998971 34 H 7.048160 6.464143 8.264020 7.770534 8.588494 35 H 6.211562 4.667539 7.149913 5.852181 7.001068 36 H 7.676294 6.349149 8.732419 7.586825 8.698706 37 H 6.506705 5.546912 7.603078 6.796115 7.734599 38 H 6.924811 5.236883 7.774023 6.310376 7.511391 39 H 8.794845 7.002196 9.678300 8.076352 9.363718 40 H 11.139579 10.224110 12.374196 11.553799 12.569797 41 H 11.209324 9.477708 12.141181 10.556062 11.849048 42 H 9.172721 8.486657 10.285262 9.676570 10.519759 43 H 2.924133 4.318467 4.259328 5.319254 5.300018 44 H 9.621300 8.125482 10.326239 8.943048 10.019300 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314871 3.267286 0.000000 34 H 9.949077 2.606439 1.780764 0.000000 35 H 8.242564 3.058884 4.237516 4.730084 0.000000 36 H 9.976733 2.501385 4.709216 4.529979 1.776824 37 H 9.043381 2.479274 4.850792 4.872645 1.774743 38 H 8.676856 4.031684 2.579978 3.457966 3.467100 39 H 10.511518 4.295906 4.523060 4.587543 3.519187 40 H 13.926514 4.492674 6.144100 4.649957 6.461712 41 H 12.992839 5.783566 6.598873 6.127114 5.550932 42 H 11.790306 4.886868 3.595789 2.547120 6.814288 43 H 6.634987 5.148145 4.651369 5.356388 5.914034 44 H 10.994478 6.956056 4.761087 5.185180 7.101981 45 H 4.581163 6.839935 5.913879 7.067259 6.678370 46 H 4.599323 5.561074 4.424002 5.957803 3.807822 47 H 2.672071 8.952576 7.694218 9.104385 8.170292 48 H 2.674057 8.040050 6.640307 8.296621 6.069029 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807058 0.000000 39 H 3.126644 4.676646 2.427349 0.000000 40 H 4.968831 6.162084 6.053183 4.949699 0.000000 41 H 4.497182 6.266448 4.782463 2.502806 4.297323 42 H 6.391016 7.161939 4.508362 5.347407 4.613580 43 H 6.816734 5.600445 6.645082 8.327413 9.339356 44 H 7.239610 8.323977 3.672052 4.670918 7.088253 45 H 7.989388 6.720069 7.451820 9.301079 11.178758 46 H 5.514451 4.931981 4.326736 5.982562 9.464901 47 H 9.719780 8.518036 8.804429 10.736528 13.278707 48 H 7.830864 7.208522 6.397956 8.050639 11.895031 41 42 43 44 45 41 H 0.000000 42 H 6.216481 0.000000 43 H 10.468837 7.588591 0.000000 44 H 5.794837 4.163030 9.281453 0.000000 45 H 11.648706 9.217485 2.264310 10.098755 0.000000 46 H 8.457016 7.930478 4.785619 7.373344 4.294283 47 H 13.193131 11.100786 4.711444 11.255828 2.455789 48 H 10.499107 10.081520 6.340756 8.909024 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982540052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2415 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1286 578. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000238 -0.000001346 -0.000000893 2 9 0.000000137 -0.000001157 -0.000000357 3 9 -0.000000067 0.000000355 -0.000000139 4 8 -0.000000093 0.000000591 0.000000205 5 7 -0.000000123 -0.000000605 0.000001412 6 7 0.000000153 -0.000000058 -0.000000616 7 7 -0.000000101 0.000000113 0.000001598 8 7 -0.000000093 -0.000000627 0.000002267 9 7 -0.000000171 0.000001388 0.000000079 10 6 -0.000000024 -0.000000031 0.000000080 11 6 0.000000064 -0.000000207 -0.000000767 12 6 0.000000007 -0.000000645 0.000000524 13 6 -0.000000052 0.000000070 -0.000000044 14 6 0.000000075 0.000000437 -0.000001297 15 6 0.000000130 -0.000000451 -0.000000707 16 6 0.000000095 -0.000000492 -0.000000175 17 6 -0.000000060 0.000000758 0.000000154 18 6 0.000000060 -0.000000427 -0.000000613 19 6 0.000000105 -0.000000412 -0.000000191 20 6 -0.000000098 0.000000868 0.000000062 21 6 -0.000000070 -0.000000865 0.000001575 22 6 0.000000226 -0.000001167 -0.000000827 23 6 -0.000000003 0.000000273 -0.000000078 24 6 0.000000042 -0.000000055 -0.000000481 25 6 -0.000000405 0.000000108 0.000002307 26 6 0.000000133 -0.000000393 -0.000000581 27 6 -0.000000061 0.000000677 -0.000000273 28 6 0.000000026 -0.000000049 -0.000000396 29 6 -0.000000115 0.000001042 -0.000000099 30 6 -0.000000061 0.000000697 -0.000000198 31 6 -0.000000070 0.000001095 -0.000000074 32 1 0.000000194 -0.000000658 -0.000000958 33 1 0.000000025 -0.000000638 0.000000641 34 1 0.000000084 -0.000001169 0.000000375 35 1 0.000000023 0.000000912 -0.000001087 36 1 0.000000075 0.000000642 -0.000001289 37 1 0.000000157 0.000000304 -0.000001817 38 1 -0.000000151 0.000000684 0.000000780 39 1 -0.000000144 0.000001208 0.000000241 40 1 0.000000135 -0.000000877 -0.000000357 41 1 -0.000000182 0.000001389 0.000000168 42 1 0.000000005 -0.000001436 0.000001471 43 1 0.000000257 -0.000001574 -0.000000882 44 1 -0.000000314 0.000000429 0.000002661 45 1 0.000000186 -0.000000960 -0.000000773 46 1 -0.000000078 0.000000941 -0.000000181 47 1 0.000000092 -0.000000298 -0.000000513 48 1 -0.000000186 0.000001616 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000018 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= 1.36D-12 DEPred=-8.01D-12 R=-1.70D-01 Trust test=-1.70D-01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00130 0.00280 0.00308 0.00361 0.00535 Eigenvalues --- 0.00667 0.00973 0.01228 0.01371 0.01504 Eigenvalues --- 0.01802 0.01866 0.01976 0.02056 0.02073 Eigenvalues --- 0.02136 0.02143 0.02169 0.02171 0.02182 Eigenvalues --- 0.02184 0.02204 0.02211 0.02219 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02297 0.02435 Eigenvalues --- 0.02453 0.02513 0.02527 0.02896 0.03927 Eigenvalues --- 0.04879 0.04921 0.05412 0.05548 0.05629 Eigenvalues --- 0.05701 0.05842 0.06050 0.06571 0.06608 Eigenvalues --- 0.06989 0.08099 0.08391 0.09323 0.12672 Eigenvalues --- 0.14531 0.15181 0.15648 0.15965 0.15997 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16021 0.16106 0.16208 0.16961 0.17164 Eigenvalues --- 0.17833 0.18863 0.20136 0.22019 0.22165 Eigenvalues --- 0.22721 0.22954 0.23251 0.23937 0.24171 Eigenvalues --- 0.24275 0.24662 0.24784 0.24969 0.25038 Eigenvalues --- 0.25060 0.25758 0.25848 0.26721 0.27184 Eigenvalues --- 0.28066 0.28894 0.29534 0.30909 0.31822 Eigenvalues --- 0.32090 0.33134 0.33837 0.34457 0.34506 Eigenvalues --- 0.34532 0.34600 0.34789 0.35199 0.35299 Eigenvalues --- 0.35398 0.35408 0.35445 0.35501 0.35551 Eigenvalues --- 0.35602 0.35646 0.35837 0.35925 0.36045 Eigenvalues --- 0.36347 0.41012 0.41709 0.42454 0.42956 Eigenvalues --- 0.43009 0.44472 0.44970 0.45568 0.46521 Eigenvalues --- 0.46770 0.46984 0.47545 0.47638 0.47743 Eigenvalues --- 0.48846 0.49518 0.50484 0.51072 0.52279 Eigenvalues --- 0.53594 0.54221 0.56460 0.56780 0.61781 Eigenvalues --- 0.64744 0.67129 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.98016475D-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= 1.29766668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.365834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721257 2.571823 2 9 0 -3.563303 -1.081496 1.750262 3 9 0 -7.003148 -1.086613 -1.416450 4 8 0 -0.861109 0.263005 -1.266424 5 7 0 -2.108786 2.032590 0.713259 6 7 0 1.543379 -1.030781 0.240101 7 7 0 -1.804674 2.730432 -0.400543 8 7 0 -3.487963 3.731867 0.714487 9 7 0 8.626438 0.976627 -1.667274 10 6 0 -1.548771 -0.219162 -0.143085 11 6 0 -0.888390 -1.573943 0.260460 12 6 0 -1.411872 0.799743 1.011137 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801923 -2.522870 -0.935993 15 6 0 0.473207 -1.397046 0.874665 16 6 0 -3.961895 -0.872435 0.475511 17 6 0 -3.506025 -0.265237 -1.770078 18 6 0 2.642916 -0.977247 1.065333 19 6 0 -5.298926 -1.091084 0.190674 20 6 0 -4.839359 -0.472345 -2.107386 21 6 0 -3.115100 2.640408 1.360343 22 6 0 2.394473 -1.319071 2.371415 23 6 0 -5.715843 -0.882088 -1.115279 24 6 0 3.936044 -0.568145 0.499413 25 6 0 -2.661443 3.737618 -0.355496 26 6 0 5.118848 -0.609085 1.251250 27 6 0 3.995099 -0.122681 -0.828438 28 6 0 6.325097 -0.212498 0.699455 29 6 0 5.196976 0.275530 -1.390832 30 6 0 6.371533 0.234057 -0.628596 31 6 0 7.614819 0.643498 -1.202010 32 1 0 -1.536544 -2.017187 1.023381 33 1 0 -0.351213 1.024853 1.150445 34 1 0 -1.821694 0.405581 1.941210 35 1 0 -0.139625 -2.106774 -1.696429 36 1 0 -1.790441 -2.680096 -1.375163 37 1 0 -0.406722 -3.491413 -0.618862 38 1 0 -1.041924 1.220482 -1.327646 39 1 0 -2.795741 0.047115 -2.527378 40 1 0 -5.987950 -1.412725 0.962348 41 1 0 -5.199579 -0.321597 -3.118694 42 1 0 -3.531521 2.262188 2.283736 43 1 0 3.077078 -1.351400 3.208470 44 1 0 -2.680758 4.500098 -1.121962 45 1 0 5.103985 -0.961241 2.277585 46 1 0 3.079646 -0.093515 -1.408872 47 1 0 7.235637 -0.248739 1.287989 48 1 0 5.233705 0.620651 -2.418709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608806 4.267309 6.290360 0.000000 5 N 5.067113 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325538 8.705769 3.118503 4.790243 7 N 5.927963 4.716941 6.528862 2.779975 1.349082 8 N 7.147261 4.924121 6.333654 4.780939 2.188533 9 N 9.349038 12.825958 15.767177 9.522788 11.046585 10 C 3.857082 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665056 2.951952 6.380744 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905473 14 C 3.915698 4.113240 6.383484 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020005 4.295944 16 C 5.219832 1.351878 3.588121 3.733421 3.453940 17 C 6.246785 3.614188 3.609651 2.743773 3.660499 18 C 2.536637 6.244770 9.960812 4.387882 5.635756 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656906 21 C 5.947531 3.769017 6.059553 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131827 5.853414 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620259 11.117791 5.178964 6.584035 25 C 7.067924 5.335862 6.576415 4.017951 2.086813 26 C 4.704571 8.709301 12.421250 6.546686 7.714050 27 C 4.969549 8.043535 11.056055 4.891149 6.654279 28 C 6.078417 9.981974 13.523434 7.465410 8.727599 29 C 6.287438 9.404811 12.275958 6.059375 7.803116 30 C 6.763992 10.300029 13.462800 7.260769 8.772177 31 C 8.189153 11.689393 14.721557 8.484708 10.007313 32 H 2.771178 2.347685 6.058259 3.301317 4.101747 33 H 3.279895 3.887673 7.436093 2.584891 2.072613 34 H 3.390628 2.298055 6.352008 3.351413 2.058505 35 H 4.375476 4.965122 6.944571 2.514219 5.178660 36 H 4.786858 3.932791 5.450983 3.088257 5.164519 37 H 3.825533 4.624332 7.066261 3.836855 5.931793 38 H 5.200381 4.596735 6.392713 0.976322 2.441927 39 H 6.453554 4.490114 4.496863 2.319357 3.862091 40 H 6.927119 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753418 5.457019 42 H 5.849645 3.386122 6.079312 4.871496 2.131499 43 H 2.447902 6.803960 11.093736 6.175783 6.676125 44 H 8.004262 6.338986 7.069733 4.613561 3.127904 45 H 4.436945 8.684147 12.658764 7.045646 7.964559 46 H 4.894648 7.421927 10.131586 3.959412 5.995297 47 H 6.780631 10.840861 14.517542 8.505539 9.636027 48 H 7.110596 9.882558 12.395961 6.213085 8.106477 6 7 8 9 10 6 N 0.000000 7 N 5.076082 0.000000 8 N 6.944225 2.253803 0.000000 9 N 7.605097 10.653100 12.650014 0.000000 10 C 3.219775 2.971847 4.484030 10.357990 0.000000 11 C 2.491774 4.450185 5.925837 10.037606 1.560251 12 C 3.560733 2.423776 3.604928 10.390998 1.545683 13 C 4.661745 3.413565 4.376848 11.802348 1.533383 14 C 3.018272 5.374886 7.004330 10.083414 2.548246 15 C 1.296953 4.883745 6.482459 8.864026 2.551788 16 C 5.512579 4.289723 4.634794 12.902584 2.575382 17 C 5.488475 3.707325 4.706404 12.196289 2.545599 18 C 1.375811 5.973000 7.738639 6.862019 4.427777 19 C 6.842749 5.211844 5.178303 14.200112 3.864622 20 C 6.823627 4.730794 5.240672 13.550680 3.840644 21 C 6.036058 2.196824 1.321908 12.239213 3.590379 22 C 2.313000 6.458719 7.928458 7.772942 4.804340 23 C 7.386167 5.372001 5.440596 14.472752 4.330026 24 C 2.450739 6.681794 8.582088 5.392648 5.533334 25 C 6.385366 1.323068 1.352047 11.694448 4.115734 26 C 3.739549 7.862311 9.654490 4.830679 6.823001 27 C 2.824421 6.477708 8.557709 4.833367 5.586905 28 C 4.872928 8.715733 10.576124 3.508789 7.918820 29 C 4.208939 7.485340 9.581587 3.511291 6.877986 30 C 5.066115 8.551856 10.547426 2.591305 7.948103 31 C 6.461059 9.681141 11.682584 1.162248 9.264820 32 H 3.327528 4.963802 6.079069 10.931091 2.143288 33 H 2.940040 2.725272 4.166196 9.409575 2.157530 34 H 4.034925 3.299853 3.917332 11.068456 2.192961 35 H 2.782159 5.277336 7.149379 9.292582 2.821639 36 H 4.055080 5.497627 6.954243 11.043927 2.762719 37 H 3.255061 6.380696 7.965403 10.132154 3.498323 38 H 3.769590 1.929056 4.057151 9.677398 1.932008 39 H 5.258209 3.564524 4.956436 11.492169 2.703829 40 H 7.575516 6.043428 5.725225 15.040089 4.727884 41 H 7.566500 5.313060 5.835536 13.962477 4.710959 42 H 6.385507 3.225927 2.150441 12.848312 3.997231 43 H 3.356522 7.315588 8.669448 7.745191 5.823518 44 H 7.091486 2.102306 2.148093 11.856007 4.950859 45 H 4.102937 8.278308 9.914137 5.632489 7.118250 46 H 2.440840 5.731316 7.891495 5.654987 4.800026 47 H 5.840502 9.667151 11.452936 3.488472 8.900263 48 H 4.838905 7.619904 9.775688 3.493138 7.203175 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834280 4.483823 17 C 3.561995 3.640717 1.396149 3.620051 4.910188 18 C 3.670694 4.427407 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820565 20 C 4.736071 4.805316 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598995 6.106012 5.423362 22 C 3.911302 4.563770 6.183127 4.754474 2.436720 23 C 5.067112 5.086686 2.796763 5.183717 6.521457 24 C 4.933953 5.543751 7.031995 5.322562 3.580381 25 C 5.633454 3.472783 4.210949 6.556562 6.140366 26 C 6.164375 6.685263 8.328178 6.595614 4.727015 27 C 5.209637 5.785346 7.039574 5.365062 4.114400 28 C 7.353954 7.809127 9.428933 7.668567 5.973146 29 C 6.571073 7.051320 8.307918 6.635112 5.499453 30 C 7.534306 7.974340 9.425677 7.691138 6.301629 31 C 8.908447 9.295352 10.723860 8.996565 7.712264 32 H 1.094813 2.819714 2.626506 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107016 35 H 2.161937 4.171015 3.544628 1.090888 2.736750 36 H 2.170837 4.236393 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771429 3.741289 39 H 3.746713 3.873323 2.128294 3.621138 4.934118 40 H 5.150160 5.083099 3.426089 5.633028 6.461771 41 H 5.619022 5.714860 3.426162 5.380443 7.020257 42 H 5.078945 2.872485 3.903506 6.380763 5.604759 43 H 4.946233 5.441173 7.184538 5.796168 3.496981 44 H 6.482102 4.455649 5.010261 7.272323 6.979278 45 H 6.352382 6.867412 8.598839 6.902573 4.858211 46 H 4.552323 5.179583 6.189211 4.603472 3.702331 47 H 8.295288 8.715238 10.415143 8.644081 6.871674 48 H 7.033792 7.480615 8.555438 6.964838 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808524 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288954 6.806556 4.478979 4.968646 22 C 6.648109 7.285493 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903834 7.786317 1.469629 9.254915 9.154904 25 C 4.861516 4.328650 7.237744 5.529103 5.053338 26 C 9.117621 9.145222 2.510049 10.482707 10.510234 27 C 8.097910 7.561340 2.478921 9.399749 8.933399 28 C 10.310571 10.136683 3.778513 11.668277 11.514815 29 C 9.417323 8.728029 3.758380 10.701998 10.089638 30 C 10.450985 9.955823 4.270741 11.773989 11.330045 31 C 11.795441 11.172362 5.699779 13.103937 12.536800 32 H 2.737324 3.840780 4.307101 3.963154 4.805915 33 H 4.134278 4.488499 3.602840 5.466096 5.744433 34 H 2.891722 4.130451 4.755220 4.170794 5.125250 35 H 4.566252 3.837881 4.079914 5.586696 4.992769 36 H 3.377550 2.988433 5.339511 4.157677 3.834868 37 H 4.549280 4.619435 4.296259 5.509137 5.565855 38 H 4.019690 2.911169 4.912678 5.076485 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642459 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644277 4.777231 7.078285 4.330018 5.335734 43 H 7.566083 8.324839 2.218450 8.906869 9.576066 44 H 5.749551 4.879502 7.945255 6.311825 5.509611 45 H 9.243675 9.539406 2.743478 10.610967 10.878285 46 H 7.330819 6.597804 2.663345 8.588024 7.958773 47 H 11.244280 11.168498 4.655468 12.610667 12.545282 48 H 9.755248 8.808428 4.626447 10.985228 10.136971 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029965 8.838847 0.000000 24 C 7.794526 2.538645 9.791053 0.000000 25 C 2.086570 7.653002 5.590019 7.924475 0.000000 26 C 8.852627 3.030027 11.093490 1.402126 9.055848 27 C 7.936016 3.772586 9.744812 1.401826 7.709419 28 C 9.883985 4.412454 12.195321 2.423649 9.872905 29 C 9.069301 4.954924 10.977506 2.423791 8.649435 30 C 9.987121 5.218167 12.148551 2.801346 9.692480 31 C 11.210908 6.623673 13.417954 4.230402 10.765302 32 H 4.929358 4.213960 4.829996 5.685374 6.023660 33 H 3.208293 3.810976 6.127739 4.619746 3.868348 34 H 2.646651 4.575540 5.115136 6.014854 4.133100 35 H 6.382244 4.856900 5.738623 4.878543 6.504967 36 H 6.127436 5.779510 4.325408 6.384904 6.556327 37 H 6.989405 4.637620 5.936478 5.353098 7.577072 38 H 3.679610 5.651655 5.129467 5.596203 3.147045 39 H 4.684179 7.266565 3.374083 7.406547 4.284264 40 H 4.983930 8.500545 2.161516 9.970621 6.271236 41 H 5.760234 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924631 5.119671 8.182855 3.146343 43 H 7.595603 1.080581 9.809716 2.947931 8.457576 44 H 3.131922 8.474927 6.178974 8.491055 1.081304 45 H 9.020342 2.734648 11.339598 2.163448 9.450623 46 H 7.315583 4.032619 8.835648 2.144818 6.981926 47 H 10.746635 5.075065 13.187785 3.407519 10.795568 48 H 9.384199 5.896527 11.128781 3.407726 8.735313 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806534 6.133307 8.072622 7.511675 8.386584 33 H 5.709771 4.911542 6.804965 6.148331 6.998975 34 H 7.048171 6.464139 8.264029 7.770531 8.588497 35 H 6.211555 4.667545 7.149907 5.852186 7.001066 36 H 7.676288 6.349153 8.732413 7.586829 8.698705 37 H 6.506693 5.546918 7.603067 6.796119 7.734595 38 H 6.924819 5.236878 7.774031 6.310372 7.511394 39 H 8.794848 7.002195 9.678303 8.076351 9.363719 40 H 11.139581 10.224108 12.374199 11.553798 12.569798 41 H 11.209326 9.477707 12.141183 10.556061 11.849049 42 H 9.172738 8.486650 10.285278 9.676566 10.519766 43 H 2.924135 4.318465 4.259328 5.319252 5.300017 44 H 9.621317 8.125473 10.326256 8.943040 10.019306 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314875 3.267286 0.000000 34 H 9.949081 2.606439 1.780764 0.000000 35 H 8.242563 3.058884 4.237517 4.730085 0.000000 36 H 9.976732 2.501384 4.709216 4.529979 1.776824 37 H 9.043377 2.479274 4.850792 4.872645 1.774743 38 H 8.676859 4.031684 2.579978 3.457966 3.467100 39 H 10.511519 4.295906 4.523060 4.587543 3.519186 40 H 13.926515 4.492674 6.144100 4.649957 6.461711 41 H 12.992840 5.783566 6.598873 6.127114 5.550931 42 H 11.790313 4.886868 3.595790 2.547121 6.814286 43 H 6.634986 5.148145 4.651368 5.356389 5.914034 44 H 10.994484 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839932 5.913899 7.067275 6.678359 46 H 4.599323 5.561077 4.423985 5.957791 3.807835 47 H 2.672071 8.952574 7.694235 9.104399 8.170284 48 H 2.674057 8.040052 6.640297 8.296614 6.069037 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126645 4.676647 2.427349 0.000000 40 H 4.968830 6.162083 6.053184 4.949699 0.000000 41 H 4.497181 6.266448 4.782464 2.502806 4.297323 42 H 6.391015 7.161938 4.508362 5.347405 4.613577 43 H 6.816734 5.600446 6.645081 8.327413 9.339356 44 H 7.239611 8.323977 3.672052 4.670918 7.088254 45 H 7.989377 6.720050 7.451832 9.301082 11.178762 46 H 5.514461 4.931996 4.326722 5.982558 9.464898 47 H 9.719772 8.518020 8.804440 10.736531 13.278711 48 H 7.830871 7.208532 6.397947 8.050637 11.895029 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468837 7.588593 0.000000 44 H 5.794837 4.163030 9.281452 0.000000 45 H 11.648708 9.217510 2.264314 10.098781 0.000000 46 H 8.457013 7.930461 4.785617 7.373320 4.294283 47 H 13.193133 11.100809 4.711445 11.255852 2.455789 48 H 10.499106 10.081509 6.340754 8.909006 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982057862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000000 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2433 766. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 -0.000001406 -0.000000976 2 9 0.000000133 -0.000001161 -0.000000363 3 9 -0.000000053 0.000000353 -0.000000129 4 8 -0.000000073 0.000000614 0.000000196 5 7 -0.000000070 -0.000000561 0.000001322 6 7 0.000000081 -0.000000037 -0.000000587 7 7 -0.000000252 0.000000068 0.000001641 8 7 -0.000000237 -0.000000583 0.000002179 9 7 -0.000000160 0.000001391 0.000000073 10 6 -0.000000011 -0.000000033 0.000000094 11 6 0.000000066 -0.000000152 -0.000000705 12 6 0.000000015 -0.000000597 0.000000570 13 6 -0.000000053 0.000000072 -0.000000132 14 6 0.000000101 0.000000422 -0.000001311 15 6 0.000000146 -0.000000467 -0.000000690 16 6 0.000000062 -0.000000505 -0.000000112 17 6 -0.000000056 0.000000753 0.000000159 18 6 0.000000050 -0.000000483 -0.000000683 19 6 0.000000122 -0.000000415 -0.000000175 20 6 -0.000000131 0.000000861 0.000000081 21 6 0.000000050 -0.000001016 0.000001684 22 6 0.000000229 -0.000001129 -0.000000772 23 6 0.000000011 0.000000295 -0.000000140 24 6 0.000000047 -0.000000050 -0.000000490 25 6 -0.000000208 0.000000145 0.000002298 26 6 0.000000220 -0.000000371 -0.000000571 27 6 -0.000000023 0.000000710 -0.000000370 28 6 0.000000034 0.000000002 -0.000000491 29 6 -0.000000008 0.000001019 -0.000000033 30 6 -0.000000012 0.000000722 -0.000000245 31 6 -0.000000279 0.000001025 0.000000022 32 1 0.000000208 -0.000000646 -0.000000965 33 1 -0.000000020 -0.000000651 0.000000639 34 1 0.000000088 -0.000001172 0.000000365 35 1 0.000000016 0.000000910 -0.000001085 36 1 0.000000076 0.000000648 -0.000001287 37 1 0.000000146 0.000000316 -0.000001817 38 1 -0.000000148 0.000000658 0.000000778 39 1 -0.000000152 0.000001202 0.000000250 40 1 0.000000124 -0.000000880 -0.000000357 41 1 -0.000000182 0.000001391 0.000000174 42 1 -0.000000019 -0.000001423 0.000001501 43 1 0.000000286 -0.000001563 -0.000000848 44 1 -0.000000327 0.000000448 0.000002648 45 1 0.000000172 -0.000000935 -0.000000741 46 1 -0.000000067 0.000000910 -0.000000180 47 1 0.000000056 -0.000000278 -0.000000499 48 1 -0.000000204 0.000001579 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000727 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 0.000000034 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= -2.05D-11 DEPred=-1.37D-12 R= 1.50D+01 Trust test= 1.50D+01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00119 0.00243 0.00299 0.00361 0.00548 Eigenvalues --- 0.00690 0.00972 0.01258 0.01374 0.01504 Eigenvalues --- 0.01803 0.01870 0.01993 0.02058 0.02073 Eigenvalues --- 0.02136 0.02142 0.02172 0.02176 0.02182 Eigenvalues --- 0.02187 0.02206 0.02211 0.02223 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02297 0.02435 Eigenvalues --- 0.02453 0.02511 0.02524 0.02895 0.03928 Eigenvalues --- 0.04877 0.04925 0.05411 0.05549 0.05630 Eigenvalues --- 0.05702 0.05853 0.06076 0.06573 0.06613 Eigenvalues --- 0.06994 0.08121 0.08392 0.09313 0.12719 Eigenvalues --- 0.14591 0.15167 0.15695 0.15967 0.15997 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16022 0.16108 0.16223 0.16975 0.17143 Eigenvalues --- 0.17915 0.18898 0.20018 0.22016 0.22136 Eigenvalues --- 0.22714 0.22887 0.23280 0.23958 0.24156 Eigenvalues --- 0.24330 0.24665 0.24778 0.24970 0.25042 Eigenvalues --- 0.25061 0.25753 0.25854 0.26742 0.27204 Eigenvalues --- 0.28068 0.28901 0.29563 0.30891 0.31814 Eigenvalues --- 0.32163 0.33160 0.33804 0.34458 0.34511 Eigenvalues --- 0.34534 0.34598 0.34794 0.35187 0.35350 Eigenvalues --- 0.35402 0.35413 0.35457 0.35497 0.35549 Eigenvalues --- 0.35607 0.35652 0.35835 0.35960 0.36048 Eigenvalues --- 0.36342 0.41009 0.41716 0.42454 0.42967 Eigenvalues --- 0.42988 0.44491 0.45096 0.45569 0.46526 Eigenvalues --- 0.46765 0.46992 0.47558 0.47638 0.47755 Eigenvalues --- 0.48804 0.49498 0.50400 0.51096 0.52288 Eigenvalues --- 0.53630 0.54267 0.56513 0.56845 0.62027 Eigenvalues --- 0.64710 0.67421 1.26488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.48427837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19432046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 -0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00001 0.00001 3.12605 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 0.00000 0.00000 -0.00001 -0.00001 -2.79618 D6 -0.71619 -0.00000 0.00000 -0.00001 -0.00001 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00001 -0.00001 1.40694 D8 3.10188 0.00000 0.00000 -0.00000 -0.00000 3.10187 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 0.00000 0.00000 -0.99422 D11 1.08934 0.00000 0.00000 0.00000 0.00000 1.08934 D12 -3.13123 -0.00000 0.00000 0.00000 0.00000 -3.13123 D13 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09610 D14 -2.10352 0.00000 0.00000 -0.00001 -0.00001 -2.10353 D15 -0.04090 -0.00000 0.00000 -0.00001 -0.00001 -0.04090 D16 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D17 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D18 -3.10159 0.00000 0.00000 0.00000 0.00000 -3.10159 D19 0.04681 -0.00000 0.00000 0.00001 0.00001 0.04682 D20 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D21 -3.12479 -0.00000 0.00000 -0.00001 -0.00001 -3.12480 D22 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D23 -3.13385 0.00000 0.00000 -0.00000 -0.00000 -3.13385 D24 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D26 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 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D47 1.14298 0.00000 0.00000 0.00000 0.00000 1.14298 D48 -3.08548 -0.00000 0.00000 0.00000 0.00000 -3.08548 D49 0.06268 -0.00000 0.00000 0.00000 0.00000 0.06268 D50 1.13784 -0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 -0.00000 0.00000 0.00000 0.00000 -1.99718 D52 -0.97456 0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 0.00000 0.00000 0.00000 0.00000 2.17360 D54 1.12464 -0.00000 0.00000 -0.00000 -0.00000 1.12464 D55 -0.97655 -0.00000 0.00000 -0.00000 -0.00000 -0.97655 D56 -3.06771 -0.00000 0.00000 -0.00000 -0.00000 -3.06771 D57 -1.06628 0.00000 0.00000 0.00000 0.00000 -1.06628 D58 3.11571 0.00000 0.00000 0.00000 0.00000 3.11571 D59 1.02455 0.00000 0.00000 0.00000 0.00000 1.02455 D60 -3.11777 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D61 1.06422 0.00000 0.00000 -0.00000 -0.00000 1.06422 D62 -1.02694 0.00000 0.00000 -0.00000 -0.00000 -1.02694 D63 1.93052 -0.00000 0.00000 -0.00002 -0.00002 1.93050 D64 -1.23581 -0.00000 0.00000 -0.00001 -0.00001 -1.23583 D65 -2.17801 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0.00000 0.00000 0.00000 3.13225 D84 -0.00861 0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 0.00000 0.00000 -0.00001 -0.00001 -3.13457 D87 3.13829 0.00000 0.00000 0.00001 0.00001 3.13830 D88 0.00160 -0.00000 0.00000 -0.00001 -0.00001 0.00160 D89 -3.03794 -0.00000 0.00000 -0.00009 -0.00009 -3.03803 D90 0.10442 -0.00000 0.00000 -0.00009 -0.00009 0.10433 D91 0.10930 -0.00000 0.00000 -0.00010 -0.00010 0.10920 D92 -3.03153 -0.00000 0.00000 -0.00010 -0.00010 -3.03162 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00001 -0.00001 -3.12840 D105 3.13683 0.00000 0.00000 0.00001 0.00001 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13959 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.13097 0.00000 0.00000 0.00001 0.00001 3.13098 D112 -0.00672 0.00000 0.00000 0.00001 0.00001 -0.00671 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.491514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721250 2.571814 2 9 0 -3.563306 -1.081516 1.750249 3 9 0 -7.003142 -1.086604 -1.416474 4 8 0 -0.861107 0.263031 -1.266411 5 7 0 -2.108798 2.032584 0.713293 6 7 0 1.543383 -1.030782 0.240093 7 7 0 -1.804690 2.730442 -0.400500 8 7 0 -3.487990 3.731850 0.714539 9 7 0 8.626453 0.976577 -1.667293 10 6 0 -1.548771 -0.219153 -0.143081 11 6 0 -0.888387 -1.573938 0.260449 12 6 0 -1.411877 0.799737 1.011155 13 6 0 -3.027570 -0.455747 -0.472385 14 6 0 -0.801918 -2.522851 -0.936015 15 6 0 0.473210 -1.397044 0.874655 16 6 0 -3.961895 -0.872441 0.475499 17 6 0 -3.506020 -0.265214 -1.770080 18 6 0 2.642918 -0.977241 1.065328 19 6 0 -5.298925 -1.091090 0.190655 20 6 0 -4.839352 -0.472321 -2.107395 21 6 0 -3.115118 2.640386 1.360382 22 6 0 2.394471 -1.319060 2.371410 23 6 0 -5.715839 -0.882079 -1.115297 24 6 0 3.936048 -0.568145 0.499408 25 6 0 -2.661467 3.737621 -0.355442 26 6 0 5.118833 -0.608978 1.251280 27 6 0 3.995125 -0.122797 -0.828482 28 6 0 6.325085 -0.212404 0.699482 29 6 0 5.197005 0.275400 -1.390879 30 6 0 6.371542 0.234032 -0.628609 31 6 0 7.614831 0.643459 -1.202026 32 1 0 -1.536540 -2.017191 1.023364 33 1 0 -0.351220 1.024849 1.150466 34 1 0 -1.821698 0.405561 1.941224 35 1 0 -0.139621 -2.106746 -1.696446 36 1 0 -1.790436 -2.680075 -1.375186 37 1 0 -0.406715 -3.491396 -0.618895 38 1 0 -1.041929 1.220507 -1.327623 39 1 0 -2.795735 0.047151 -2.527375 40 1 0 -5.987951 -1.412743 0.962322 41 1 0 -5.199569 -0.321561 -3.118702 42 1 0 -3.531538 2.262150 2.283770 43 1 0 3.077075 -1.351394 3.208466 44 1 0 -2.680787 4.500111 -1.121898 45 1 0 5.103954 -0.961033 2.277650 46 1 0 3.079686 -0.093710 -1.408942 47 1 0 7.235609 -0.248560 1.288045 48 1 0 5.233750 0.620429 -2.418786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608795 4.267309 6.290361 0.000000 5 N 5.067093 3.590055 6.182221 2.933816 0.000000 6 N 2.560281 5.325544 8.705769 3.118505 4.790256 7 N 5.927945 4.716935 6.528855 2.779976 1.349082 8 N 7.147241 4.924110 6.333641 4.780939 2.188533 9 N 9.349040 12.825973 15.767177 9.522796 11.046626 10 C 3.857073 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359229 2.388828 3.834249 12 C 3.665038 2.951952 6.380745 2.403894 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905471 14 C 3.915705 4.113238 6.383481 2.806030 5.017982 15 C 1.748712 4.142425 7.825694 3.020002 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453937 17 C 6.246780 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244775 9.960812 4.387878 5.635759 19 C 6.524277 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132123 4.656905 21 C 5.947510 3.769008 6.059547 4.199098 1.341949 22 C 1.711967 5.994780 10.134951 5.131816 5.853401 23 C 7.483950 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620267 11.117791 5.178963 6.584049 25 C 7.067906 5.335854 6.576403 4.017952 2.086813 26 C 4.704571 8.709294 12.421245 6.546666 7.714008 27 C 4.969551 8.043561 11.056063 4.891178 6.654367 28 C 6.078418 9.981971 13.523429 7.465395 8.727573 29 C 6.287440 9.404837 12.275964 6.059403 7.803204 30 C 6.763994 10.300041 13.462800 7.260774 8.772209 31 C 8.189154 11.689407 14.721557 8.484715 10.007351 32 H 2.771179 2.347686 6.058263 3.301317 4.101744 33 H 3.279875 3.887674 7.436093 2.584887 2.072614 34 H 3.390609 2.298058 6.352012 3.351413 2.058505 35 H 4.375482 4.965121 6.944566 2.514223 5.178663 36 H 4.786865 3.932786 5.450978 3.088261 5.164519 37 H 3.825547 4.624331 7.066259 3.836858 5.931793 38 H 5.200369 4.596732 6.392708 0.976322 2.441928 39 H 6.453548 4.490114 4.496863 2.319358 3.862092 40 H 6.927121 2.570883 2.606847 5.836095 5.194239 41 H 8.345637 5.192454 2.595332 4.753419 5.457019 42 H 5.849624 3.386112 6.079309 4.871495 2.131499 43 H 2.447901 6.803961 11.093735 6.175772 6.676111 44 H 8.004245 6.338977 7.069718 4.613563 3.127905 45 H 4.436945 8.684127 12.658756 7.045612 7.964467 46 H 4.894651 7.421967 10.131600 3.959473 5.995446 47 H 6.780631 10.840850 14.517534 8.505514 9.635969 48 H 7.110599 9.882595 12.395972 6.213130 8.106609 6 7 8 9 10 6 N 0.000000 7 N 5.076096 0.000000 8 N 6.944240 2.253803 0.000000 9 N 7.605097 10.653148 12.650074 0.000000 10 C 3.219780 2.971846 4.484028 10.358001 0.000000 11 C 2.491774 4.450185 5.925834 10.037604 1.560251 12 C 3.560744 2.423776 3.604928 10.391027 1.545683 13 C 4.661748 3.413561 4.376841 11.802356 1.533382 14 C 3.018267 5.374887 7.004327 10.083399 2.548246 15 C 1.296953 4.883747 6.482460 8.864026 2.551787 16 C 5.512583 4.289717 4.634783 12.902594 2.575382 17 C 5.488475 3.707321 4.706397 12.196291 2.545598 18 C 1.375812 5.973005 7.738645 6.862019 4.427777 19 C 6.842752 5.211837 5.178290 14.200119 3.864622 20 C 6.823627 4.730788 5.240663 13.550679 3.840644 21 C 6.036071 2.196824 1.321908 12.239263 3.590377 22 C 2.313000 6.458708 7.928446 7.772945 4.804333 23 C 7.386169 5.371995 5.440583 14.472755 4.330026 24 C 2.450739 6.681810 8.582108 5.392649 5.533338 25 C 6.385381 1.323068 1.352047 11.694506 4.115733 26 C 3.739554 7.862269 9.654443 4.830679 6.822987 27 C 2.824416 6.477807 8.557816 4.833366 5.586935 28 C 4.872931 8.715706 10.576095 3.508789 7.918811 29 C 4.208935 7.485440 9.581699 3.511291 6.878015 30 C 5.066115 8.551893 10.547471 2.591305 7.948112 31 C 6.461058 9.681184 11.682637 1.162248 9.264830 32 H 3.327528 4.963800 6.079062 10.931089 2.143288 33 H 2.940054 2.725273 4.166198 9.409608 2.157530 34 H 4.034934 3.299853 3.917331 11.068483 2.192962 35 H 2.782155 5.277340 7.149379 9.292566 2.821640 36 H 4.055076 5.497628 6.954238 11.043912 2.762720 37 H 3.255053 6.380698 7.965399 10.132130 3.498323 38 H 3.769598 1.929058 4.057152 9.677422 1.932007 39 H 5.258209 3.564522 4.956433 11.492169 2.703830 40 H 7.575520 6.043421 5.725210 15.040098 4.727884 41 H 7.566499 5.313055 5.835527 13.962473 4.710959 42 H 6.385518 3.225927 2.150442 12.848359 3.997228 43 H 3.356522 7.315575 8.669435 7.745197 5.823511 44 H 7.091502 2.102306 2.148093 11.856071 4.950858 45 H 4.102947 8.278214 9.914028 5.632487 7.118222 46 H 2.440829 5.731485 7.891669 5.654987 4.800079 47 H 5.840506 9.667091 11.452866 3.488471 8.900243 48 H 4.838899 7.620058 9.775859 3.493138 7.203217 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159873 3.096077 1.394662 3.834277 4.483825 17 C 3.561995 3.640717 1.396149 3.620050 4.910186 18 C 3.670694 4.427410 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852051 5.820567 20 C 4.736071 4.805317 2.440510 4.677358 6.162065 21 C 4.891697 2.531990 3.598991 6.106009 5.423363 22 C 3.911301 4.563758 6.183123 4.754479 2.436720 23 C 5.067113 5.086687 2.796763 5.183714 6.521458 24 C 4.933953 5.543762 7.031997 5.322559 3.580382 25 C 5.633453 3.472783 4.210943 6.556562 6.140368 26 C 6.164380 6.685231 8.328167 6.595639 4.727019 27 C 5.209632 5.785413 7.039595 5.365020 4.114397 28 C 7.353958 7.809107 9.428925 7.668584 5.973148 29 C 6.571068 7.051385 8.307938 6.635072 5.499451 30 C 7.534305 7.974363 9.425683 7.691127 6.301630 31 C 8.908446 9.295379 10.723867 8.996552 7.712264 32 H 1.094813 2.819712 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759436 1.090117 2.832222 4.230136 3.107017 35 H 2.161937 4.171017 3.544626 1.090888 2.736750 36 H 2.170837 4.236393 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217836 2.404951 2.735695 3.771431 3.741289 39 H 3.746714 3.873324 2.128295 3.621138 4.934116 40 H 5.150161 5.083100 3.426089 5.633025 6.461774 41 H 5.619021 5.714861 3.426162 5.380441 7.020255 42 H 5.078941 2.872483 3.903503 6.380758 5.604757 43 H 4.946233 5.441161 7.184534 5.796173 3.496980 44 H 6.482102 4.455649 5.010254 7.272324 6.979280 45 H 6.352394 6.867342 8.598819 6.902626 4.858219 46 H 4.552312 5.179697 6.189248 4.603394 3.702326 47 H 8.295294 8.715195 10.415127 8.644113 6.871678 48 H 7.033784 7.480710 8.555469 6.964776 6.130228 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631926 6.808521 0.000000 19 C 1.384410 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720215 4.288952 6.806560 4.478971 4.968642 22 C 6.648108 7.285488 1.372740 7.999750 8.550138 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903839 7.786316 1.469629 9.254919 9.154903 25 C 4.861507 4.328644 7.237750 5.529092 5.053330 26 C 9.117613 9.145211 2.510050 10.482702 10.510225 27 C 8.097931 7.561353 2.478921 9.399765 8.933407 28 C 10.310566 10.136673 3.778514 11.668273 11.514806 29 C 9.417343 8.728041 3.758380 10.702014 10.089646 30 C 10.450993 9.955824 4.270742 11.773994 11.330044 31 C 11.795450 11.172363 5.699779 13.103943 12.536800 32 H 2.737327 3.840783 4.307102 3.963157 4.805918 33 H 4.134279 4.488498 3.602843 5.466097 5.744433 34 H 2.891726 4.130455 4.755222 4.170798 5.125254 35 H 4.566249 3.837877 4.079915 5.586692 4.992764 36 H 3.377546 2.988432 5.339511 4.157671 3.834866 37 H 4.549278 4.619434 4.296259 5.509134 5.565853 38 H 4.019686 2.911164 4.912679 5.076481 4.230146 39 H 3.350049 1.084237 6.598169 3.866425 2.150024 40 H 2.152632 3.865596 8.642464 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644271 4.777230 7.078288 4.330012 5.335733 43 H 7.566082 8.324833 2.218451 8.906869 9.576062 44 H 5.749541 4.879494 7.945261 6.311812 5.509599 45 H 9.243658 9.539389 2.743481 10.610954 10.878272 46 H 7.330853 6.597830 2.663345 8.588050 7.958791 47 H 11.244268 11.168483 4.655469 12.610657 12.545269 48 H 9.755278 8.808449 4.626447 10.985251 10.136985 21 22 23 24 25 21 C 0.000000 22 C 6.859662 0.000000 23 C 5.029959 8.838846 0.000000 24 C 7.794542 2.538646 9.791054 0.000000 25 C 2.086571 7.652990 5.590009 7.924493 0.000000 26 C 8.852583 3.030025 11.093483 1.402127 9.055802 27 C 7.936111 3.772591 9.744823 1.401826 7.709527 28 C 9.883958 4.412454 12.195315 2.423650 9.872876 29 C 9.069398 4.954929 10.977516 2.423792 8.649548 30 C 9.987159 5.218170 12.148553 2.801346 9.692524 31 C 11.210953 6.623676 13.417956 4.230403 10.765354 32 H 4.929352 4.213960 4.829999 5.685374 6.023656 33 H 3.208294 3.810963 6.127739 4.619759 3.868350 34 H 2.646650 4.575529 5.115141 6.014863 4.133099 35 H 6.382244 4.856905 5.738618 4.878540 6.504969 36 H 6.127432 5.779515 4.325404 6.384902 6.556325 37 H 6.989402 4.637630 5.936476 5.353092 7.577071 38 H 3.679611 5.651645 5.129462 5.596211 3.147047 39 H 4.684178 7.266558 3.374083 7.406545 4.284261 40 H 4.983921 8.500547 2.161516 9.970626 6.271224 41 H 5.760231 9.423682 2.143443 9.829091 5.527615 42 H 1.081255 6.924618 5.119668 8.182870 3.146344 43 H 7.595589 1.080581 9.809715 2.947933 8.457563 44 H 3.131922 8.474916 6.178960 8.491075 1.081304 45 H 9.020241 2.734643 11.339587 2.163449 9.450518 46 H 7.315739 4.032625 8.835667 2.144818 6.982106 47 H 10.746571 5.075063 13.187774 3.407519 10.795499 48 H 9.384346 5.896533 11.128797 3.407726 8.735487 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806541 6.133300 8.072626 7.511669 8.386583 33 H 5.709732 4.911623 6.804942 6.148407 6.999002 34 H 7.048140 6.464198 8.264011 7.770588 8.588518 35 H 6.211581 4.667498 7.149925 5.852143 7.001055 36 H 7.676312 6.349115 8.732429 7.586792 8.698694 37 H 6.506732 5.546853 7.603094 6.796057 7.734577 38 H 6.924792 5.236938 7.774013 6.310430 7.511412 39 H 8.794835 7.002206 9.678291 8.076361 9.363718 40 H 11.139577 10.224125 12.374197 11.553814 12.569805 41 H 11.209317 9.477712 12.141174 10.556064 11.849045 42 H 9.172695 8.486738 10.285251 9.676656 10.519801 43 H 2.924130 4.318473 4.259327 5.319261 5.300022 44 H 9.621270 8.125587 10.326226 8.943161 10.019353 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314906 3.267284 0.000000 34 H 9.949105 2.606436 1.780764 0.000000 35 H 8.242549 3.058884 4.237520 4.730086 0.000000 36 H 9.976718 2.501385 4.709217 4.529978 1.776824 37 H 9.043355 2.479274 4.850793 4.872644 1.774743 38 H 8.676881 4.031683 2.579978 3.457967 3.467103 39 H 10.511519 4.295908 4.523059 4.587546 3.519183 40 H 13.926523 4.492677 6.144102 4.649961 6.461707 41 H 12.992836 5.783569 6.598872 6.127118 5.550925 42 H 11.790355 4.886860 3.595791 2.547119 6.814284 43 H 6.634992 5.148145 4.651355 5.356376 5.914039 44 H 10.994541 6.956053 4.761088 5.185180 7.101984 45 H 4.581162 6.839946 5.913814 7.067207 6.678412 46 H 4.599323 5.561064 4.424123 5.957890 3.807744 47 H 2.672070 8.952581 7.694185 9.104358 8.170316 48 H 2.674057 8.040042 6.640408 8.296699 6.068969 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807060 0.000000 39 H 3.126647 4.676647 2.427345 0.000000 40 H 4.968824 6.162081 6.053180 4.949699 0.000000 41 H 4.497180 6.266446 4.782459 2.502806 4.297323 42 H 6.391008 7.161933 4.508362 5.347405 4.613570 43 H 6.816738 5.600455 6.645071 8.327406 9.339358 44 H 7.239609 8.323977 3.672053 4.670913 7.088240 45 H 7.989426 6.720133 7.451778 9.301064 11.178751 46 H 5.514391 4.931880 4.326834 5.982584 9.464924 47 H 9.719802 8.518071 8.804403 10.736514 13.278703 48 H 7.830812 7.208437 6.398038 8.050657 11.895052 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468832 7.588578 0.000000 44 H 5.794826 4.163030 9.281440 0.000000 45 H 11.648697 9.217411 2.264297 10.098673 0.000000 46 H 8.457025 7.930604 4.785628 7.373509 4.294284 47 H 13.193120 11.100747 4.711440 11.255781 2.455787 48 H 10.499114 10.081645 6.340765 8.909195 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757878 0.0627443 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980455956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3211 620. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 -0.000001239 -0.000000931 2 9 0.000000130 -0.000001168 -0.000000355 3 9 -0.000000129 0.000000336 -0.000000153 4 8 -0.000000197 0.000000508 0.000000087 5 7 -0.000000372 -0.000000582 0.000001381 6 7 0.000000109 -0.000000125 -0.000000564 7 7 0.000000105 0.000000195 0.000001617 8 7 0.000000025 -0.000000499 0.000002411 9 7 -0.000000230 0.000001372 0.000000104 10 6 0.000000120 -0.000000050 0.000000169 11 6 0.000000124 -0.000000272 -0.000000735 12 6 0.000000040 -0.000000610 0.000000470 13 6 -0.000000106 0.000000087 -0.000000159 14 6 0.000000037 0.000000432 -0.000001320 15 6 0.000000200 -0.000000367 -0.000000694 16 6 0.000000123 -0.000000501 -0.000000082 17 6 -0.000000046 0.000000762 0.000000152 18 6 -0.000000051 -0.000000301 -0.000000650 19 6 0.000000027 -0.000000410 -0.000000237 20 6 -0.000000165 0.000000844 0.000000090 21 6 0.000000007 -0.000000952 0.000001557 22 6 0.000000307 -0.000001301 -0.000000748 23 6 0.000000149 0.000000320 -0.000000087 24 6 0.000000091 -0.000000074 -0.000000483 25 6 -0.000000563 -0.000000109 0.000002245 26 6 0.000000197 -0.000000351 -0.000000564 27 6 -0.000000103 0.000000662 -0.000000348 28 6 -0.000000049 -0.000000111 -0.000000353 29 6 -0.000000104 0.000001057 -0.000000055 30 6 -0.000000047 0.000000713 -0.000000231 31 6 0.000000021 0.000001130 -0.000000122 32 1 0.000000194 -0.000000702 -0.000000960 33 1 0.000000000 -0.000000584 0.000000677 34 1 0.000000055 -0.000001194 0.000000369 35 1 0.000000020 0.000000923 -0.000001083 36 1 0.000000079 0.000000646 -0.000001288 37 1 0.000000148 0.000000325 -0.000001822 38 1 -0.000000060 0.000000728 0.000000794 39 1 -0.000000132 0.000001189 0.000000263 40 1 0.000000156 -0.000000883 -0.000000338 41 1 -0.000000184 0.000001388 0.000000174 42 1 -0.000000049 -0.000001384 0.000001433 43 1 0.000000293 -0.000001590 -0.000000894 44 1 -0.000000319 0.000000437 0.000002657 45 1 0.000000179 -0.000000986 -0.000000775 46 1 -0.000000073 0.000000967 -0.000000171 47 1 0.000000113 -0.000000309 -0.000000492 48 1 -0.000000204 0.000001630 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002657 RMS 0.000000731 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 0.000000047 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 29 DE= 2.59D-11 DEPred=-2.49D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00256 0.00295 0.00364 0.00539 Eigenvalues --- 0.00674 0.00975 0.01253 0.01380 0.01503 Eigenvalues --- 0.01802 0.01871 0.01984 0.02057 0.02073 Eigenvalues --- 0.02136 0.02143 0.02171 0.02174 0.02182 Eigenvalues --- 0.02185 0.02204 0.02211 0.02220 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02298 0.02448 Eigenvalues --- 0.02453 0.02517 0.02557 0.02893 0.03925 Eigenvalues --- 0.04877 0.04920 0.05413 0.05549 0.05630 Eigenvalues --- 0.05701 0.05840 0.06077 0.06573 0.06603 Eigenvalues --- 0.07008 0.08109 0.08392 0.09311 0.12723 Eigenvalues --- 0.14551 0.15197 0.15713 0.15965 0.15998 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16024 0.16108 0.16223 0.16953 0.17148 Eigenvalues --- 0.17907 0.18901 0.20140 0.22031 0.22166 Eigenvalues --- 0.22724 0.22960 0.23255 0.23942 0.24170 Eigenvalues --- 0.24331 0.24667 0.24783 0.24971 0.25042 Eigenvalues --- 0.25061 0.25739 0.25851 0.26742 0.27230 Eigenvalues --- 0.28086 0.28906 0.29589 0.30895 0.31856 Eigenvalues --- 0.32195 0.33186 0.33806 0.34457 0.34505 Eigenvalues --- 0.34536 0.34595 0.34794 0.35220 0.35316 Eigenvalues --- 0.35401 0.35414 0.35446 0.35488 0.35548 Eigenvalues --- 0.35607 0.35646 0.35835 0.35952 0.36044 Eigenvalues --- 0.36365 0.41101 0.41739 0.42453 0.42969 Eigenvalues --- 0.43027 0.44534 0.45029 0.45559 0.46528 Eigenvalues --- 0.46764 0.46901 0.47543 0.47642 0.47735 Eigenvalues --- 0.48823 0.49432 0.50249 0.51116 0.52264 Eigenvalues --- 0.53573 0.54147 0.56361 0.56786 0.62050 Eigenvalues --- 0.64604 0.67321 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.40088995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32618681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 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0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.660508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721248 2.571820 2 9 0 -3.563303 -1.081508 1.750257 3 9 0 -7.003147 -1.086614 -1.416458 4 8 0 -0.861110 0.263016 -1.266420 5 7 0 -2.108792 2.032588 0.713271 6 7 0 1.543381 -1.030780 0.240098 7 7 0 -1.804680 2.730436 -0.400527 8 7 0 -3.487971 3.731864 0.714508 9 7 0 8.626446 0.976604 -1.667281 10 6 0 -1.548772 -0.219158 -0.143084 11 6 0 -0.888388 -1.573940 0.260455 12 6 0 -1.411876 0.799742 1.011143 13 6 0 -3.027572 -0.455753 -0.472382 14 6 0 -0.801919 -2.522861 -0.936003 15 6 0 0.473208 -1.397042 0.874661 16 6 0 -3.961895 -0.872440 0.475506 17 6 0 -3.506025 -0.265228 -1.770078 18 6 0 2.642917 -0.977243 1.065331 19 6 0 -5.298926 -1.091090 0.190668 20 6 0 -4.839358 -0.472337 -2.107388 21 6 0 -3.115107 2.640402 1.360357 22 6 0 2.394472 -1.319064 2.371413 23 6 0 -5.715842 -0.882088 -1.115285 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661452 3.737621 -0.355476 26 6 0 5.118843 -0.609047 1.251261 27 6 0 3.995109 -0.122724 -0.828454 28 6 0 6.325094 -0.212466 0.699465 29 6 0 5.196989 0.275480 -1.390849 30 6 0 6.371538 0.234045 -0.628601 31 6 0 7.614826 0.643480 -1.202016 32 1 0 -1.536541 -2.017189 1.023373 33 1 0 -0.351219 1.024852 1.150454 34 1 0 -1.821699 0.405573 1.941214 35 1 0 -0.139622 -2.106760 -1.696436 36 1 0 -1.790437 -2.680087 -1.375173 37 1 0 -0.406716 -3.491404 -0.618877 38 1 0 -1.041927 1.220493 -1.327637 39 1 0 -2.795742 0.047130 -2.527376 40 1 0 -5.987950 -1.412738 0.962339 41 1 0 -5.199578 -0.321583 -3.118695 42 1 0 -3.531529 2.262176 2.283749 43 1 0 3.077077 -1.351395 3.208469 44 1 0 -2.680768 4.500105 -1.121938 45 1 0 5.103973 -0.961165 2.277610 46 1 0 3.079662 -0.093586 -1.408898 47 1 0 7.235628 -0.248676 1.288010 48 1 0 5.233724 0.620567 -2.418737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429947 0.000000 3 F 8.735252 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067103 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325540 8.705770 3.118506 4.790249 7 N 5.927953 4.716943 6.528862 2.779975 1.349082 8 N 7.147250 4.924125 6.333656 4.780940 2.188533 9 N 9.349039 12.825965 15.767180 9.522795 11.046605 10 C 3.857077 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665047 2.951953 6.380744 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905473 14 C 3.915702 4.113238 6.383485 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020004 4.295944 16 C 5.219829 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387882 5.635758 19 C 6.524275 2.333409 2.342486 4.863221 4.495268 20 C 7.390010 4.108629 2.353020 4.132122 4.656904 21 C 5.947520 3.769021 6.059554 4.199098 1.341949 22 C 1.711967 5.994777 10.134952 5.131824 5.853409 23 C 7.483949 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620262 11.117793 5.178967 6.584043 25 C 7.067914 5.335865 6.576415 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546682 7.714038 27 C 4.969550 8.043545 11.056061 4.891163 6.654315 28 C 6.078418 9.981973 13.523434 7.465408 8.727594 29 C 6.287439 9.404822 12.275963 6.059389 7.803152 30 C 6.763993 10.300034 13.462803 7.260775 8.772193 31 C 8.189153 11.689399 14.721560 8.484715 10.007332 32 H 2.771179 2.347684 6.058261 3.301317 4.101747 33 H 3.279884 3.887674 7.436093 2.584891 2.072613 34 H 3.390620 2.298056 6.352007 3.351413 2.058505 35 H 4.375480 4.965121 6.944570 2.514219 5.178660 36 H 4.786862 3.932788 5.450983 3.088257 5.164519 37 H 3.825541 4.624331 7.066262 3.836855 5.931793 38 H 5.200374 4.596735 6.392713 0.976322 2.441927 39 H 6.453552 4.490114 4.496863 2.319357 3.862090 40 H 6.927117 2.570883 2.606848 5.836095 5.194244 41 H 8.345638 5.192454 2.595332 4.753418 5.457018 42 H 5.849635 3.386126 6.079314 4.871496 2.131499 43 H 2.447902 6.803959 11.093735 6.175780 6.676121 44 H 8.004252 6.338989 7.069733 4.613562 3.127904 45 H 4.436945 8.684139 12.658761 7.045636 7.964528 46 H 4.894649 7.421943 10.131594 3.959438 5.995355 47 H 6.780631 10.840857 14.517541 8.505534 9.636009 48 H 7.110597 9.882573 12.395969 6.213106 8.106530 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944231 2.253803 0.000000 9 N 7.605097 10.653121 12.650039 0.000000 10 C 3.219778 2.971847 4.484031 10.357997 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560739 2.423776 3.604928 10.391013 1.545683 13 C 4.661747 3.413566 4.376850 11.802354 1.533383 14 C 3.018269 5.374885 7.004331 10.083406 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512581 4.289724 4.634797 12.902590 2.575382 17 C 5.488477 3.707324 4.706404 12.196293 2.545598 18 C 1.375811 5.973002 7.738641 6.862019 4.427778 19 C 6.842751 5.211845 5.178306 14.200117 3.864622 20 C 6.823629 4.730793 5.240673 13.550683 3.840644 21 C 6.036064 2.196824 1.321908 12.239236 3.590379 22 C 2.313000 6.458714 7.928452 7.772943 4.804338 23 C 7.386169 5.372001 5.440598 14.472756 4.330026 24 C 2.450739 6.681801 8.582096 5.392648 5.533338 25 C 6.385372 1.323068 1.352047 11.694473 4.115734 26 C 3.739551 7.862298 9.654474 4.830679 6.822998 27 C 2.824419 6.477747 8.557750 4.833366 5.586918 28 C 4.872929 8.715726 10.576115 3.508789 7.918819 29 C 4.208938 7.485380 9.581631 3.511291 6.878000 30 C 5.066115 8.551873 10.547445 2.591305 7.948109 31 C 6.461059 9.681160 11.682606 1.162248 9.264826 32 H 3.327528 4.963803 6.079070 10.931090 2.143289 33 H 2.940047 2.725272 4.166195 9.409592 2.157530 34 H 4.034931 3.299853 3.917331 11.068471 2.192961 35 H 2.782157 5.277335 7.149379 9.292574 2.821639 36 H 4.055078 5.497627 6.954245 11.043920 2.762719 37 H 3.255055 6.380696 7.965404 10.132140 3.498323 38 H 3.769593 1.929056 4.057151 9.677410 1.932008 39 H 5.258211 3.564523 4.956436 11.492174 2.703829 40 H 7.575517 6.043429 5.725229 15.040094 4.727884 41 H 7.566502 5.313059 5.835536 13.962480 4.710959 42 H 6.385513 3.225927 2.150441 12.848334 3.997231 43 H 3.356522 7.315582 8.669442 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856034 4.950860 45 H 4.102941 8.278275 9.914097 5.632488 7.118241 46 H 2.440836 5.731380 7.891561 5.654987 4.800048 47 H 5.840504 9.667132 11.452911 3.488472 8.900257 48 H 4.838903 7.619965 9.775754 3.493138 7.203193 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820565 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598996 6.106012 5.423363 22 C 3.911302 4.563766 6.183125 4.754476 2.436720 23 C 5.067113 5.086686 2.796763 5.183717 6.521457 24 C 4.933953 5.543758 7.031997 5.322559 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685255 8.328176 6.595622 4.727017 27 C 5.209636 5.785374 7.039584 5.365044 4.114399 28 C 7.353956 7.809123 9.428932 7.668571 5.973147 29 C 6.571071 7.051348 8.307929 6.635095 5.499452 30 C 7.534306 7.974353 9.425682 7.691131 6.301630 31 C 8.908447 9.295366 10.723866 8.996558 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832219 4.230137 3.107017 35 H 2.161937 4.171015 3.544627 1.090888 2.736750 36 H 2.170837 4.236393 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633027 6.461771 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903507 6.380764 5.604759 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272323 6.979277 45 H 6.352386 6.867389 8.598833 6.902591 4.858214 46 H 4.552320 5.179628 6.189227 4.603441 3.702329 47 H 8.295290 8.715225 10.415139 8.644091 6.871675 48 H 7.033789 7.480654 8.555453 6.964813 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142821 2.423865 0.000000 21 C 3.720224 4.288954 6.806558 4.478981 4.968646 22 C 6.648108 7.285492 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786319 1.469629 9.254918 9.154906 25 C 4.861517 4.328649 7.237746 5.529104 5.053337 26 C 9.117618 9.145220 2.510049 10.482706 10.510232 27 C 8.097920 7.561348 2.478921 9.399757 8.933405 28 C 10.310570 10.136682 3.778514 11.668277 11.514814 29 C 9.417332 8.728037 3.758380 10.702006 10.089644 30 C 10.450990 9.955827 4.270742 11.773993 11.330048 31 C 11.795446 11.172366 5.699779 13.103941 12.536804 32 H 2.737325 3.840782 4.307101 3.963154 4.805917 33 H 4.134278 4.488498 3.602843 5.466096 5.744433 34 H 2.891722 4.130451 4.755223 4.170794 5.125249 35 H 4.566251 3.837881 4.079914 5.586695 4.992769 36 H 3.377548 2.988434 5.339510 4.157676 3.834870 37 H 4.549279 4.619437 4.296257 5.509137 5.565856 38 H 4.019690 2.911169 4.912678 5.076486 4.230150 39 H 3.350049 1.084237 6.598174 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644280 4.777231 7.078288 4.330020 5.335734 43 H 7.566082 8.324837 2.218450 8.906868 9.576065 44 H 5.749553 4.879501 7.945256 6.311826 5.509610 45 H 9.243669 9.539401 2.743479 10.610962 10.878282 46 H 7.330833 6.597817 2.663345 8.588036 7.958783 47 H 11.244276 11.168495 4.655468 12.610664 12.545280 48 H 9.755261 8.808439 4.626447 10.985239 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794534 2.538645 9.791055 0.000000 25 C 2.086570 7.652997 5.590020 7.924483 0.000000 26 C 8.852613 3.030026 11.093489 1.402127 9.055833 27 C 7.936054 3.772588 9.744819 1.401826 7.709461 28 C 9.883978 4.412454 12.195321 2.423649 9.872897 29 C 9.069340 4.954926 10.977513 2.423791 8.649480 30 C 9.987139 5.218168 12.148554 2.801346 9.692499 31 C 11.210928 6.623674 13.417958 4.230403 10.765325 32 H 4.929359 4.213960 4.829997 5.685374 6.023660 33 H 3.208292 3.810972 6.127739 4.619755 3.868348 34 H 2.646650 4.575537 5.115136 6.014861 4.133100 35 H 6.382244 4.856902 5.738623 4.878540 6.504966 36 H 6.127437 5.779512 4.325408 6.384902 6.556328 37 H 6.989406 4.637623 5.936479 5.353092 7.577072 38 H 3.679610 5.651651 5.129467 5.596207 3.147045 39 H 4.684178 7.266563 3.374083 7.406549 4.284263 40 H 4.983933 8.500545 2.161516 9.970623 6.271238 41 H 5.760233 9.423686 2.143443 9.829096 5.527622 42 H 1.081255 6.924627 5.119673 8.182863 3.146343 43 H 7.595597 1.080581 9.809715 2.947932 8.457570 44 H 3.131922 8.474921 6.178974 8.491063 1.081304 45 H 9.020306 2.734646 11.339594 2.163448 9.450585 46 H 7.315643 4.032621 8.835657 2.144818 6.981994 47 H 10.746614 5.075064 13.187783 3.407519 10.795545 48 H 9.384257 5.896529 11.128790 3.407726 8.735381 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709760 4.911576 6.804961 6.148364 6.998990 34 H 7.048163 6.464164 8.264027 7.770556 8.588510 35 H 6.211563 4.667526 7.149912 5.852168 7.001060 36 H 7.676295 6.349138 8.732417 7.586813 8.698699 37 H 6.506704 5.546890 7.603073 6.796092 7.734584 38 H 6.924811 5.236902 7.774027 6.310397 7.511404 39 H 8.794846 7.002203 9.678302 8.076359 9.363722 40 H 11.139580 10.224116 12.374198 11.553805 12.569802 41 H 11.209325 9.477712 12.141183 10.556066 11.849051 42 H 9.172725 8.486686 10.285272 9.676603 10.519782 43 H 2.924133 4.318468 4.259328 5.319255 5.300018 44 H 9.621300 8.125516 10.326246 8.943087 10.019325 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314891 3.267286 0.000000 34 H 9.949095 2.606439 1.780764 0.000000 35 H 8.242556 3.058884 4.237517 4.730085 0.000000 36 H 9.976725 2.501384 4.709217 4.529979 1.776824 37 H 9.043364 2.479274 4.850792 4.872646 1.774743 38 H 8.676871 4.031684 2.579978 3.457966 3.467099 39 H 10.511523 4.295907 4.523059 4.587542 3.519186 40 H 13.926520 4.492674 6.144101 4.649957 6.461709 41 H 12.992842 5.783567 6.598872 6.127113 5.550931 42 H 11.790333 4.886869 3.595789 2.547120 6.814287 43 H 6.634988 5.148145 4.651364 5.356386 5.914036 44 H 10.994508 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839937 5.913871 7.067253 6.678378 46 H 4.599323 5.561072 4.424040 5.957831 3.807800 47 H 2.672071 8.952576 7.694221 9.104388 8.170294 48 H 2.674057 8.040048 6.640343 8.296649 6.069010 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676648 2.427348 0.000000 40 H 4.968828 6.162083 6.053184 4.949699 0.000000 41 H 4.497184 6.266450 4.782463 2.502806 4.297323 42 H 6.391016 7.161939 4.508362 5.347404 4.613580 43 H 6.816736 5.600448 6.645077 8.327411 9.339356 44 H 7.239612 8.323977 3.672052 4.670916 7.088256 45 H 7.989394 6.720077 7.451813 9.301078 11.178757 46 H 5.514434 4.931950 4.326765 5.982571 9.464909 47 H 9.719781 8.518035 8.804429 10.736528 13.278708 48 H 7.830848 7.208492 6.397984 8.050649 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468836 7.588588 0.000000 44 H 5.794835 4.163030 9.281446 0.000000 45 H 11.648706 9.217476 2.264308 10.098742 0.000000 46 H 8.457021 7.930517 4.785621 7.373391 4.294283 47 H 13.193131 11.100790 4.711443 11.255828 2.455788 48 H 10.499113 10.081563 6.340758 8.909079 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979281291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3509. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2016 885. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000001484 -0.000000974 2 9 0.000000170 -0.000001168 -0.000000288 3 9 0.000000049 0.000000367 -0.000000097 4 8 -0.000000034 0.000000582 0.000000193 5 7 0.000000011 -0.000000704 0.000001411 6 7 0.000000247 -0.000000003 -0.000000707 7 7 -0.000000301 0.000000063 0.000001363 8 7 -0.000000324 -0.000000820 0.000002004 9 7 -0.000000066 0.000001413 0.000000028 10 6 0.000000011 -0.000000006 0.000000049 11 6 0.000000046 -0.000000138 -0.000000772 12 6 0.000000002 -0.000000658 0.000000535 13 6 0.000000051 0.000000106 -0.000000099 14 6 0.000000116 0.000000413 -0.000001328 15 6 0.000000029 -0.000000492 -0.000000543 16 6 -0.000000082 -0.000000536 -0.000000079 17 6 -0.000000164 0.000000760 0.000000023 18 6 0.000000091 -0.000000583 -0.000000557 19 6 0.000000111 -0.000000407 -0.000000210 20 6 -0.000000154 0.000000842 0.000000138 21 6 -0.000000057 -0.000000703 0.000001730 22 6 0.000000204 -0.000001016 -0.000000817 23 6 -0.000000039 0.000000292 -0.000000194 24 6 0.000000071 -0.000000052 -0.000000458 25 6 -0.000000124 0.000000330 0.000002583 26 6 0.000000158 -0.000000374 -0.000000566 27 6 -0.000000024 0.000000692 -0.000000348 28 6 0.000000019 -0.000000002 -0.000000451 29 6 -0.000000004 0.000001014 -0.000000052 30 6 0.000000077 0.000000758 -0.000000301 31 6 -0.000000455 0.000000973 0.000000106 32 1 0.000000197 -0.000000651 -0.000000932 33 1 0.000000043 -0.000000644 0.000000637 34 1 0.000000068 -0.000001196 0.000000399 35 1 0.000000019 0.000000917 -0.000001077 36 1 0.000000060 0.000000657 -0.000001278 37 1 0.000000145 0.000000313 -0.000001799 38 1 -0.000000169 0.000000715 0.000000801 39 1 -0.000000130 0.000001208 0.000000254 40 1 0.000000133 -0.000000879 -0.000000361 41 1 -0.000000168 0.000001388 0.000000187 42 1 0.000000003 -0.000001448 0.000001501 43 1 0.000000224 -0.000001544 -0.000000907 44 1 -0.000000316 0.000000408 0.000002652 45 1 0.000000182 -0.000000919 -0.000000779 46 1 -0.000000069 0.000000917 -0.000000189 47 1 0.000000058 -0.000000285 -0.000000500 48 1 -0.000000209 0.000001585 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002652 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000051 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= -1.14D-11 DEPred=-1.66D-11 R= 6.85D-01 Trust test= 6.85D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00101 0.00229 0.00302 0.00363 0.00554 Eigenvalues --- 0.00668 0.00972 0.01254 0.01379 0.01505 Eigenvalues --- 0.01802 0.01880 0.02000 0.02057 0.02074 Eigenvalues --- 0.02136 0.02142 0.02172 0.02177 0.02182 Eigenvalues --- 0.02188 0.02209 0.02212 0.02224 0.02239 Eigenvalues --- 0.02249 0.02270 0.02277 0.02298 0.02447 Eigenvalues --- 0.02454 0.02521 0.02596 0.02897 0.03931 Eigenvalues --- 0.04894 0.04942 0.05434 0.05551 0.05631 Eigenvalues --- 0.05704 0.05853 0.06079 0.06574 0.06584 Eigenvalues --- 0.07005 0.08151 0.08394 0.09303 0.12737 Eigenvalues --- 0.14595 0.15306 0.15744 0.15967 0.15999 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16025 0.16111 0.16281 0.16975 0.17155 Eigenvalues --- 0.17974 0.18930 0.20044 0.22040 0.22205 Eigenvalues --- 0.22728 0.23055 0.23274 0.23967 0.24191 Eigenvalues --- 0.24372 0.24674 0.24784 0.24982 0.25047 Eigenvalues --- 0.25070 0.25748 0.25858 0.26770 0.27256 Eigenvalues --- 0.28313 0.28925 0.29608 0.30955 0.31850 Eigenvalues --- 0.32299 0.33203 0.33801 0.34459 0.34503 Eigenvalues --- 0.34550 0.34598 0.34795 0.35240 0.35349 Eigenvalues --- 0.35402 0.35416 0.35451 0.35491 0.35548 Eigenvalues --- 0.35610 0.35646 0.35848 0.35979 0.36032 Eigenvalues --- 0.36373 0.41096 0.41750 0.42455 0.42986 Eigenvalues --- 0.43251 0.44638 0.45068 0.45589 0.46510 Eigenvalues --- 0.46764 0.47053 0.47565 0.47640 0.47753 Eigenvalues --- 0.48819 0.49443 0.50375 0.51375 0.52504 Eigenvalues --- 0.53548 0.54403 0.56618 0.56837 0.62244 Eigenvalues --- 0.64531 0.67711 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.39043627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45850 0.54150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 0.00000 -0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 -0.00000 0.00000 0.00000 2.50024 R13 2.49804 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2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 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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 0.000022 0.000004 NO Predicted change in Energy=-1.790392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721245 2.571818 2 9 0 -3.563305 -1.081516 1.750252 3 9 0 -7.003144 -1.086612 -1.416468 4 8 0 -0.861109 0.263026 -1.266414 5 7 0 -2.108799 2.032586 0.713284 6 7 0 1.543383 -1.030779 0.240095 7 7 0 -1.804688 2.730441 -0.400511 8 7 0 -3.487985 3.731857 0.714525 9 7 0 8.626453 0.976583 -1.667290 10 6 0 -1.548773 -0.219154 -0.143082 11 6 0 -0.888387 -1.573937 0.260452 12 6 0 -1.411880 0.799740 1.011150 13 6 0 -3.027571 -0.455750 -0.472384 14 6 0 -0.801917 -2.522853 -0.936010 15 6 0 0.473209 -1.397040 0.874658 16 6 0 -3.961895 -0.872443 0.475502 17 6 0 -3.506023 -0.265220 -1.770079 18 6 0 2.642919 -0.977240 1.065330 19 6 0 -5.298925 -1.091094 0.190660 20 6 0 -4.839355 -0.472329 -2.107392 21 6 0 -3.115117 2.640393 1.360371 22 6 0 2.394472 -1.319059 2.371412 23 6 0 -5.715840 -0.882086 -1.115292 24 6 0 3.936048 -0.568144 0.499409 25 6 0 -2.661462 3.737623 -0.355456 26 6 0 5.118839 -0.609010 1.251271 27 6 0 3.995119 -0.122765 -0.828470 28 6 0 6.325090 -0.212434 0.699474 29 6 0 5.197000 0.275434 -1.390867 30 6 0 6.371542 0.234035 -0.628606 31 6 0 7.614831 0.643463 -1.202023 32 1 0 -1.536539 -2.017189 1.023368 33 1 0 -0.351223 1.024853 1.150463 34 1 0 -1.821702 0.405567 1.941219 35 1 0 -0.139621 -2.106749 -1.696442 36 1 0 -1.790434 -2.680079 -1.375181 37 1 0 -0.406713 -3.491397 -0.618888 38 1 0 -1.041928 1.220503 -1.327627 39 1 0 -2.795739 0.047144 -2.527375 40 1 0 -5.987950 -1.412746 0.962329 41 1 0 -5.199574 -0.321570 -3.118699 42 1 0 -3.531539 2.262162 2.283760 43 1 0 3.077076 -1.351391 3.208468 44 1 0 -2.680779 4.500110 -1.121914 45 1 0 5.103964 -0.961092 2.277632 46 1 0 3.079677 -0.093654 -1.408923 47 1 0 7.235619 -0.248615 1.288029 48 1 0 5.233741 0.620488 -2.418765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429947 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608797 4.267309 6.290360 0.000000 5 N 5.067097 3.590059 6.182221 2.933816 0.000000 6 N 2.560281 5.325543 8.705770 3.118507 4.790255 7 N 5.927947 4.716941 6.528860 2.779976 1.349082 8 N 7.147245 4.924121 6.333650 4.780940 2.188533 9 N 9.349040 12.825971 15.767180 9.522798 11.046624 10 C 3.857074 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665041 2.951953 6.380744 2.403895 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905472 14 C 3.915705 4.113237 6.383482 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219829 1.351878 3.588121 3.733421 3.453940 17 C 6.246781 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244774 9.960813 4.387881 5.635762 19 C 6.524276 2.333409 2.342486 4.863221 4.495266 20 C 7.390009 4.108629 2.353020 4.132122 4.656904 21 C 5.947515 3.769017 6.059551 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131820 5.853406 23 C 7.483950 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620266 11.117793 5.178967 6.584050 25 C 7.067908 5.335862 6.576412 4.017952 2.086813 26 C 4.704571 8.709297 12.421248 6.546676 7.714026 27 C 4.969551 8.043555 11.056063 4.891174 6.654349 28 C 6.078418 9.981973 13.523432 7.465403 8.727588 29 C 6.287439 9.404832 12.275965 6.059400 7.803187 30 C 6.763994 10.300040 13.462803 7.260777 8.772208 31 C 8.189154 11.689405 14.721560 8.484718 10.007349 32 H 2.771179 2.347684 6.058262 3.301317 4.101746 33 H 3.279878 3.887674 7.436093 2.584890 2.072613 34 H 3.390614 2.298057 6.352008 3.351413 2.058505 35 H 4.375482 4.965120 6.944568 2.514220 5.178662 36 H 4.786864 3.932786 5.450980 3.088259 5.164519 37 H 3.825545 4.624329 7.066260 3.836856 5.931793 38 H 5.200369 4.596735 6.392712 0.976322 2.441927 39 H 6.453550 4.490114 4.496863 2.319357 3.862090 40 H 6.927119 2.570883 2.606848 5.836095 5.194242 41 H 8.345638 5.192454 2.595332 4.753419 5.457017 42 H 5.849630 3.386122 6.079310 4.871496 2.131499 43 H 2.447901 6.803961 11.093736 6.175776 6.676117 44 H 8.004246 6.338986 7.069729 4.613563 3.127904 45 H 4.436945 8.684133 12.658759 7.045624 7.964499 46 H 4.894650 7.421958 10.131599 3.959460 5.995410 47 H 6.780631 10.840855 14.517538 8.505525 9.635993 48 H 7.110598 9.882587 12.395973 6.213122 8.106580 6 7 8 9 10 6 N 0.000000 7 N 5.076094 0.000000 8 N 6.944238 2.253803 0.000000 9 N 7.605097 10.653142 12.650066 0.000000 10 C 3.219780 2.971847 4.484030 10.358002 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560745 2.423776 3.604928 10.391026 1.545683 13 C 4.661749 3.413564 4.376847 11.802357 1.533383 14 C 3.018267 5.374887 7.004329 10.083400 2.548246 15 C 1.296953 4.883746 6.482460 8.864026 2.551788 16 C 5.512583 4.289722 4.634793 12.902594 2.575382 17 C 5.488477 3.707323 4.706401 12.196294 2.545599 18 C 1.375811 5.973005 7.738645 6.862019 4.427779 19 C 6.842752 5.211843 5.178300 14.200120 3.864622 20 C 6.823629 4.730791 5.240668 13.550683 3.840644 21 C 6.036070 2.196825 1.321908 12.239259 3.590379 22 C 2.313000 6.458711 7.928450 7.772944 4.804336 23 C 7.386170 5.371999 5.440592 14.472757 4.330026 24 C 2.450739 6.681809 8.582107 5.392648 5.533340 25 C 6.385379 1.323068 1.352047 11.694497 4.115734 26 C 3.739552 7.862285 9.654461 4.830679 6.822994 27 C 2.824417 6.477785 8.557791 4.833366 5.586930 28 C 4.872930 8.715720 10.576110 3.508789 7.918817 29 C 4.208936 7.485418 9.581674 3.511291 6.878010 30 C 5.066115 8.551889 10.547466 2.591305 7.948113 31 C 6.461058 9.681179 11.682630 1.162248 9.264831 32 H 3.327528 4.963802 6.079067 10.931089 2.143288 33 H 2.940055 2.725272 4.166196 9.409607 2.157530 34 H 4.034936 3.299853 3.917331 11.068484 2.192961 35 H 2.782155 5.277338 7.149379 9.292568 2.821640 36 H 4.055076 5.497628 6.954241 11.043914 2.762719 37 H 3.255052 6.380697 7.965402 10.132130 3.498323 38 H 3.769597 1.929057 4.057152 9.677420 1.932007 39 H 5.258211 3.564522 4.956434 11.492174 2.703829 40 H 7.575519 6.043427 5.725223 15.040098 4.727884 41 H 7.566501 5.313057 5.835531 13.962478 4.710959 42 H 6.385519 3.225927 2.150441 12.848356 3.997230 43 H 3.356522 7.315579 8.669439 7.745195 5.823514 44 H 7.091499 2.102306 2.148093 11.856061 4.950860 45 H 4.102944 8.278244 9.914063 5.632488 7.118232 46 H 2.440833 5.731442 7.891625 5.654987 4.800067 47 H 5.840505 9.667114 11.452892 3.488472 8.900252 48 H 4.838901 7.620021 9.775818 3.493138 7.203209 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427413 5.898387 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563763 6.183124 4.754478 2.436720 23 C 5.067113 5.086686 2.796763 5.183715 6.521458 24 C 4.933953 5.543764 7.031999 5.322558 3.580382 25 C 5.633454 3.472783 4.210948 6.556562 6.140367 26 C 6.164379 6.685246 8.328173 6.595630 4.727018 27 C 5.209634 5.785400 7.039592 5.365030 4.114398 28 C 7.353957 7.809119 9.428930 7.668577 5.973147 29 C 6.571070 7.051373 8.307936 6.635081 5.499451 30 C 7.534305 7.974364 9.425685 7.691127 6.301630 31 C 8.908446 9.295379 10.723869 8.996553 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771430 3.741288 39 H 3.746715 3.873322 2.128294 3.621139 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461773 41 H 5.619023 5.714860 3.426162 5.380443 7.020257 42 H 5.078944 2.872484 3.903505 6.380761 5.604760 43 H 4.946233 5.441166 7.184536 5.796171 3.496981 44 H 6.482103 4.455649 5.010260 7.272324 6.979278 45 H 6.352390 6.867366 8.598826 6.902609 4.858217 46 H 4.552316 5.179670 6.189240 4.603414 3.702327 47 H 8.295292 8.715213 10.415134 8.644101 6.871677 48 H 7.033786 7.480690 8.555464 6.964791 6.130229 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808524 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720221 4.288952 6.806563 4.478977 4.968643 22 C 6.648108 7.285490 1.372740 7.999750 8.550140 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903839 7.786319 1.469629 9.254919 9.154906 25 C 4.861514 4.328648 7.237749 5.529101 5.053335 26 C 9.117617 9.145217 2.510049 10.482705 10.510230 27 C 8.097928 7.561353 2.478921 9.399763 8.933408 28 C 10.310569 10.136679 3.778514 11.668276 11.514812 29 C 9.417340 8.728042 3.758380 10.702012 10.089647 30 C 10.450994 9.955828 4.270742 11.773995 11.330048 31 C 11.795450 11.172367 5.699779 13.103944 12.536804 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488498 3.602847 5.466096 5.744433 34 H 2.891723 4.130451 4.755226 4.170795 5.125250 35 H 4.566249 3.837879 4.079914 5.586692 4.992766 36 H 3.377546 2.988433 5.339510 4.157672 3.834868 37 H 4.549278 4.619436 4.296257 5.509135 5.565855 38 H 4.019689 2.911168 4.912679 5.076485 4.230150 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644276 4.777229 7.078292 4.330016 5.335732 43 H 7.566083 8.324836 2.218450 8.906869 9.576064 44 H 5.749550 4.879499 7.945260 6.311822 5.509607 45 H 9.243664 9.539396 2.743480 10.610959 10.878277 46 H 7.330846 6.597826 2.663345 8.588045 7.958789 47 H 11.244273 11.168490 4.655468 12.610661 12.545276 48 H 9.755272 8.808447 4.626447 10.985247 10.136985 21 22 23 24 25 21 C 0.000000 22 C 6.859668 0.000000 23 C 5.029962 8.838847 0.000000 24 C 7.794543 2.538646 9.791056 0.000000 25 C 2.086570 7.652993 5.590016 7.924492 0.000000 26 C 8.852601 3.030026 11.093487 1.402127 9.055819 27 C 7.936090 3.772590 9.744823 1.401826 7.709501 28 C 9.883973 4.412454 12.195319 2.423649 9.872890 29 C 9.069378 4.954927 10.977516 2.423792 8.649523 30 C 9.987157 5.218169 12.148555 2.801346 9.692518 31 C 11.210949 6.623675 13.417959 4.230403 10.765347 32 H 4.929356 4.213960 4.829998 5.685374 6.023659 33 H 3.208293 3.810968 6.127738 4.619762 3.868348 34 H 2.646650 4.575535 5.115136 6.014866 4.133100 35 H 6.382244 4.856904 5.738620 4.878539 6.504968 36 H 6.127434 5.779513 4.325405 6.384901 6.556327 37 H 6.989404 4.637627 5.936477 5.353090 7.577072 38 H 3.679611 5.651647 5.129466 5.596211 3.147046 39 H 4.684177 7.266561 3.374083 7.406548 4.284262 40 H 4.983928 8.500546 2.161516 9.970626 6.271234 41 H 5.760231 9.423685 2.143443 9.829095 5.527619 42 H 1.081255 6.924625 5.119669 8.182872 3.146343 43 H 7.595595 1.080581 9.809715 2.947932 8.457567 44 H 3.131922 8.474918 6.178970 8.491072 1.081304 45 H 9.020275 2.734644 11.339591 2.163449 9.450551 46 H 7.315700 4.032623 8.835664 2.144818 6.982059 47 H 10.746597 5.075064 13.187779 3.407519 10.795525 48 H 9.384312 5.896531 11.128796 3.407726 8.735445 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133302 8.072625 7.511671 8.386583 33 H 5.709749 4.911608 6.804956 6.148394 6.999003 34 H 7.048156 6.464188 8.264023 7.770579 8.588520 35 H 6.211572 4.667509 7.149918 5.852152 7.001056 36 H 7.676303 6.349124 8.732422 7.586800 8.698695 37 H 6.506717 5.546867 7.603081 6.796070 7.734577 38 H 6.924802 5.236924 7.774021 6.310418 7.511411 39 H 8.794842 7.002207 9.678298 8.076363 9.363722 40 H 11.139579 10.224122 12.374199 11.553812 12.569805 41 H 11.209322 9.477714 12.141180 10.556067 11.849050 42 H 9.172714 8.486721 10.285267 9.676639 10.519800 43 H 2.924131 4.318471 4.259327 5.319259 5.300020 44 H 9.621286 8.125559 10.326239 8.943133 10.019345 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314906 3.267285 0.000000 34 H 9.949107 2.606437 1.780764 0.000000 35 H 8.242550 3.058884 4.237519 4.730085 0.000000 36 H 9.976720 2.501384 4.709217 4.529978 1.776824 37 H 9.043356 2.479274 4.850793 4.872645 1.774743 38 H 8.676879 4.031684 2.579977 3.457966 3.467101 39 H 10.511523 4.295909 4.523059 4.587543 3.519185 40 H 13.926523 4.492675 6.144101 4.649958 6.461707 41 H 12.992841 5.783569 6.598872 6.127114 5.550928 42 H 11.790353 4.886865 3.595790 2.547120 6.814286 43 H 6.634990 5.148145 4.651360 5.356383 5.914038 44 H 10.994532 6.956056 4.761086 5.185180 7.101983 45 H 4.581162 6.839941 5.913844 7.067232 6.678396 46 H 4.599323 5.561068 4.424091 5.957868 3.807768 47 H 2.672071 8.952578 7.694206 9.104377 8.170305 48 H 2.674057 8.040045 6.640385 8.296682 6.068985 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126648 4.676648 2.427348 0.000000 40 H 4.968825 6.162081 6.053183 4.949699 0.000000 41 H 4.497183 6.266449 4.782462 2.502806 4.297323 42 H 6.391012 7.161937 4.508362 5.347403 4.613576 43 H 6.816737 5.600452 6.645073 8.327409 9.339357 44 H 7.239612 8.323978 3.672053 4.670915 7.088252 45 H 7.989411 6.720106 7.451794 9.301071 11.178755 46 H 5.514410 4.931909 4.326805 5.982580 9.464919 47 H 9.719791 8.518051 8.804417 10.736523 13.278707 48 H 7.830827 7.208459 6.398017 8.050656 11.895048 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468835 7.588586 0.000000 44 H 5.794832 4.163030 9.281442 0.000000 45 H 11.648702 9.217446 2.264302 10.098706 0.000000 46 H 8.457025 7.930570 4.785625 7.373459 4.294283 47 H 13.193127 11.100773 4.711441 11.255806 2.455788 48 H 10.499116 10.081615 6.340762 8.909148 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757877 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6977473065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000001366 -0.000000979 2 9 0.000000123 -0.000001146 -0.000000426 3 9 -0.000000091 0.000000346 -0.000000137 4 8 -0.000000123 0.000000656 0.000000191 5 7 -0.000000065 -0.000000561 0.000001254 6 7 0.000000018 -0.000000076 -0.000000528 7 7 -0.000000248 0.000000029 0.000001786 8 7 -0.000000239 -0.000000439 0.000002201 9 7 -0.000000179 0.000001393 0.000000083 10 6 0.000000011 -0.000000026 0.000000120 11 6 0.000000108 -0.000000175 -0.000000639 12 6 0.000000000 -0.000000546 0.000000568 13 6 -0.000000104 0.000000058 -0.000000112 14 6 0.000000101 0.000000435 -0.000001314 15 6 0.000000197 -0.000000462 -0.000000737 16 6 0.000000104 -0.000000507 -0.000000083 17 6 -0.000000032 0.000000754 0.000000188 18 6 0.000000030 -0.000000442 -0.000000776 19 6 0.000000151 -0.000000409 -0.000000157 20 6 -0.000000138 0.000000859 0.000000063 21 6 0.000000133 -0.000001119 0.000001636 22 6 0.000000254 -0.000001155 -0.000000763 23 6 0.000000026 0.000000296 -0.000000138 24 6 0.000000039 -0.000000040 -0.000000507 25 6 -0.000000254 0.000000075 0.000002230 26 6 0.000000194 -0.000000400 -0.000000570 27 6 -0.000000045 0.000000718 -0.000000339 28 6 0.000000036 -0.000000057 -0.000000395 29 6 -0.000000134 0.000001039 -0.000000067 30 6 -0.000000074 0.000000708 -0.000000221 31 6 -0.000000087 0.000001080 -0.000000064 32 1 0.000000215 -0.000000649 -0.000000985 33 1 -0.000000049 -0.000000652 0.000000642 34 1 0.000000101 -0.000001171 0.000000346 35 1 0.000000011 0.000000900 -0.000001081 36 1 0.000000080 0.000000645 -0.000001286 37 1 0.000000147 0.000000318 -0.000001823 38 1 -0.000000108 0.000000632 0.000000762 39 1 -0.000000146 0.000001198 0.000000250 40 1 0.000000119 -0.000000880 -0.000000357 41 1 -0.000000183 0.000001387 0.000000168 42 1 -0.000000039 -0.000001421 0.000001508 43 1 0.000000311 -0.000001565 -0.000000817 44 1 -0.000000333 0.000000460 0.000002645 45 1 0.000000180 -0.000000974 -0.000000753 46 1 -0.000000056 0.000000942 -0.000000158 47 1 0.000000090 -0.000000308 -0.000000508 48 1 -0.000000195 0.000001619 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002645 RMS 0.000000729 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 0.000000034 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= -7.28D-12 DEPred=-1.79D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00125 0.00266 0.00298 0.00364 0.00542 Eigenvalues --- 0.00645 0.00975 0.01236 0.01382 0.01500 Eigenvalues --- 0.01803 0.01875 0.01975 0.02057 0.02073 Eigenvalues --- 0.02136 0.02143 0.02171 0.02173 0.02182 Eigenvalues --- 0.02186 0.02205 0.02211 0.02221 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02298 0.02441 Eigenvalues --- 0.02456 0.02520 0.02601 0.02897 0.03923 Eigenvalues --- 0.04868 0.04915 0.05414 0.05549 0.05629 Eigenvalues --- 0.05704 0.05850 0.06074 0.06574 0.06588 Eigenvalues --- 0.07008 0.08092 0.08391 0.09303 0.12686 Eigenvalues --- 0.14547 0.15276 0.15554 0.15964 0.15998 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16026 0.16109 0.16226 0.16964 0.17172 Eigenvalues --- 0.17840 0.18869 0.20160 0.22039 0.22196 Eigenvalues --- 0.22717 0.22992 0.23231 0.23911 0.24173 Eigenvalues --- 0.24319 0.24679 0.24766 0.24974 0.25045 Eigenvalues --- 0.25066 0.25732 0.25845 0.26732 0.27257 Eigenvalues --- 0.28216 0.28924 0.29624 0.30892 0.31891 Eigenvalues --- 0.32244 0.33225 0.33799 0.34459 0.34507 Eigenvalues --- 0.34548 0.34599 0.34794 0.35190 0.35302 Eigenvalues --- 0.35401 0.35414 0.35425 0.35485 0.35546 Eigenvalues --- 0.35602 0.35637 0.35843 0.35965 0.36037 Eigenvalues --- 0.36376 0.41215 0.41759 0.42448 0.42974 Eigenvalues --- 0.43098 0.44632 0.44962 0.45552 0.46509 Eigenvalues --- 0.46762 0.47075 0.47531 0.47647 0.47744 Eigenvalues --- 0.48822 0.49472 0.50329 0.51357 0.52331 Eigenvalues --- 0.53559 0.54113 0.56200 0.56779 0.62379 Eigenvalues --- 0.64449 0.67511 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.62854931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24891348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 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D84 -0.00861 -0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13457 0.00000 0.00000 0.00001 0.00001 -3.13456 D87 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03800 0.00000 0.00000 0.00005 0.00005 -3.03795 D90 0.10436 0.00000 0.00000 0.00005 0.00005 0.10441 D91 0.10923 0.00000 0.00000 0.00006 0.00006 0.10928 D92 -3.03160 0.00000 0.00000 0.00006 0.00006 -3.03154 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12840 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.071663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721247 2.571824 2 9 0 -3.563304 -1.081507 1.750258 3 9 0 -7.003147 -1.086615 -1.416458 4 8 0 -0.861109 0.263011 -1.266419 5 7 0 -2.108791 2.032588 0.713266 6 7 0 1.543380 -1.030782 0.240100 7 7 0 -1.804676 2.730434 -0.400532 8 7 0 -3.487969 3.731866 0.714496 9 7 0 8.626442 0.976612 -1.667281 10 6 0 -1.548772 -0.219160 -0.143083 11 6 0 -0.888389 -1.573941 0.260460 12 6 0 -1.411876 0.799742 1.011142 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801920 -2.522865 -0.935996 15 6 0 0.473208 -1.397043 0.874664 16 6 0 -3.961895 -0.872441 0.475507 17 6 0 -3.506024 -0.265231 -1.770078 18 6 0 2.642917 -0.977243 1.065333 19 6 0 -5.298926 -1.091091 0.190668 20 6 0 -4.839358 -0.472340 -2.107388 21 6 0 -3.115107 2.640404 1.360349 22 6 0 2.394473 -1.319061 2.371415 23 6 0 -5.715842 -0.882089 -1.115284 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661445 3.737621 -0.355485 26 6 0 5.118846 -0.609068 1.251253 27 6 0 3.995104 -0.122701 -0.828447 28 6 0 6.325096 -0.212485 0.699458 29 6 0 5.196982 0.275505 -1.390842 30 6 0 6.371535 0.234049 -0.628600 31 6 0 7.614822 0.643486 -1.202016 32 1 0 -1.536542 -2.017188 1.023379 33 1 0 -0.351219 1.024852 1.150454 34 1 0 -1.821701 0.405576 1.941214 35 1 0 -0.139624 -2.106766 -1.696431 36 1 0 -1.790439 -2.680092 -1.375166 37 1 0 -0.406718 -3.491408 -0.618868 38 1 0 -1.041922 1.220489 -1.327637 39 1 0 -2.795740 0.047126 -2.527376 40 1 0 -5.987950 -1.412737 0.962340 41 1 0 -5.199577 -0.321587 -3.118695 42 1 0 -3.531531 2.262181 2.283740 43 1 0 3.077077 -1.351387 3.208471 44 1 0 -2.680758 4.500103 -1.121948 45 1 0 5.103980 -0.961207 2.277595 46 1 0 3.079653 -0.093548 -1.408885 47 1 0 7.235634 -0.248712 1.287996 48 1 0 5.233714 0.620610 -2.418724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735254 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067105 3.590063 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118504 4.790248 7 N 5.927953 4.716945 6.528864 2.779974 1.349082 8 N 7.147253 4.924128 6.333656 4.780938 2.188533 9 N 9.349038 12.825963 15.767177 9.522790 11.046598 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101154 6.359229 2.388828 3.834250 12 C 3.665048 2.951954 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905473 14 C 3.915702 4.113236 6.383484 2.806027 5.017981 15 C 1.748712 4.142421 7.825694 3.020003 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244771 9.960813 4.387880 5.635758 19 C 6.524277 2.333409 2.342486 4.863221 4.495269 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947524 3.769023 6.059553 4.199097 1.341949 22 C 1.711967 5.994778 10.134953 5.131823 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620262 11.117791 5.178964 6.584041 25 C 7.067915 5.335869 6.576419 4.017950 2.086813 26 C 4.704571 8.709301 12.421250 6.546683 7.714047 27 C 4.969549 8.043541 11.056057 4.891154 6.654298 28 C 6.078417 9.981975 13.523434 7.465408 8.727600 29 C 6.287438 9.404818 12.275959 6.059381 7.803136 30 C 6.763992 10.300033 13.462800 7.260771 8.772188 31 C 8.189153 11.689398 14.721557 8.484711 10.007326 32 H 2.771179 2.347683 6.058262 3.301317 4.101747 33 H 3.279884 3.887673 7.436093 2.584892 2.072613 34 H 3.390623 2.298056 6.352005 3.351413 2.058506 35 H 4.375479 4.965119 6.944569 2.514219 5.178660 36 H 4.786862 3.932785 5.450982 3.088258 5.164519 37 H 3.825540 4.624328 7.066261 3.836855 5.931793 38 H 5.200372 4.596737 6.392716 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862088 40 H 6.927119 2.570883 2.606848 5.836095 5.194245 41 H 8.345639 5.192454 2.595332 4.753419 5.457016 42 H 5.849640 3.386128 6.079310 4.871495 2.131499 43 H 2.447902 6.803960 11.093736 6.175778 6.676119 44 H 8.004252 6.338993 7.069738 4.613561 3.127904 45 H 4.436945 8.684145 12.658763 7.045640 7.964547 46 H 4.894649 7.421935 10.131589 3.959423 5.995326 47 H 6.780631 10.840862 14.517542 8.505536 9.636022 48 H 7.110597 9.882567 12.395963 6.213094 8.106505 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944230 2.253803 0.000000 9 N 7.605097 10.653110 12.650029 0.000000 10 C 3.219777 2.971847 4.484031 10.357994 0.000000 11 C 2.491774 4.450184 5.925838 10.037605 1.560251 12 C 3.560739 2.423776 3.604928 10.391009 1.545683 13 C 4.661747 3.413566 4.376849 11.802351 1.533383 14 C 3.018269 5.374885 7.004330 10.083409 2.548245 15 C 1.296953 4.883743 6.482459 8.864026 2.551787 16 C 5.512580 4.289726 4.634799 12.902588 2.575382 17 C 5.488476 3.707324 4.706402 12.196290 2.545599 18 C 1.375811 5.972998 7.738640 6.862019 4.427777 19 C 6.842750 5.211847 5.178308 14.200114 3.864622 20 C 6.823628 4.730794 5.240670 13.550680 3.840644 21 C 6.036064 2.196824 1.321908 12.239229 3.590379 22 C 2.313000 6.458711 7.928452 7.772942 4.804338 23 C 7.386168 5.372003 5.440597 14.472753 4.330026 24 C 2.450739 6.681796 8.582094 5.392648 5.533336 25 C 6.385369 1.323068 1.352047 11.694459 4.115734 26 C 3.739550 7.862304 9.654485 4.830679 6.823000 27 C 2.824420 6.477726 8.557729 4.833366 5.586912 28 C 4.872928 8.715730 10.576123 3.508789 7.918821 29 C 4.208939 7.485359 9.581609 3.511291 6.877994 30 C 5.066115 8.551864 10.547438 2.591305 7.948106 31 C 6.461059 9.681150 11.682597 1.162248 9.264824 32 H 3.327528 4.963803 6.079070 10.931090 2.143289 33 H 2.940048 2.725272 4.166195 9.409588 2.157530 34 H 4.034933 3.299853 3.917332 11.068469 2.192961 35 H 2.782157 5.277334 7.149378 9.292577 2.821639 36 H 4.055077 5.497627 6.954243 11.043922 2.762719 37 H 3.255056 6.380695 7.965403 10.132145 3.498323 38 H 3.769590 1.929055 4.057150 9.677402 1.932008 39 H 5.258210 3.564521 4.956432 11.492169 2.703829 40 H 7.575517 6.043432 5.725232 15.040092 4.727884 41 H 7.566501 5.313059 5.835532 13.962476 4.710960 42 H 6.385514 3.225927 2.150441 12.848329 3.997231 43 H 3.356522 7.315578 8.669440 7.745192 5.823515 44 H 7.091488 2.102306 2.148093 11.856017 4.950860 45 H 4.102938 8.278291 9.914121 5.632489 7.118246 46 H 2.440839 5.731345 7.891526 5.654987 4.800037 47 H 5.840503 9.667142 11.452928 3.488472 8.900261 48 H 4.838905 7.619933 9.775721 3.493138 7.203184 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834277 4.483823 17 C 3.561996 3.640715 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563766 6.183125 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543757 7.031996 5.322560 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140365 26 C 6.164376 6.685263 8.328177 6.595616 4.727016 27 C 5.209637 5.785363 7.039579 5.365053 4.114400 28 C 7.353955 7.809129 9.428933 7.668568 5.973146 29 C 6.571072 7.051337 8.307923 6.635103 5.499453 30 C 7.534306 7.974350 9.425680 7.691133 6.301630 31 C 8.908447 9.295363 10.723863 8.996561 7.712264 32 H 1.094813 2.819714 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230137 3.107019 35 H 2.161937 4.171015 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735700 3.771429 3.741286 39 H 3.746715 3.873321 2.128294 3.621141 4.934118 40 H 5.150160 5.083099 3.426088 5.633025 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441168 7.184537 5.796171 3.496981 44 H 6.482102 4.455649 5.010264 7.272323 6.979276 45 H 6.352383 6.867404 8.598836 6.902580 4.858212 46 H 4.552322 5.179607 6.189218 4.603457 3.702331 47 H 8.295288 8.715236 10.415141 8.644084 6.871674 48 H 7.033791 7.480637 8.555445 6.964825 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720225 4.288952 6.806559 4.478981 4.968643 22 C 6.648108 7.285492 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154904 25 C 4.861520 4.328650 7.237743 5.529108 5.053339 26 C 9.117621 9.145220 2.510049 10.482708 10.510233 27 C 8.097915 7.561343 2.478921 9.399753 8.933400 28 C 10.310571 10.136682 3.778513 11.668278 11.514814 29 C 9.417328 8.728032 3.758380 10.702002 10.089639 30 C 10.450988 9.955824 4.270742 11.773991 11.330045 31 C 11.795444 11.172363 5.699778 13.103939 12.536800 32 H 2.737325 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488498 3.602843 5.466096 5.744433 34 H 2.891722 4.130450 4.755225 4.170793 5.125248 35 H 4.566249 3.837880 4.079914 5.586693 4.992768 36 H 3.377546 2.988435 5.339510 4.157673 3.834870 37 H 4.549278 4.619437 4.296257 5.509135 5.565856 38 H 4.019692 2.911171 4.912674 5.076488 4.230153 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644279 4.777227 7.078290 4.330019 5.335730 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749556 4.879502 7.945252 6.311831 5.509612 45 H 9.243673 9.539404 2.743478 10.610966 10.878283 46 H 7.330826 6.597809 2.663345 8.588029 7.958776 47 H 11.244279 11.168496 4.655468 12.610666 12.545280 48 H 9.755254 8.808432 4.626447 10.985233 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029965 8.838847 0.000000 24 C 7.794533 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590023 7.924477 0.000000 26 C 8.852624 3.030027 11.093489 1.402127 9.055840 27 C 7.936036 3.772587 9.744814 1.401826 7.709437 28 C 9.883986 4.412454 12.195321 2.423649 9.872901 29 C 9.069323 4.954925 10.977508 2.423791 8.649456 30 C 9.987134 5.218168 12.148552 2.801346 9.692489 31 C 11.210922 6.623673 13.417955 4.230402 10.765313 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810971 6.127738 4.619754 3.868347 34 H 2.646651 4.575540 5.115134 6.014862 4.133100 35 H 6.382243 4.856902 5.738621 4.878541 6.504965 36 H 6.127436 5.779512 4.325407 6.384902 6.556328 37 H 6.989406 4.637624 5.936478 5.353093 7.577072 38 H 3.679609 5.651647 5.129469 5.596202 3.147044 39 H 4.684174 7.266563 3.374083 7.406547 4.284261 40 H 4.983934 8.500546 2.161516 9.970623 6.271242 41 H 5.760230 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119669 8.182864 3.146343 43 H 7.595597 1.080581 9.809716 2.947931 8.457565 44 H 3.131922 8.474917 6.178978 8.491056 1.081304 45 H 9.020329 2.734647 11.339596 2.163448 9.450604 46 H 7.315613 4.032620 8.835651 2.144818 6.981956 47 H 10.746630 5.075065 13.187784 3.407519 10.795557 48 H 9.384229 5.896528 11.128784 3.407725 8.735344 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511674 8.386584 33 H 5.709770 4.911563 6.804968 6.148352 6.998988 34 H 7.048173 6.464156 8.264034 7.770548 8.588509 35 H 6.211558 4.667535 7.149908 5.852176 7.001062 36 H 7.676290 6.349145 8.732414 7.586821 8.698701 37 H 6.506696 5.546903 7.603068 6.796104 7.734587 38 H 6.924812 5.236886 7.774027 6.310382 7.511396 39 H 8.794846 7.002197 9.678301 8.076353 9.363719 40 H 11.139582 10.224112 12.374200 11.553802 12.569800 41 H 11.209324 9.477708 12.141181 10.556062 11.849048 42 H 9.172738 8.486672 10.285282 9.676589 10.519780 43 H 2.924134 4.318466 4.259328 5.319253 5.300017 44 H 9.621307 8.125490 10.326249 8.943060 10.019312 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314888 3.267285 0.000000 34 H 9.949093 2.606439 1.780764 0.000000 35 H 8.242558 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501384 4.709217 4.529978 1.776824 37 H 9.043369 2.479274 4.850792 4.872646 1.774743 38 H 8.676862 4.031684 2.579977 3.457965 3.467099 39 H 10.511519 4.295909 4.523059 4.587541 3.519187 40 H 13.926518 4.492674 6.144100 4.649956 6.461707 41 H 12.992839 5.783569 6.598872 6.127111 5.550930 42 H 11.790329 4.886869 3.595790 2.547121 6.814286 43 H 6.634986 5.148145 4.651361 5.356387 5.914037 44 H 10.994493 6.956058 4.761085 5.185180 7.101979 45 H 4.581163 6.839934 5.913889 7.067270 6.678366 46 H 4.599323 5.561075 4.424016 5.957814 3.807818 47 H 2.672071 8.952575 7.694233 9.104399 8.170287 48 H 2.674057 8.040050 6.640325 8.296636 6.069023 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126650 4.676650 2.427350 0.000000 40 H 4.968825 6.162081 6.053186 4.949699 0.000000 41 H 4.497184 6.266450 4.782466 2.502806 4.297323 42 H 6.391014 7.161939 4.508361 5.347400 4.613580 43 H 6.816737 5.600451 6.645072 8.327410 9.339357 44 H 7.239612 8.323977 3.672051 4.670915 7.088262 45 H 7.989383 6.720061 7.451820 9.301079 11.178761 46 H 5.514448 4.931973 4.326740 5.982563 9.464903 47 H 9.719775 8.518024 8.804432 10.736529 13.278711 48 H 7.830859 7.208511 6.397963 8.050641 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588590 0.000000 44 H 5.794837 4.163030 9.281440 0.000000 45 H 11.648706 9.217501 2.264312 10.098760 0.000000 46 H 8.457015 7.930491 4.785618 7.373350 4.294283 47 H 13.193131 11.100808 4.711444 11.255839 2.455789 48 H 10.499107 10.081539 6.340755 8.909038 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980970835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3547. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3395 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1286 578. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001342 -0.000000949 2 9 0.000000150 -0.000001168 -0.000000277 3 9 0.000000027 0.000000362 -0.000000101 4 8 -0.000000047 0.000000546 0.000000221 5 7 -0.000000102 -0.000000570 0.000001354 6 7 0.000000155 0.000000001 -0.000000666 7 7 -0.000000104 0.000000220 0.000001618 8 7 -0.000000125 -0.000000632 0.000002343 9 7 -0.000000144 0.000001387 0.000000064 10 6 -0.000000007 -0.000000018 0.000000025 11 6 0.000000060 -0.000000189 -0.000000783 12 6 0.000000017 -0.000000663 0.000000580 13 6 0.000000027 0.000000101 -0.000000164 14 6 0.000000098 0.000000403 -0.000001333 15 6 0.000000107 -0.000000510 -0.000000609 16 6 -0.000000030 -0.000000509 -0.000000151 17 6 -0.000000086 0.000000751 0.000000131 18 6 0.000000041 -0.000000451 -0.000000601 19 6 0.000000136 -0.000000417 -0.000000164 20 6 -0.000000119 0.000000855 0.000000115 21 6 -0.000000127 -0.000000901 0.000001653 22 6 0.000000249 -0.000001177 -0.000000786 23 6 -0.000000058 0.000000290 -0.000000186 24 6 0.000000108 -0.000000047 -0.000000433 25 6 -0.000000357 0.000000039 0.000002205 26 6 0.000000116 -0.000000388 -0.000000555 27 6 -0.000000053 0.000000677 -0.000000348 28 6 -0.000000006 -0.000000058 -0.000000325 29 6 -0.000000117 0.000001023 -0.000000115 30 6 -0.000000004 0.000000737 -0.000000283 31 6 -0.000000164 0.000001069 -0.000000023 32 1 0.000000203 -0.000000634 -0.000000948 33 1 0.000000031 -0.000000657 0.000000639 34 1 0.000000077 -0.000001173 0.000000376 35 1 0.000000013 0.000000912 -0.000001075 36 1 0.000000079 0.000000648 -0.000001284 37 1 0.000000144 0.000000312 -0.000001806 38 1 -0.000000209 0.000000677 0.000000798 39 1 -0.000000147 0.000001207 0.000000251 40 1 0.000000118 -0.000000880 -0.000000364 41 1 -0.000000177 0.000001388 0.000000175 42 1 0.000000026 -0.000001412 0.000001449 43 1 0.000000241 -0.000001581 -0.000000896 44 1 -0.000000316 0.000000451 0.000002646 45 1 0.000000190 -0.000000923 -0.000000789 46 1 -0.000000072 0.000000926 -0.000000183 47 1 0.000000101 -0.000000286 -0.000000495 48 1 -0.000000191 0.000001603 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000727 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 0.000000033 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= 2.96D-11 DEPred=-1.07D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00121 0.00224 0.00297 0.00361 0.00549 Eigenvalues --- 0.00667 0.00973 0.01259 0.01382 0.01503 Eigenvalues --- 0.01802 0.01878 0.01990 0.02058 0.02074 Eigenvalues --- 0.02136 0.02142 0.02171 0.02175 0.02182 Eigenvalues --- 0.02188 0.02206 0.02211 0.02223 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02298 0.02453 Eigenvalues --- 0.02461 0.02516 0.02569 0.02898 0.03933 Eigenvalues --- 0.04883 0.04920 0.05413 0.05552 0.05630 Eigenvalues --- 0.05705 0.05857 0.06094 0.06576 0.06585 Eigenvalues --- 0.07021 0.08122 0.08391 0.09299 0.12716 Eigenvalues --- 0.14615 0.15289 0.15591 0.15967 0.15998 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16027 0.16108 0.16224 0.16989 0.17148 Eigenvalues --- 0.17898 0.18870 0.20052 0.22040 0.22188 Eigenvalues --- 0.22714 0.22980 0.23275 0.23949 0.24173 Eigenvalues --- 0.24372 0.24680 0.24763 0.24974 0.25044 Eigenvalues --- 0.25077 0.25716 0.25849 0.26730 0.27266 Eigenvalues --- 0.28222 0.28930 0.29642 0.30929 0.31880 Eigenvalues --- 0.32284 0.33229 0.33781 0.34460 0.34511 Eigenvalues --- 0.34544 0.34610 0.34801 0.35191 0.35357 Eigenvalues --- 0.35403 0.35418 0.35449 0.35489 0.35546 Eigenvalues --- 0.35608 0.35642 0.35836 0.36003 0.36051 Eigenvalues --- 0.36350 0.41264 0.41792 0.42457 0.42966 Eigenvalues --- 0.43095 0.44608 0.45134 0.45557 0.46528 Eigenvalues --- 0.46760 0.47123 0.47542 0.47646 0.47760 Eigenvalues --- 0.48807 0.49437 0.50348 0.51483 0.52310 Eigenvalues --- 0.53540 0.54169 0.56256 0.56844 0.62506 Eigenvalues --- 0.64352 0.67729 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.53906393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50236 0.49764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 -0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 -0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 -0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 -0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 -0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 -0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 -0.00000 0.00000 0.00000 1.98245 A37 2.11053 0.00000 -0.00000 0.00000 -0.00000 2.11053 A38 2.18997 -0.00000 0.00000 -0.00000 0.00000 2.18997 A39 2.08238 0.00000 -0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 -0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 -0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 -0.00000 0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 -0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 -0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 -0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 0.00000 1.92252 A58 2.10813 -0.00000 -0.00000 0.00000 -0.00000 2.10813 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 -0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 0.00000 2.12663 A64 2.08321 0.00000 -0.00000 0.00000 -0.00000 2.08321 A65 2.07334 0.00000 -0.00000 0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 -0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 -0.00000 0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 0.00000 2.10878 A73 2.07147 0.00000 -0.00000 0.00000 -0.00000 2.07147 A74 2.10293 -0.00000 -0.00000 0.00000 -0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 0.00000 2.09171 A76 2.10077 -0.00000 -0.00000 0.00000 -0.00000 2.10077 A77 2.09070 0.00000 -0.00000 0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 -0.00000 0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 -0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 -0.00000 0.00000 -0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 0.00000 0.00000 -0.00000 0.00000 3.12605 D3 -0.00457 -0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D5 -2.79617 0.00000 -0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 -0.00000 -0.00000 -0.00000 -0.00000 -0.71618 D7 1.40695 -0.00000 -0.00000 -0.00000 -0.00000 1.40695 D8 3.10188 -0.00000 -0.00000 -0.00000 -0.00000 3.10188 D9 0.00170 -0.00000 -0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 0.00000 0.00000 -0.99422 D11 1.08934 0.00000 0.00000 0.00000 0.00000 1.08934 D12 -3.13123 -0.00000 0.00000 0.00000 0.00000 -3.13123 D13 2.09611 -0.00000 -0.00000 0.00000 -0.00000 2.09611 D14 -2.10352 0.00000 -0.00000 0.00000 -0.00000 -2.10352 D15 -0.04090 -0.00000 -0.00000 0.00000 -0.00000 -0.04090 D16 -0.00702 0.00000 -0.00000 0.00000 -0.00000 -0.00702 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10160 -0.00000 0.00000 -0.00000 0.00000 -3.10159 D19 0.04681 0.00000 0.00000 0.00000 0.00000 0.04681 D20 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D21 -3.12479 -0.00000 -0.00000 0.00000 -0.00000 -3.12479 D22 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D23 -3.13385 -0.00000 -0.00000 -0.00000 -0.00000 -3.13385 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.14043 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-0.00000 0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.701532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721248 2.571820 2 9 0 -3.563305 -1.081511 1.750255 3 9 0 -7.003146 -1.086612 -1.416462 4 8 0 -0.861109 0.263017 -1.266417 5 7 0 -2.108794 2.032587 0.713274 6 7 0 1.543381 -1.030781 0.240098 7 7 0 -1.804680 2.730437 -0.400522 8 7 0 -3.487974 3.731863 0.714510 9 7 0 8.626446 0.976600 -1.667285 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573940 0.260456 12 6 0 -1.411878 0.799741 1.011146 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801919 -2.522860 -0.936003 15 6 0 0.473208 -1.397043 0.874661 16 6 0 -3.961895 -0.872441 0.475505 17 6 0 -3.506024 -0.265226 -1.770079 18 6 0 2.642917 -0.977242 1.065331 19 6 0 -5.298926 -1.091091 0.190664 20 6 0 -4.839357 -0.472334 -2.107390 21 6 0 -3.115110 2.640400 1.360359 22 6 0 2.394473 -1.319062 2.371413 23 6 0 -5.715841 -0.882087 -1.115288 24 6 0 3.936046 -0.568144 0.499410 25 6 0 -2.661452 3.737622 -0.355471 26 6 0 5.118842 -0.609039 1.251262 27 6 0 3.995111 -0.122732 -0.828458 28 6 0 6.325093 -0.212459 0.699466 29 6 0 5.196990 0.275472 -1.390854 30 6 0 6.371538 0.234044 -0.628603 31 6 0 7.614826 0.643477 -1.202019 32 1 0 -1.536541 -2.017189 1.023374 33 1 0 -0.351220 1.024852 1.150458 34 1 0 -1.821701 0.405571 1.941216 35 1 0 -0.139622 -2.106759 -1.696436 36 1 0 -1.790437 -2.680086 -1.375173 37 1 0 -0.406717 -3.491404 -0.618877 38 1 0 -1.041925 1.220494 -1.327633 39 1 0 -2.795739 0.047134 -2.527375 40 1 0 -5.987950 -1.412740 0.962334 41 1 0 -5.199575 -0.321579 -3.118697 42 1 0 -3.531533 2.262173 2.283750 43 1 0 3.077077 -1.351392 3.208469 44 1 0 -2.680767 4.500106 -1.121932 45 1 0 5.103972 -0.961150 2.277613 46 1 0 3.079664 -0.093599 -1.408903 47 1 0 7.235626 -0.248664 1.288012 48 1 0 5.233726 0.620552 -2.418744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608800 4.267310 6.290360 0.000000 5 N 5.067102 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705770 3.118505 4.790250 7 N 5.927951 4.716943 6.528862 2.779975 1.349082 8 N 7.147250 4.924125 6.333654 4.780939 2.188533 9 N 9.349039 12.825967 15.767178 9.522794 11.046608 10 C 3.857076 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665046 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905473 14 C 3.915703 4.113237 6.383483 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387880 5.635759 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947520 3.769021 6.059553 4.199098 1.341949 22 C 1.711967 5.994779 10.134953 5.131822 5.853408 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178965 6.584044 25 C 7.067913 5.335866 6.576415 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546679 7.714035 27 C 4.969550 8.043548 11.056060 4.891163 6.654321 28 C 6.078417 9.981974 13.523433 7.465405 8.727592 29 C 6.287439 9.404825 12.275962 6.059389 7.803159 30 C 6.763993 10.300036 13.462801 7.260773 8.772196 31 C 8.189153 11.689401 14.721558 8.484714 10.007335 32 H 2.771179 2.347684 6.058262 3.301317 4.101746 33 H 3.279882 3.887674 7.436093 2.584892 2.072613 34 H 3.390620 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932786 5.450981 3.088258 5.164519 37 H 3.825542 4.624329 7.066260 3.836856 5.931793 38 H 5.200372 4.596736 6.392713 0.976322 2.441927 39 H 6.453551 4.490113 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849637 3.386126 6.079311 4.871496 2.131499 43 H 2.447902 6.803962 11.093736 6.175778 6.676119 44 H 8.004250 6.338989 7.069734 4.613562 3.127905 45 H 4.436945 8.684139 12.658761 7.045632 7.964522 46 H 4.894650 7.421946 10.131593 3.959441 5.995365 47 H 6.780631 10.840858 14.517540 8.505530 9.636006 48 H 7.110597 9.882577 12.395967 6.213107 8.106539 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653123 12.650044 0.000000 10 C 3.219778 2.971847 4.484031 10.357997 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391016 1.545683 13 C 4.661747 3.413566 4.376849 11.802354 1.533383 14 C 3.018268 5.374886 7.004330 10.083406 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512581 4.289724 4.634797 12.902590 2.575382 17 C 5.488476 3.707324 4.706402 12.196291 2.545599 18 C 1.375811 5.973001 7.738642 6.862019 4.427778 19 C 6.842751 5.211845 5.178305 14.200116 3.864622 20 C 6.823628 4.730793 5.240670 13.550681 3.840644 21 C 6.036066 2.196824 1.321908 12.239240 3.590379 22 C 2.313000 6.458712 7.928452 7.772943 4.804337 23 C 7.386169 5.372001 5.440596 14.472755 4.330026 24 C 2.450739 6.681801 8.582098 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694475 4.115735 26 C 3.739551 7.862293 9.654471 4.830679 6.822997 27 C 2.824419 6.477753 8.557757 4.833366 5.586920 28 C 4.872929 8.715723 10.576114 3.508789 7.918818 29 C 4.208938 7.485386 9.581639 3.511291 6.878001 30 C 5.066115 8.551874 10.547449 2.591305 7.948109 31 C 6.461059 9.681162 11.682610 1.162248 9.264827 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940050 2.725272 4.166195 9.409596 2.157530 34 H 4.034934 3.299853 3.917332 11.068475 2.192961 35 H 2.782156 5.277336 7.149379 9.292573 2.821640 36 H 4.055077 5.497627 6.954243 11.043919 2.762719 37 H 3.255055 6.380696 7.965403 10.132140 3.498323 38 H 3.769592 1.929056 4.057151 9.677409 1.932008 39 H 5.258210 3.564522 4.956434 11.492171 2.703829 40 H 7.575518 6.043430 5.725228 15.040094 4.727884 41 H 7.566501 5.313058 5.835533 13.962476 4.710960 42 H 6.385516 3.225927 2.150441 12.848340 3.997231 43 H 3.356522 7.315579 8.669441 7.745193 5.823515 44 H 7.091492 2.102306 2.148093 11.856035 4.950860 45 H 4.102941 8.278267 9.914091 5.632488 7.118239 46 H 2.440836 5.731390 7.891573 5.654987 4.800051 47 H 5.840504 9.667126 11.452908 3.488472 8.900256 48 H 4.838903 7.619974 9.775765 3.493138 7.203196 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543760 7.031997 5.322559 3.580382 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685254 8.328175 6.595623 4.727017 27 C 5.209635 5.785380 7.039585 5.365042 4.114399 28 C 7.353956 7.809123 9.428931 7.668573 5.973147 29 C 6.571071 7.051354 8.307929 6.635093 5.499452 30 C 7.534306 7.974356 9.425682 7.691131 6.301630 31 C 8.908446 9.295369 10.723865 8.996557 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441168 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352387 6.867385 8.598831 6.902594 4.858214 46 H 4.552319 5.179637 6.189229 4.603437 3.702329 47 H 8.295290 8.715224 10.415138 8.644093 6.871675 48 H 7.033789 7.480662 8.555454 6.964809 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806560 4.478980 4.968644 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786318 1.469629 9.254918 9.154905 25 C 4.861518 4.328649 7.237745 5.529105 5.053337 26 C 9.117619 9.145218 2.510049 10.482706 10.510231 27 C 8.097921 7.561347 2.478921 9.399758 8.933404 28 C 10.310570 10.136680 3.778514 11.668277 11.514812 29 C 9.417334 8.728036 3.758380 10.702006 10.089643 30 C 10.450991 9.955825 4.270742 11.773993 11.330046 31 C 11.795447 11.172364 5.699779 13.103941 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805919 33 H 4.134278 4.488498 3.602844 5.466096 5.744433 34 H 2.891722 4.130450 4.755225 4.170794 5.125249 35 H 4.566250 3.837881 4.079913 5.586693 4.992768 36 H 3.377546 2.988434 5.339510 4.157673 3.834869 37 H 4.549278 4.619436 4.296258 5.509135 5.565856 38 H 4.019690 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644279 4.777229 7.078290 4.330019 5.335732 43 H 7.566083 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879501 7.945255 6.311827 5.509610 45 H 9.243669 9.539399 2.743479 10.610962 10.878280 46 H 7.330835 6.597817 2.663345 8.588037 7.958782 47 H 11.244276 11.168493 4.655468 12.610664 12.545277 48 H 9.755263 8.808439 4.626447 10.985239 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029964 8.838848 0.000000 24 C 7.794536 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590020 7.924483 0.000000 26 C 8.852611 3.030026 11.093488 1.402127 9.055828 27 C 7.936061 3.772588 9.744818 1.401826 7.709467 28 C 9.883978 4.412454 12.195320 2.423649 9.872893 29 C 9.069348 4.954926 10.977512 2.423791 8.649486 30 C 9.987142 5.218168 12.148553 2.801346 9.692501 31 C 11.210932 6.623674 13.417956 4.230402 10.765327 32 H 4.929358 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619757 3.868348 34 H 2.646651 4.575539 5.115135 6.014864 4.133100 35 H 6.382244 4.856902 5.738621 4.878540 6.504967 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637625 5.936477 5.353093 7.577072 38 H 3.679610 5.651647 5.129467 5.596205 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284262 40 H 4.983932 8.500547 2.161516 9.970624 6.271238 41 H 5.760231 9.423686 2.143443 9.829094 5.527621 42 H 1.081255 6.924628 5.119671 8.182867 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457567 44 H 3.131922 8.474918 6.178974 8.491062 1.081304 45 H 9.020301 2.734645 11.339594 2.163448 9.450577 46 H 7.315654 4.032622 8.835657 2.144818 6.982005 47 H 10.746611 5.075064 13.187781 3.407519 10.795539 48 H 9.384267 5.896530 11.128789 3.407726 8.735391 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133304 8.072623 7.511673 8.386584 33 H 5.709758 4.911583 6.804961 6.148372 6.998994 34 H 7.048164 6.464171 8.264028 7.770563 8.588513 35 H 6.211565 4.667523 7.149913 5.852165 7.001059 36 H 7.676297 6.349135 8.732418 7.586811 8.698698 37 H 6.506708 5.546888 7.603076 6.796089 7.734584 38 H 6.924806 5.236904 7.774023 6.310398 7.511402 39 H 8.794843 7.002201 9.678299 8.076357 9.363720 40 H 11.139580 10.224117 12.374199 11.553807 12.569802 41 H 11.209323 9.477710 12.141180 10.556064 11.849049 42 H 9.172725 8.486694 10.285273 9.676611 10.519787 43 H 2.924132 4.318468 4.259327 5.319256 5.300018 44 H 9.621295 8.125521 10.326242 8.943093 10.019326 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314895 3.267284 0.000000 34 H 9.949099 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501385 4.709216 4.529977 1.776824 37 H 9.043364 2.479274 4.850793 4.872645 1.774743 38 H 8.676869 4.031684 2.579978 3.457966 3.467100 39 H 10.511520 4.295909 4.523059 4.587542 3.519187 40 H 13.926520 4.492675 6.144100 4.649957 6.461708 41 H 12.992839 5.783569 6.598872 6.127112 5.550930 42 H 11.790338 4.886868 3.595790 2.547121 6.814287 43 H 6.634988 5.148145 4.651361 5.356387 5.914036 44 H 10.994509 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913865 7.067251 6.678380 46 H 4.599323 5.561072 4.424052 5.957840 3.807794 47 H 2.672071 8.952576 7.694218 9.104388 8.170296 48 H 2.674057 8.040048 6.640353 8.296657 6.069005 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676649 2.427349 0.000000 40 H 4.968825 6.162081 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391013 7.161938 4.508362 5.347403 4.613579 43 H 6.816736 5.600451 6.645073 8.327410 9.339358 44 H 7.239612 8.323978 3.672052 4.670916 7.088257 45 H 7.989397 6.720084 7.451807 9.301074 11.178758 46 H 5.514430 4.931944 4.326771 5.982571 9.464911 47 H 9.719783 8.518039 8.804424 10.736525 13.278709 48 H 7.830844 7.208488 6.397988 8.050647 11.895040 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794835 4.163030 9.281442 0.000000 45 H 11.648704 9.217473 2.264306 10.098732 0.000000 46 H 8.457020 7.930528 4.785622 7.373401 4.294283 47 H 13.193129 11.100789 4.711442 11.255820 2.455788 48 H 10.499111 10.081574 6.340758 8.909088 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979060340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2298 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3428. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3329 2972. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001383 -0.000000919 2 9 0.000000166 -0.000001163 -0.000000309 3 9 -0.000000007 0.000000363 -0.000000119 4 8 -0.000000097 0.000000621 0.000000235 5 7 -0.000000072 -0.000000528 0.000001289 6 7 0.000000120 -0.000000060 -0.000000596 7 7 -0.000000203 0.000000095 0.000001584 8 7 -0.000000207 -0.000000634 0.000002253 9 7 -0.000000183 0.000001384 0.000000083 10 6 0.000000012 -0.000000011 0.000000027 11 6 0.000000095 -0.000000195 -0.000000764 12 6 0.000000005 -0.000000643 0.000000556 13 6 0.000000014 0.000000084 -0.000000023 14 6 0.000000086 0.000000454 -0.000001280 15 6 0.000000118 -0.000000437 -0.000000719 16 6 0.000000042 -0.000000502 -0.000000174 17 6 -0.000000107 0.000000753 0.000000092 18 6 0.000000111 -0.000000446 -0.000000639 19 6 0.000000065 -0.000000412 -0.000000238 20 6 -0.000000115 0.000000854 0.000000092 21 6 -0.000000074 -0.000000890 0.000001686 22 6 0.000000226 -0.000001129 -0.000000823 23 6 -0.000000022 0.000000273 -0.000000097 24 6 0.000000058 -0.000000061 -0.000000479 25 6 -0.000000199 0.000000067 0.000002291 26 6 0.000000036 -0.000000412 -0.000000592 27 6 -0.000000080 0.000000656 -0.000000198 28 6 0.000000028 -0.000000089 -0.000000294 29 6 -0.000000233 0.000001055 -0.000000167 30 6 -0.000000115 0.000000684 -0.000000177 31 6 0.000000114 0.000001153 -0.000000152 32 1 0.000000166 -0.000000659 -0.000000946 33 1 0.000000012 -0.000000647 0.000000631 34 1 0.000000082 -0.000001172 0.000000388 35 1 0.000000016 0.000000908 -0.000001081 36 1 0.000000063 0.000000638 -0.000001297 37 1 0.000000158 0.000000304 -0.000001815 38 1 -0.000000150 0.000000661 0.000000783 39 1 -0.000000150 0.000001203 0.000000242 40 1 0.000000135 -0.000000872 -0.000000363 41 1 -0.000000169 0.000001387 0.000000186 42 1 -0.000000003 -0.000001449 0.000001492 43 1 0.000000248 -0.000001570 -0.000000876 44 1 -0.000000329 0.000000442 0.000002653 45 1 0.000000199 -0.000000965 -0.000000790 46 1 -0.000000074 0.000000956 -0.000000178 47 1 0.000000129 -0.000000307 -0.000000514 48 1 -0.000000167 0.000001640 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002653 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000030 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= -1.36D-11 DEPred=-8.70D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00273 0.00305 0.00364 0.00541 Eigenvalues --- 0.00648 0.00973 0.01234 0.01388 0.01498 Eigenvalues --- 0.01803 0.01875 0.01990 0.02057 0.02073 Eigenvalues --- 0.02136 0.02144 0.02171 0.02172 0.02182 Eigenvalues --- 0.02186 0.02207 0.02212 0.02221 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02298 0.02449 Eigenvalues --- 0.02459 0.02516 0.02564 0.02900 0.03927 Eigenvalues --- 0.04861 0.04912 0.05426 0.05549 0.05629 Eigenvalues --- 0.05704 0.05854 0.06070 0.06571 0.06576 Eigenvalues --- 0.07012 0.08099 0.08388 0.09299 0.12672 Eigenvalues --- 0.14560 0.15276 0.15465 0.15964 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16028 0.16102 0.16204 0.16993 0.17163 Eigenvalues --- 0.17787 0.18850 0.20201 0.22040 0.22178 Eigenvalues --- 0.22709 0.22962 0.23235 0.23907 0.24169 Eigenvalues --- 0.24310 0.24682 0.24768 0.24976 0.25043 Eigenvalues --- 0.25078 0.25682 0.25846 0.26724 0.27268 Eigenvalues --- 0.28161 0.28934 0.29651 0.30857 0.31897 Eigenvalues --- 0.32303 0.33251 0.33775 0.34459 0.34506 Eigenvalues --- 0.34539 0.34611 0.34800 0.35220 0.35348 Eigenvalues --- 0.35401 0.35419 0.35422 0.35485 0.35546 Eigenvalues --- 0.35609 0.35643 0.35831 0.36017 0.36029 Eigenvalues --- 0.36366 0.41307 0.41837 0.42452 0.42911 Eigenvalues --- 0.43052 0.44676 0.44993 0.45541 0.46513 Eigenvalues --- 0.46767 0.47165 0.47537 0.47644 0.47761 Eigenvalues --- 0.48839 0.49400 0.50301 0.51379 0.52247 Eigenvalues --- 0.53514 0.54076 0.56011 0.56807 0.62508 Eigenvalues --- 0.64276 0.67528 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.71681556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34676748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.157575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721240 2.571828 2 9 0 -3.563304 -1.081500 1.750261 3 9 0 -7.003145 -1.086622 -1.416457 4 8 0 -0.861108 0.263010 -1.266420 5 7 0 -2.108792 2.032591 0.713262 6 7 0 1.543380 -1.030781 0.240102 7 7 0 -1.804677 2.730435 -0.400538 8 7 0 -3.487974 3.731865 0.714486 9 7 0 8.626442 0.976612 -1.667281 10 6 0 -1.548772 -0.219159 -0.143082 11 6 0 -0.888389 -1.573939 0.260463 12 6 0 -1.411876 0.799746 1.011140 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801920 -2.522865 -0.935990 15 6 0 0.473208 -1.397040 0.874668 16 6 0 -3.961895 -0.872438 0.475509 17 6 0 -3.506023 -0.265237 -1.770078 18 6 0 2.642918 -0.977242 1.065334 19 6 0 -5.298925 -1.091090 0.190670 20 6 0 -4.839356 -0.472347 -2.107389 21 6 0 -3.115111 2.640406 1.360342 22 6 0 2.394474 -1.319056 2.371418 23 6 0 -5.715841 -0.882094 -1.115284 24 6 0 3.936046 -0.568145 0.499412 25 6 0 -2.661450 3.737619 -0.355494 26 6 0 5.118852 -0.609097 1.251245 27 6 0 3.995099 -0.122674 -0.828437 28 6 0 6.325102 -0.212514 0.699449 29 6 0 5.196977 0.275533 -1.390832 30 6 0 6.371536 0.234049 -0.628600 31 6 0 7.614823 0.643486 -1.202015 32 1 0 -1.536542 -2.017184 1.023383 33 1 0 -0.351219 1.024857 1.150451 34 1 0 -1.821699 0.405582 1.941213 35 1 0 -0.139622 -2.106769 -1.696426 36 1 0 -1.790437 -2.680093 -1.375160 37 1 0 -0.406718 -3.491408 -0.618859 38 1 0 -1.041923 1.220487 -1.327640 39 1 0 -2.795739 0.047118 -2.527377 40 1 0 -5.987950 -1.412734 0.962342 41 1 0 -5.199575 -0.321599 -3.118697 42 1 0 -3.531535 2.262183 2.283733 43 1 0 3.077078 -1.351379 3.208474 44 1 0 -2.680763 4.500100 -1.121959 45 1 0 5.103990 -0.961260 2.277578 46 1 0 3.079644 -0.093499 -1.408868 47 1 0 7.235643 -0.248764 1.287980 48 1 0 5.233705 0.620660 -2.418707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067106 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705768 3.118504 4.790250 7 N 5.927954 4.716943 6.528865 2.779974 1.349082 8 N 7.147255 4.924122 6.333652 4.780938 2.188533 9 N 9.349038 12.825963 15.767176 9.522790 11.046598 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834250 12 C 3.665050 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383482 2.806027 5.017981 15 C 1.748712 4.142422 7.825693 3.020003 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635760 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947525 3.769018 6.059551 4.199096 1.341949 22 C 1.711967 5.994780 10.134952 5.131823 5.853412 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117791 5.178964 6.584043 25 C 7.067916 5.335864 6.576417 4.017950 2.086813 26 C 4.704571 8.709306 12.421251 6.546688 7.714064 27 C 4.969549 8.043537 11.056054 4.891148 6.654283 28 C 6.078417 9.981979 13.523435 7.465412 8.727614 29 C 6.287437 9.404814 12.275956 6.059376 7.803123 30 C 6.763992 10.300033 13.462800 7.260771 8.772189 31 C 8.189152 11.689398 14.721557 8.484711 10.007326 32 H 2.771180 2.347684 6.058260 3.301317 4.101747 33 H 3.279886 3.887673 7.436093 2.584891 2.072613 34 H 3.390623 2.298056 6.352008 3.351413 2.058506 35 H 4.375479 4.965120 6.944568 2.514219 5.178660 36 H 4.786862 3.932787 5.450980 3.088258 5.164518 37 H 3.825539 4.624330 7.066259 3.836855 5.931793 38 H 5.200374 4.596736 6.392715 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849641 3.386121 6.079307 4.871494 2.131499 43 H 2.447902 6.803962 11.093736 6.175778 6.676121 44 H 8.004254 6.338989 7.069736 4.613561 3.127904 45 H 4.436944 8.684153 12.658765 7.045648 7.964575 46 H 4.894648 7.421927 10.131584 3.959409 5.995295 47 H 6.780631 10.840868 14.517544 8.505543 9.636045 48 H 7.110596 9.882561 12.395959 6.213085 8.106481 6 7 8 9 10 6 N 0.000000 7 N 5.076086 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653112 12.650032 0.000000 10 C 3.219777 2.971847 4.484029 10.357994 0.000000 11 C 2.491774 4.450185 5.925836 10.037606 1.560251 12 C 3.560740 2.423776 3.604928 10.391009 1.545683 13 C 4.661747 3.413566 4.376846 11.802351 1.533383 14 C 3.018268 5.374886 7.004328 10.083409 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512580 4.289725 4.634794 12.902588 2.575382 17 C 5.488475 3.707326 4.706400 12.196289 2.545599 18 C 1.375811 5.973002 7.738644 6.862019 4.427778 19 C 6.842750 5.211847 5.178302 14.200114 3.864622 20 C 6.823627 4.730796 5.240669 13.550679 3.840644 21 C 6.036065 2.196825 1.321908 12.239231 3.590378 22 C 2.313000 6.458714 7.928457 7.772941 4.804339 23 C 7.386167 5.372004 5.440594 14.472753 4.330026 24 C 2.450739 6.681799 8.582098 5.392648 5.533337 25 C 6.385371 1.323068 1.352047 11.694462 4.115734 26 C 3.739548 7.862322 9.654508 4.830679 6.823005 27 C 2.824422 6.477710 8.557714 4.833367 5.586906 28 C 4.872927 8.715746 10.576144 3.508789 7.918825 29 C 4.208940 7.485345 9.581595 3.511291 6.877989 30 C 5.066115 8.551866 10.547442 2.591305 7.948106 31 C 6.461059 9.681152 11.682601 1.162248 9.264824 32 H 3.327528 4.963803 6.079068 10.931091 2.143289 33 H 2.940049 2.725271 4.166196 9.409588 2.157530 34 H 4.034932 3.299853 3.917332 11.068468 2.192961 35 H 2.782155 5.277335 7.149377 9.292577 2.821639 36 H 4.055076 5.497627 6.954240 11.043922 2.762719 37 H 3.255055 6.380696 7.965401 10.132145 3.498323 38 H 3.769591 1.929055 4.057150 9.677403 1.932008 39 H 5.258209 3.564524 4.956432 11.492169 2.703829 40 H 7.575517 6.043431 5.725226 15.040092 4.727884 41 H 7.566499 5.313061 5.835532 13.962475 4.710959 42 H 6.385515 3.225927 2.150441 12.848331 3.997229 43 H 3.356522 7.315580 8.669444 7.745190 5.823516 44 H 7.091491 2.102306 2.148093 11.856021 4.950859 45 H 4.102936 8.278321 9.914158 5.632489 7.118254 46 H 2.440841 5.731311 7.891493 5.654988 4.800025 47 H 5.840501 9.667167 11.452959 3.488472 8.900268 48 H 4.838907 7.619907 9.775693 3.493138 7.203176 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834277 4.483823 17 C 3.561995 3.640716 1.396149 3.620050 4.910187 18 C 3.670693 4.427412 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820565 20 C 4.736071 4.805316 2.440510 4.677359 6.162065 21 C 4.891700 2.531991 3.598992 6.106010 5.423364 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183715 6.521457 24 C 4.933953 5.543759 7.031996 5.322559 3.580381 25 C 5.633454 3.472783 4.210949 6.556561 6.140366 26 C 6.164374 6.685275 8.328181 6.595608 4.727015 27 C 5.209638 5.785351 7.039574 5.365060 4.114400 28 C 7.353954 7.809139 9.428936 7.668560 5.973145 29 C 6.571073 7.051327 8.307919 6.635110 5.499453 30 C 7.534305 7.974350 9.425680 7.691133 6.301629 31 C 8.908447 9.295363 10.723863 8.996561 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230137 3.107018 35 H 2.161937 4.171015 3.544626 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619022 5.714860 3.426162 5.380442 7.020256 42 H 5.078944 2.872484 3.903502 6.380761 5.604761 43 H 4.946234 5.441170 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010262 7.272323 6.979277 45 H 6.352380 6.867424 8.598842 6.902565 4.858210 46 H 4.552324 5.179583 6.189210 4.603474 3.702332 47 H 8.295287 8.715252 10.415147 8.644073 6.871674 48 H 7.033793 7.480620 8.555439 6.964837 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720221 4.288951 6.806562 4.478977 4.968642 22 C 6.648110 7.285492 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154904 25 C 4.861517 4.328650 7.237747 5.529105 5.053339 26 C 9.117624 9.145223 2.510048 10.482710 10.510234 27 C 8.097911 7.561339 2.478921 9.399750 8.933397 28 C 10.310574 10.136684 3.778513 11.668280 11.514815 29 C 9.417324 8.728028 3.758380 10.701999 10.089636 30 C 10.450988 9.955824 4.270741 11.773991 11.330044 31 C 11.795444 11.172362 5.699778 13.103939 12.536800 32 H 2.737325 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602846 5.466096 5.744433 34 H 2.891723 4.130451 4.755226 4.170795 5.125250 35 H 4.566250 3.837879 4.079911 5.586693 4.992767 36 H 3.377547 2.988432 5.339509 4.157673 3.834867 37 H 4.549278 4.619435 4.296256 5.509134 5.565854 38 H 4.019691 2.911170 4.912677 5.076487 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644274 4.777225 7.078293 4.330014 5.335728 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879502 7.945256 6.311827 5.509612 45 H 9.243679 9.539407 2.743477 10.610970 10.878285 46 H 7.330818 6.597801 2.663345 8.588023 7.958770 47 H 11.244285 11.168500 4.655468 12.610671 12.545283 48 H 9.755249 8.808426 4.626447 10.985228 10.136969 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794537 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590021 7.924482 0.000000 26 C 8.852644 3.030027 11.093491 1.402126 9.055862 27 C 7.936022 3.772586 9.744811 1.401826 7.709421 28 C 9.884004 4.412454 12.195322 2.423649 9.872921 29 C 9.069310 4.954923 10.977505 2.423791 8.649441 30 C 9.987136 5.218167 12.148552 2.801346 9.692492 31 C 11.210924 6.623673 13.417955 4.230402 10.765316 32 H 4.929357 4.213961 4.829996 5.685374 6.023660 33 H 3.208294 3.810974 6.127739 4.619756 3.868347 34 H 2.646651 4.575540 5.115136 6.014862 4.133100 35 H 6.382243 4.856901 5.738620 4.878539 6.504966 36 H 6.127433 5.779511 4.325405 6.384901 6.556326 37 H 6.989404 4.637622 5.936476 5.353092 7.577071 38 H 3.679609 5.651649 5.129468 5.596204 3.147044 39 H 4.684175 7.266562 3.374083 7.406546 4.284263 40 H 4.983929 8.500547 2.161516 9.970623 6.271239 41 H 5.760230 9.423686 2.143443 9.829093 5.527623 42 H 1.081255 6.924633 5.119666 8.182867 3.146343 43 H 7.595600 1.080581 9.809716 2.947931 8.457569 44 H 3.131922 8.474921 6.178976 8.491061 1.081304 45 H 9.020362 2.734648 11.339599 2.163448 9.450639 46 H 7.315582 4.032618 8.835646 2.144818 6.981921 47 H 10.746657 5.075065 13.187787 3.407519 10.795587 48 H 9.384205 5.896527 11.128779 3.407726 8.735316 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133307 8.072621 7.511676 8.386584 33 H 5.709784 4.911548 6.804980 6.148340 6.998987 34 H 7.048183 6.464144 8.264042 7.770538 8.588508 35 H 6.211548 4.667543 7.149900 5.852183 7.001061 36 H 7.676282 6.349152 8.732407 7.586827 8.698700 37 H 6.506683 5.546916 7.603057 6.796115 7.734587 38 H 6.924823 5.236877 7.774037 6.310373 7.511398 39 H 8.794847 7.002193 9.678303 8.076349 9.363718 40 H 11.139584 10.224109 12.374202 11.553799 12.569800 41 H 11.209325 9.477705 12.141182 10.556059 11.849047 42 H 9.172757 8.486658 10.285299 9.676576 10.519782 43 H 2.924135 4.318463 4.259328 5.319251 5.300016 44 H 9.621330 8.125474 10.326270 8.943045 10.019317 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314888 3.267285 0.000000 34 H 9.949092 2.606439 1.780764 0.000000 35 H 8.242558 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501384 4.709217 4.529978 1.776824 37 H 9.043369 2.479274 4.850793 4.872646 1.774743 38 H 8.676864 4.031684 2.579977 3.457965 3.467100 39 H 10.511519 4.295907 4.523060 4.587543 3.519185 40 H 13.926518 4.492674 6.144101 4.649958 6.461707 41 H 12.992838 5.783567 6.598873 6.127114 5.550928 42 H 11.790331 4.886866 3.595791 2.547121 6.814284 43 H 6.634985 5.148146 4.651363 5.356387 5.914035 44 H 10.994497 6.956057 4.761085 5.185180 7.101980 45 H 4.581164 6.839930 5.913914 7.067289 6.678350 46 H 4.599324 5.561078 4.423986 5.957793 3.807837 47 H 2.672071 8.952573 7.694251 9.104413 8.170276 48 H 2.674057 8.040053 6.640304 8.296619 6.069036 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126646 4.676647 2.427350 0.000000 40 H 4.968826 6.162081 6.053185 4.949699 0.000000 41 H 4.497181 6.266447 4.782465 2.502806 4.297323 42 H 6.391010 7.161936 4.508360 5.347400 4.613574 43 H 6.816736 5.600450 6.645073 8.327410 9.339358 44 H 7.239611 8.323976 3.672051 4.670917 7.088258 45 H 7.989369 6.720037 7.451837 9.301082 11.178766 46 H 5.514463 4.931999 4.326717 5.982555 9.464897 47 H 9.719764 8.518008 8.804447 10.736532 13.278716 48 H 7.830871 7.208531 6.397947 8.050635 11.895029 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468836 7.588593 0.000000 44 H 5.794838 4.163030 9.281443 0.000000 45 H 11.648708 9.217533 2.264317 10.098796 0.000000 46 H 8.457010 7.930462 4.785615 7.373314 4.294283 47 H 13.193133 11.100834 4.711446 11.255871 2.455790 48 H 10.499103 10.081516 6.340752 8.909007 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981356803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3264 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2146 1062. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000001348 -0.000001027 2 9 0.000000128 -0.000001150 -0.000000338 3 9 -0.000000082 0.000000353 -0.000000133 4 8 -0.000000035 0.000000565 0.000000198 5 7 -0.000000149 -0.000000599 0.000001429 6 7 0.000000069 0.000000020 -0.000000556 7 7 -0.000000181 0.000000214 0.000001666 8 7 -0.000000035 -0.000000604 0.000002210 9 7 -0.000000209 0.000001368 0.000000098 10 6 -0.000000003 -0.000000104 0.000000109 11 6 0.000000062 -0.000000100 -0.000000727 12 6 0.000000047 -0.000000664 0.000000535 13 6 -0.000000040 0.000000083 -0.000000181 14 6 0.000000100 0.000000393 -0.000001306 15 6 0.000000158 -0.000000543 -0.000000670 16 6 0.000000054 -0.000000518 -0.000000092 17 6 -0.000000056 0.000000770 0.000000170 18 6 0.000000041 -0.000000467 -0.000000649 19 6 0.000000070 -0.000000412 -0.000000213 20 6 -0.000000175 0.000000845 0.000000090 21 6 -0.000000017 -0.000000994 0.000001627 22 6 0.000000243 -0.000001181 -0.000000770 23 6 0.000000089 0.000000301 -0.000000120 24 6 0.000000093 -0.000000050 -0.000000474 25 6 -0.000000403 0.000000135 0.000002204 26 6 0.000000207 -0.000000358 -0.000000613 27 6 -0.000000027 0.000000703 -0.000000338 28 6 -0.000000032 -0.000000016 -0.000000459 29 6 -0.000000013 0.000001011 -0.000000046 30 6 -0.000000045 0.000000705 -0.000000228 31 6 -0.000000164 0.000001078 -0.000000039 32 1 0.000000229 -0.000000634 -0.000000948 33 1 0.000000018 -0.000000648 0.000000646 34 1 0.000000061 -0.000001176 0.000000372 35 1 0.000000013 0.000000912 -0.000001085 36 1 0.000000067 0.000000639 -0.000001300 37 1 0.000000148 0.000000301 -0.000001824 38 1 -0.000000181 0.000000699 0.000000780 39 1 -0.000000147 0.000001209 0.000000244 40 1 0.000000136 -0.000000880 -0.000000352 41 1 -0.000000170 0.000001391 0.000000177 42 1 -0.000000008 -0.000001416 0.000001497 43 1 0.000000281 -0.000001569 -0.000000857 44 1 -0.000000322 0.000000446 0.000002657 45 1 0.000000181 -0.000000937 -0.000000730 46 1 -0.000000075 0.000000917 -0.000000198 47 1 0.000000070 -0.000000281 -0.000000497 48 1 -0.000000199 0.000001588 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002657 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000039 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= -1.73D-11 DEPred=-1.16D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00124 0.00226 0.00292 0.00360 0.00548 Eigenvalues --- 0.00664 0.00972 0.01243 0.01387 0.01502 Eigenvalues --- 0.01803 0.01877 0.01995 0.02059 0.02074 Eigenvalues --- 0.02136 0.02142 0.02171 0.02176 0.02182 Eigenvalues --- 0.02190 0.02207 0.02212 0.02227 0.02239 Eigenvalues --- 0.02249 0.02270 0.02277 0.02298 0.02448 Eigenvalues --- 0.02458 0.02518 0.02559 0.02903 0.03932 Eigenvalues --- 0.04876 0.04922 0.05405 0.05552 0.05631 Eigenvalues --- 0.05704 0.05857 0.06099 0.06574 0.06595 Eigenvalues --- 0.07014 0.08160 0.08390 0.09298 0.12699 Eigenvalues --- 0.14651 0.15267 0.15553 0.15969 0.15998 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16029 0.16104 0.16204 0.17004 0.17158 Eigenvalues --- 0.17866 0.18882 0.20050 0.22041 0.22180 Eigenvalues --- 0.22712 0.22972 0.23275 0.23958 0.24171 Eigenvalues --- 0.24367 0.24679 0.24765 0.24978 0.25043 Eigenvalues --- 0.25087 0.25676 0.25854 0.26770 0.27276 Eigenvalues --- 0.28203 0.28930 0.29661 0.30949 0.31883 Eigenvalues --- 0.32376 0.33288 0.33725 0.34460 0.34513 Eigenvalues --- 0.34535 0.34614 0.34802 0.35217 0.35374 Eigenvalues --- 0.35403 0.35416 0.35447 0.35487 0.35544 Eigenvalues --- 0.35612 0.35652 0.35834 0.36035 0.36042 Eigenvalues --- 0.36336 0.41243 0.41777 0.42461 0.42984 Eigenvalues --- 0.43092 0.44762 0.45067 0.45552 0.46508 Eigenvalues --- 0.46764 0.47170 0.47563 0.47647 0.47781 Eigenvalues --- 0.48828 0.49379 0.50298 0.51301 0.52295 Eigenvalues --- 0.53548 0.54181 0.56178 0.56848 0.62480 Eigenvalues --- 0.64246 0.67944 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.35678638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47480 0.52520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 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3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.150251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721251 2.571823 2 9 0 -3.563304 -1.081504 1.750259 3 9 0 -7.003147 -1.086613 -1.416456 4 8 0 -0.861109 0.263010 -1.266420 5 7 0 -2.108790 2.032588 0.713266 6 7 0 1.543380 -1.030781 0.240100 7 7 0 -1.804676 2.730434 -0.400533 8 7 0 -3.487967 3.731866 0.714496 9 7 0 8.626442 0.976615 -1.667280 10 6 0 -1.548772 -0.219161 -0.143083 11 6 0 -0.888389 -1.573942 0.260459 12 6 0 -1.411875 0.799742 1.011141 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801921 -2.522866 -0.935996 15 6 0 0.473208 -1.397044 0.874664 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506024 -0.265232 -1.770078 18 6 0 2.642917 -0.977244 1.065332 19 6 0 -5.298926 -1.091088 0.190669 20 6 0 -4.839358 -0.472340 -2.107388 21 6 0 -3.115105 2.640405 1.360349 22 6 0 2.394473 -1.319065 2.371415 23 6 0 -5.715842 -0.882088 -1.115284 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661445 3.737620 -0.355485 26 6 0 5.118846 -0.609067 1.251254 27 6 0 3.995103 -0.122702 -0.828447 28 6 0 6.325095 -0.212483 0.699459 29 6 0 5.196982 0.275506 -1.390841 30 6 0 6.371535 0.234051 -0.628600 31 6 0 7.614822 0.643488 -1.202015 32 1 0 -1.536542 -2.017188 1.023379 33 1 0 -0.351218 1.024852 1.150453 34 1 0 -1.821699 0.405576 1.941213 35 1 0 -0.139623 -2.106768 -1.696431 36 1 0 -1.790439 -2.680092 -1.375167 37 1 0 -0.406720 -3.491409 -0.618867 38 1 0 -1.041923 1.220487 -1.327639 39 1 0 -2.795740 0.047124 -2.527376 40 1 0 -5.987951 -1.412734 0.962341 41 1 0 -5.199577 -0.321588 -3.118695 42 1 0 -3.531528 2.262182 2.283741 43 1 0 3.077078 -1.351393 3.208470 44 1 0 -2.680759 4.500102 -1.121949 45 1 0 5.103980 -0.961204 2.277596 46 1 0 3.079653 -0.093549 -1.408885 47 1 0 7.235633 -0.248709 1.287998 48 1 0 5.233713 0.620610 -2.418724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067107 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325540 8.705769 3.118504 4.790247 7 N 5.927956 4.716943 6.528863 2.779975 1.349082 8 N 7.147256 4.924126 6.333655 4.780939 2.188533 9 N 9.349039 12.825963 15.767177 9.522790 11.046596 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665051 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915701 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387881 5.635757 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947526 3.769021 6.059553 4.199098 1.341949 22 C 1.711967 5.994779 10.134953 5.131824 5.853410 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620262 11.117791 5.178964 6.584039 25 C 7.067918 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709301 12.421249 6.546683 7.714045 27 C 4.969549 8.043541 11.056057 4.891154 6.654297 28 C 6.078417 9.981975 13.523433 7.465407 8.727597 29 C 6.287438 9.404818 12.275959 6.059381 7.803134 30 C 6.763993 10.300033 13.462800 7.260770 8.772186 31 C 8.189153 11.689398 14.721557 8.484710 10.007323 32 H 2.771179 2.347684 6.058262 3.301317 4.101747 33 H 3.279887 3.887673 7.436093 2.584892 2.072613 34 H 3.390625 2.298056 6.352006 3.351413 2.058505 35 H 4.375478 4.965121 6.944571 2.514220 5.178661 36 H 4.786861 3.932787 5.450982 3.088257 5.164518 37 H 3.825538 4.624329 7.066261 3.836855 5.931793 38 H 5.200375 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849642 3.386126 6.079311 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175780 6.676121 44 H 8.004255 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684144 12.658763 7.045639 7.964544 46 H 4.894649 7.421935 10.131589 3.959424 5.995325 47 H 6.780631 10.840861 14.517541 8.505535 9.636019 48 H 7.110597 9.882567 12.395963 6.213094 8.106503 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653109 12.650027 0.000000 10 C 3.219776 2.971847 4.484031 10.357993 0.000000 11 C 2.491774 4.450185 5.925838 10.037606 1.560251 12 C 3.560738 2.423776 3.604928 10.391007 1.545683 13 C 4.661746 3.413566 4.376849 11.802351 1.533383 14 C 3.018270 5.374886 7.004330 10.083410 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289725 4.634797 12.902587 2.575382 17 C 5.488475 3.707325 4.706403 12.196290 2.545599 18 C 1.375811 5.972999 7.738640 6.862019 4.427777 19 C 6.842750 5.211846 5.178306 14.200114 3.864622 20 C 6.823628 4.730794 5.240671 13.550680 3.840644 21 C 6.036062 2.196824 1.321908 12.239226 3.590379 22 C 2.313000 6.458714 7.928454 7.772942 4.804339 23 C 7.386168 5.372002 5.440597 14.472753 4.330026 24 C 2.450739 6.681796 8.582092 5.392648 5.533336 25 C 6.385369 1.323068 1.352047 11.694458 4.115735 26 C 3.739550 7.862303 9.654483 4.830679 6.823000 27 C 2.824420 6.477726 8.557728 4.833367 5.586911 28 C 4.872928 8.715728 10.576120 3.508789 7.918820 29 C 4.208939 7.485358 9.581608 3.511291 6.877993 30 C 5.066115 8.551863 10.547436 2.591305 7.948106 31 C 6.461059 9.681149 11.682595 1.162248 9.264823 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940046 2.725272 4.166195 9.409586 2.157530 34 H 4.034931 3.299853 3.917332 11.068467 2.192961 35 H 2.782157 5.277336 7.149379 9.292577 2.821640 36 H 4.055078 5.497627 6.954243 11.043923 2.762719 37 H 3.255058 6.380696 7.965403 10.132148 3.498323 38 H 3.769590 1.929055 4.057151 9.677402 1.932008 39 H 5.258209 3.564523 4.956434 11.492169 2.703829 40 H 7.575517 6.043431 5.725229 15.040092 4.727884 41 H 7.566501 5.313059 5.835534 13.962476 4.710960 42 H 6.385512 3.225927 2.150441 12.848326 3.997231 43 H 3.356522 7.315581 8.669443 7.745192 5.823516 44 H 7.091488 2.102306 2.148093 11.856017 4.950860 45 H 4.102939 8.278290 9.914118 5.632489 7.118246 46 H 2.440838 5.731345 7.891526 5.654987 4.800036 47 H 5.840503 9.667141 11.452925 3.488472 8.900260 48 H 4.838905 7.619932 9.775720 3.493138 7.203184 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543756 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164376 6.685261 8.328177 6.595617 4.727016 27 C 5.209637 5.785361 7.039579 5.365053 4.114400 28 C 7.353955 7.809127 9.428933 7.668569 5.973146 29 C 6.571072 7.051336 8.307923 6.635104 5.499453 30 C 7.534306 7.974348 9.425680 7.691135 6.301630 31 C 8.908447 9.295361 10.723863 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903507 6.380764 5.604761 43 H 4.946233 5.441170 7.184538 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352383 6.867402 8.598836 6.902581 4.858212 46 H 4.552322 5.179606 6.189218 4.603457 3.702331 47 H 8.295288 8.715233 10.415141 8.644085 6.871675 48 H 7.033791 7.480636 8.555445 6.964826 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154905 25 C 4.861519 4.328650 7.237743 5.529106 5.053339 26 C 9.117620 9.145220 2.510049 10.482707 10.510232 27 C 8.097915 7.561343 2.478921 9.399753 8.933400 28 C 10.310571 10.136681 3.778513 11.668277 11.514814 29 C 9.417328 8.728031 3.758380 10.702002 10.089639 30 C 10.450988 9.955824 4.270742 11.773991 11.330045 31 C 11.795444 11.172363 5.699779 13.103939 12.536800 32 H 2.737325 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891721 4.130450 4.755224 4.170793 5.125248 35 H 4.566251 3.837882 4.079913 5.586695 4.992769 36 H 3.377547 2.988433 5.339510 4.157674 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565856 38 H 4.019691 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644279 4.777229 7.078289 4.330019 5.335732 43 H 7.566084 8.324838 2.218450 8.906870 9.576066 44 H 5.749555 4.879503 7.945253 6.311828 5.509612 45 H 9.243673 9.539403 2.743478 10.610965 10.878283 46 H 7.330826 6.597809 2.663345 8.588029 7.958776 47 H 11.244279 11.168496 4.655468 12.610666 12.545280 48 H 9.755254 8.808432 4.626447 10.985233 10.136974 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794531 2.538645 9.791054 0.000000 25 C 2.086570 7.652997 5.590021 7.924477 0.000000 26 C 8.852621 3.030027 11.093489 1.402127 9.055839 27 C 7.936035 3.772587 9.744814 1.401826 7.709437 28 C 9.883983 4.412454 12.195321 2.423649 9.872899 29 C 9.069321 4.954925 10.977508 2.423791 8.649455 30 C 9.987131 5.218168 12.148552 2.801346 9.692488 31 C 11.210919 6.623674 13.417955 4.230402 10.765312 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810972 6.127738 4.619752 3.868348 34 H 2.646651 4.575540 5.115135 6.014860 4.133100 35 H 6.382244 4.856901 5.738623 4.878541 6.504967 36 H 6.127436 5.779512 4.325407 6.384903 6.556327 37 H 6.989405 4.637623 5.936477 5.353096 7.577072 38 H 3.679610 5.651650 5.129467 5.596203 3.147045 39 H 4.684176 7.266563 3.374083 7.406546 4.284263 40 H 4.983933 8.500547 2.161516 9.970623 6.271240 41 H 5.760231 9.423687 2.143443 9.829094 5.527623 42 H 1.081255 6.924631 5.119671 8.182862 3.146343 43 H 7.595599 1.080581 9.809717 2.947931 8.457569 44 H 3.131922 8.474920 6.178976 8.491056 1.081304 45 H 9.020326 2.734647 11.339596 2.163448 9.450603 46 H 7.315613 4.032620 8.835651 2.144818 6.981957 47 H 10.746627 5.075064 13.187784 3.407519 10.795555 48 H 9.384228 5.896528 11.128784 3.407726 8.735344 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511674 8.386584 33 H 5.709767 4.911561 6.804965 6.148350 6.998985 34 H 7.048170 6.464154 8.264031 7.770546 8.588506 35 H 6.211558 4.667535 7.149909 5.852176 7.001063 36 H 7.676291 6.349145 8.732414 7.586821 8.698701 37 H 6.506699 5.546906 7.603071 6.796107 7.734590 38 H 6.924813 5.236887 7.774027 6.310382 7.511396 39 H 8.794845 7.002197 9.678301 8.076353 9.363719 40 H 11.139581 10.224112 12.374200 11.553802 12.569800 41 H 11.209324 9.477708 12.141181 10.556062 11.849048 42 H 9.172735 8.486670 10.285278 9.676586 10.519777 43 H 2.924133 4.318466 4.259327 5.319253 5.300017 44 H 9.621306 8.125491 10.326248 8.943060 10.019312 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314886 3.267285 0.000000 34 H 9.949091 2.606438 1.780764 0.000000 35 H 8.242559 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043372 2.479274 4.850792 4.872645 1.774743 38 H 8.676863 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587541 3.519187 40 H 13.926518 4.492675 6.144100 4.649956 6.461709 41 H 12.992839 5.783569 6.598872 6.127112 5.550931 42 H 11.790326 4.886869 3.595790 2.547121 6.814287 43 H 6.634986 5.148145 4.651364 5.356388 5.914035 44 H 10.994493 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913886 7.067268 6.678367 46 H 4.599323 5.561075 4.424014 5.957813 3.807818 47 H 2.672071 8.952575 7.694230 9.104397 8.170288 48 H 2.674057 8.040050 6.640323 8.296634 6.069023 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508362 5.347403 4.613579 43 H 6.816736 5.600449 6.645075 8.327411 9.339358 44 H 7.239612 8.323977 3.672052 4.670917 7.088259 45 H 7.989384 6.720064 7.451820 9.301078 11.178761 46 H 5.514448 4.931975 4.326741 5.982563 9.464904 47 H 9.719776 8.518028 8.804432 10.736528 13.278711 48 H 7.830859 7.208514 6.397963 8.050641 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468837 7.588592 0.000000 44 H 5.794837 4.163030 9.281444 0.000000 45 H 11.648706 9.217497 2.264311 10.098759 0.000000 46 H 8.457015 7.930490 4.785619 7.373352 4.294283 47 H 13.193131 11.100803 4.711444 11.255838 2.455789 48 H 10.499107 10.081537 6.340755 8.909038 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980309486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 864. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1624 722. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2766 1512. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000001357 -0.000000930 2 9 0.000000160 -0.000001160 -0.000000332 3 9 -0.000000034 0.000000359 -0.000000130 4 8 -0.000000107 0.000000676 0.000000255 5 7 -0.000000015 -0.000000414 0.000001106 6 7 0.000000124 -0.000000042 -0.000000601 7 7 -0.000000286 0.000000080 0.000001808 8 7 -0.000000299 -0.000000456 0.000002290 9 7 -0.000000095 0.000001412 0.000000043 10 6 -0.000000007 0.000000010 0.000000029 11 6 0.000000088 -0.000000198 -0.000000762 12 6 -0.000000009 -0.000000580 0.000000599 13 6 -0.000000021 0.000000052 -0.000000006 14 6 0.000000079 0.000000451 -0.000001266 15 6 0.000000059 -0.000000474 -0.000000711 16 6 0.000000092 -0.000000485 -0.000000224 17 6 -0.000000068 0.000000754 0.000000139 18 6 0.000000183 -0.000000430 -0.000000587 19 6 0.000000075 -0.000000415 -0.000000225 20 6 -0.000000097 0.000000862 0.000000066 21 6 0.000000016 -0.000001099 0.000001723 22 6 0.000000203 -0.000001146 -0.000000864 23 6 -0.000000027 0.000000264 -0.000000068 24 6 0.000000030 -0.000000051 -0.000000526 25 6 -0.000000076 -0.000000081 0.000002137 26 6 0.000000067 -0.000000400 -0.000000608 27 6 -0.000000011 0.000000671 -0.000000205 28 6 0.000000077 -0.000000009 -0.000000501 29 6 -0.000000083 0.000001047 -0.000000072 30 6 -0.000000013 0.000000713 -0.000000226 31 6 -0.000000293 0.000001020 0.000000038 32 1 0.000000177 -0.000000652 -0.000000954 33 1 -0.000000026 -0.000000669 0.000000626 34 1 0.000000095 -0.000001163 0.000000376 35 1 0.000000018 0.000000907 -0.000001088 36 1 0.000000070 0.000000635 -0.000001300 37 1 0.000000162 0.000000300 -0.000001822 38 1 -0.000000143 0.000000613 0.000000767 39 1 -0.000000166 0.000001203 0.000000244 40 1 0.000000132 -0.000000872 -0.000000363 41 1 -0.000000171 0.000001388 0.000000182 42 1 -0.000000031 -0.000001451 0.000001528 43 1 0.000000250 -0.000001575 -0.000000875 44 1 -0.000000350 0.000000477 0.000002652 45 1 0.000000192 -0.000000961 -0.000000769 46 1 -0.000000070 0.000000943 -0.000000176 47 1 0.000000072 -0.000000304 -0.000000516 48 1 -0.000000186 0.000001605 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002652 RMS 0.000000729 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 0.000000027 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= 2.00D-11 DEPred=-1.15D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00129 0.00267 0.00301 0.00365 0.00542 Eigenvalues --- 0.00647 0.00974 0.01231 0.01392 0.01499 Eigenvalues --- 0.01803 0.01874 0.01994 0.02057 0.02073 Eigenvalues --- 0.02136 0.02143 0.02171 0.02172 0.02182 Eigenvalues --- 0.02187 0.02208 0.02212 0.02222 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02298 0.02448 Eigenvalues --- 0.02461 0.02516 0.02559 0.02905 0.03929 Eigenvalues --- 0.04865 0.04914 0.05430 0.05549 0.05630 Eigenvalues --- 0.05704 0.05857 0.06069 0.06572 0.06576 Eigenvalues --- 0.07024 0.08109 0.08388 0.09300 0.12678 Eigenvalues --- 0.14608 0.15274 0.15478 0.15966 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16030 0.16101 0.16196 0.17004 0.17160 Eigenvalues --- 0.17752 0.18867 0.20234 0.22041 0.22188 Eigenvalues --- 0.22707 0.22972 0.23240 0.23903 0.24167 Eigenvalues --- 0.24295 0.24681 0.24772 0.24980 0.25040 Eigenvalues --- 0.25092 0.25672 0.25849 0.26729 0.27270 Eigenvalues --- 0.28200 0.28932 0.29661 0.30917 0.31892 Eigenvalues --- 0.32405 0.33283 0.33696 0.34459 0.34515 Eigenvalues --- 0.34535 0.34620 0.34801 0.35224 0.35356 Eigenvalues --- 0.35403 0.35414 0.35431 0.35485 0.35546 Eigenvalues --- 0.35614 0.35650 0.35833 0.36027 0.36040 Eigenvalues --- 0.36336 0.41186 0.41771 0.42450 0.42951 Eigenvalues --- 0.43082 0.44784 0.45050 0.45550 0.46488 Eigenvalues --- 0.46765 0.47164 0.47571 0.47645 0.47773 Eigenvalues --- 0.48834 0.49371 0.50193 0.51281 0.52097 Eigenvalues --- 0.53522 0.54082 0.56005 0.56812 0.62433 Eigenvalues --- 0.64190 0.67789 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.65710944D-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= 1.28671573D-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 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 -0.00000 -0.00000 -0.71618 D7 1.40695 0.00000 0.00000 -0.00000 -0.00000 1.40695 D8 3.10188 -0.00000 0.00000 -0.00000 -0.00000 3.10188 D9 0.00170 -0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 0.00000 0.00000 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-0.00000 -0.00820 D29 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D30 -0.90733 0.00000 0.00000 -0.00000 -0.00000 -0.90733 D31 1.25610 -0.00000 0.00000 -0.00000 -0.00000 1.25610 D32 -2.97754 0.00000 0.00000 -0.00000 -0.00000 -2.97754 D33 -2.97794 0.00000 0.00000 -0.00000 -0.00000 -2.97794 D34 -0.81451 -0.00000 0.00000 -0.00000 -0.00000 -0.81451 D35 1.23503 0.00000 0.00000 -0.00000 -0.00000 1.23503 D36 1.18914 -0.00000 0.00000 -0.00000 -0.00000 1.18914 D37 -2.93061 -0.00000 0.00000 -0.00000 -0.00000 -2.93061 D38 -0.88107 -0.00000 0.00000 -0.00000 -0.00000 -0.88107 D39 1.17210 -0.00000 0.00000 0.00000 0.00000 1.17210 D40 -0.91222 -0.00000 0.00000 0.00000 0.00000 -0.91222 D41 -3.01295 -0.00000 0.00000 0.00000 0.00000 -3.01295 D42 -3.05994 0.00000 0.00000 0.00000 0.00000 -3.05994 D43 1.13893 0.00000 0.00000 0.00000 0.00000 1.13893 D44 -0.96180 0.00000 0.00000 0.00000 0.00000 -0.96180 D45 -0.95516 -0.00000 0.00000 0.00000 0.00000 -0.95516 D46 -3.03947 -0.00000 0.00000 0.00000 0.00000 -3.03947 D47 1.14298 -0.00000 0.00000 0.00000 0.00000 1.14298 D48 -3.08548 -0.00000 0.00000 0.00000 0.00000 -3.08548 D49 0.06267 -0.00000 0.00000 0.00000 0.00000 0.06268 D50 1.13784 0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.97456 -0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 0.00000 0.00000 2.17360 D54 1.12464 0.00000 0.00000 -0.00000 -0.00000 1.12464 D55 -0.97655 0.00000 0.00000 -0.00000 -0.00000 -0.97655 D56 -3.06771 0.00000 0.00000 -0.00000 -0.00000 -3.06771 D57 -1.06628 -0.00000 0.00000 -0.00000 -0.00000 -1.06628 D58 3.11571 -0.00000 0.00000 -0.00000 -0.00000 3.11571 D59 1.02455 -0.00000 0.00000 -0.00000 -0.00000 1.02455 D60 -3.11777 0.00000 0.00000 -0.00000 -0.00000 -3.11777 D61 1.06422 0.00000 0.00000 -0.00000 -0.00000 1.06422 D62 -1.02694 0.00000 0.00000 -0.00000 -0.00000 -1.02694 D63 1.93052 0.00000 0.00000 -0.00000 -0.00000 1.93052 D64 -1.23582 0.00000 0.00000 -0.00000 -0.00000 -1.23582 D65 -2.17802 0.00000 0.00000 -0.00000 -0.00000 -2.17802 D66 0.93883 -0.00000 0.00000 -0.00000 -0.00000 0.93883 D67 -0.10803 0.00000 0.00000 -0.00000 -0.00000 -0.10803 D68 3.00882 -0.00000 0.00000 -0.00000 -0.00000 3.00882 D69 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D70 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D71 3.13635 0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 -0.00000 0.00000 0.00000 0.00000 -3.13455 D87 3.13829 0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03795 0.00000 0.00000 0.00003 0.00003 -3.03792 D90 0.10441 0.00000 0.00000 0.00003 0.00003 0.10444 D91 0.10928 0.00000 0.00000 0.00003 0.00003 0.10931 D92 -3.03154 0.00000 0.00000 0.00003 0.00003 -3.03151 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 -0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000017 0.000004 NO Predicted change in Energy=-3.408959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721239 2.571829 2 9 0 -3.563305 -1.081500 1.750260 3 9 0 -7.003144 -1.086624 -1.416460 4 8 0 -0.861108 0.263011 -1.266418 5 7 0 -2.108794 2.032592 0.713263 6 7 0 1.543381 -1.030779 0.240103 7 7 0 -1.804678 2.730436 -0.400537 8 7 0 -3.487977 3.731864 0.714485 9 7 0 8.626443 0.976609 -1.667283 10 6 0 -1.548772 -0.219158 -0.143081 11 6 0 -0.888389 -1.573938 0.260465 12 6 0 -1.411878 0.799747 1.011142 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801919 -2.522864 -0.935989 15 6 0 0.473208 -1.397038 0.874669 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506022 -0.265237 -1.770078 18 6 0 2.642918 -0.977241 1.065335 19 6 0 -5.298925 -1.091091 0.190669 20 6 0 -4.839355 -0.472348 -2.107390 21 6 0 -3.115113 2.640405 1.360341 22 6 0 2.394475 -1.319056 2.371418 23 6 0 -5.715840 -0.882095 -1.115285 24 6 0 3.936046 -0.568144 0.499412 25 6 0 -2.661452 3.737619 -0.355494 26 6 0 5.118853 -0.609099 1.251244 27 6 0 3.995099 -0.122672 -0.828437 28 6 0 6.325103 -0.212517 0.699447 29 6 0 5.196977 0.275534 -1.390832 30 6 0 6.371536 0.234048 -0.628601 31 6 0 7.614823 0.643484 -1.202017 32 1 0 -1.536542 -2.017183 1.023385 33 1 0 -0.351220 1.024859 1.150453 34 1 0 -1.821701 0.405583 1.941214 35 1 0 -0.139622 -2.106768 -1.696424 36 1 0 -1.790437 -2.680093 -1.375158 37 1 0 -0.406717 -3.491407 -0.618858 38 1 0 -1.041923 1.220488 -1.327639 39 1 0 -2.795737 0.047119 -2.527377 40 1 0 -5.987950 -1.412735 0.962340 41 1 0 -5.199573 -0.321600 -3.118698 42 1 0 -3.531539 2.262182 2.283732 43 1 0 3.077080 -1.351379 3.208474 44 1 0 -2.680765 4.500100 -1.121959 45 1 0 5.103991 -0.961264 2.277576 46 1 0 3.079644 -0.093495 -1.408867 47 1 0 7.235645 -0.248769 1.287977 48 1 0 5.233704 0.620662 -2.418706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735255 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067107 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325541 8.705768 3.118504 4.790250 7 N 5.927955 4.716943 6.528866 2.779975 1.349082 8 N 7.147256 4.924122 6.333652 4.780937 2.188533 9 N 9.349038 12.825965 15.767175 9.522790 11.046601 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834250 12 C 3.665051 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915701 4.113237 6.383481 2.806028 5.017981 15 C 1.748712 4.142423 7.825693 3.020003 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244774 9.960812 4.387881 5.635762 19 C 6.524279 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769017 6.059550 4.199096 1.341949 22 C 1.711967 5.994782 10.134953 5.131823 5.853413 23 C 7.483952 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620264 11.117791 5.178964 6.584045 25 C 7.067917 5.335864 6.576417 4.017950 2.086813 26 C 4.704571 8.709308 12.421251 6.546688 7.714067 27 C 4.969549 8.043538 11.056053 4.891148 6.654285 28 C 6.078417 9.981981 13.523435 7.465412 8.727618 29 C 6.287437 9.404815 12.275955 6.059375 7.803124 30 C 6.763992 10.300035 13.462799 7.260771 8.772192 31 C 8.189152 11.689399 14.721556 8.484710 10.007329 32 H 2.771180 2.347684 6.058261 3.301317 4.101746 33 H 3.279887 3.887673 7.436093 2.584891 2.072613 34 H 3.390625 2.298056 6.352008 3.351413 2.058506 35 H 4.375479 4.965120 6.944566 2.514220 5.178660 36 H 4.786861 3.932786 5.450978 3.088258 5.164518 37 H 3.825539 4.624329 7.066258 3.836856 5.931793 38 H 5.200374 4.596736 6.392715 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849643 3.386120 6.079306 4.871494 2.131499 43 H 2.447902 6.803964 11.093737 6.175778 6.676123 44 H 8.004254 6.338988 7.069736 4.613560 3.127904 45 H 4.436944 8.684155 12.658765 7.045648 7.964579 46 H 4.894648 7.421928 10.131583 3.959408 5.995295 47 H 6.780631 10.840870 14.517544 8.505543 9.636049 48 H 7.110596 9.882561 12.395958 6.213085 8.106482 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653114 12.650037 0.000000 10 C 3.219777 2.971847 4.484029 10.357994 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391011 1.545683 13 C 4.661747 3.413567 4.376846 11.802351 1.533383 14 C 3.018268 5.374886 7.004327 10.083408 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512581 4.289725 4.634793 12.902588 2.575382 17 C 5.488474 3.707326 4.706399 12.196288 2.545599 18 C 1.375811 5.973003 7.738646 6.862018 4.427779 19 C 6.842750 5.211847 5.178302 14.200114 3.864622 20 C 6.823626 4.730796 5.240668 13.550678 3.840644 21 C 6.036066 2.196824 1.321908 12.239235 3.590377 22 C 2.313000 6.458715 7.928459 7.772941 4.804339 23 C 7.386167 5.372004 5.440593 14.472752 4.330026 24 C 2.450739 6.681800 8.582101 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694466 4.115733 26 C 3.739548 7.862325 9.654512 4.830679 6.823006 27 C 2.824422 6.477711 8.557715 4.833366 5.586907 28 C 4.872927 8.715749 10.576148 3.508789 7.918826 29 C 4.208940 7.485346 9.581598 3.511291 6.877989 30 C 5.066115 8.551868 10.547446 2.591305 7.948107 31 C 6.461059 9.681154 11.682605 1.162248 9.264824 32 H 3.327528 4.963802 6.079068 10.931090 2.143289 33 H 2.940050 2.725271 4.166197 9.409591 2.157530 34 H 4.034934 3.299853 3.917332 11.068471 2.192961 35 H 2.782155 5.277336 7.149377 9.292576 2.821639 36 H 4.055077 5.497628 6.954239 11.043921 2.762719 37 H 3.255055 6.380696 7.965401 10.132144 3.498323 38 H 3.769591 1.929056 4.057149 9.677404 1.932008 39 H 5.258208 3.564525 4.956431 11.492168 2.703829 40 H 7.575517 6.043432 5.725225 15.040092 4.727884 41 H 7.566499 5.313062 5.835531 13.962473 4.710959 42 H 6.385517 3.225927 2.150441 12.848336 3.997229 43 H 3.356522 7.315581 8.669447 7.745190 5.823517 44 H 7.091491 2.102306 2.148093 11.856025 4.950859 45 H 4.102936 8.278324 9.914163 5.632489 7.118256 46 H 2.440842 5.731311 7.891492 5.654987 4.800025 47 H 5.840501 9.667170 11.452965 3.488472 8.900269 48 H 4.838906 7.619907 9.775694 3.493137 7.203177 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834277 4.483824 17 C 3.561995 3.640716 1.396149 3.620050 4.910187 18 C 3.670693 4.427414 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852050 5.820566 20 C 4.736071 4.805316 2.440510 4.677358 6.162065 21 C 4.891699 2.531991 3.598992 6.106010 5.423364 22 C 3.911302 4.563770 6.183127 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183714 6.521457 24 C 4.933953 5.543761 7.031996 5.322558 3.580381 25 C 5.633453 3.472783 4.210949 6.556561 6.140366 26 C 6.164374 6.685278 8.328182 6.595606 4.727015 27 C 5.209638 5.785352 7.039574 5.365060 4.114400 28 C 7.353953 7.809142 9.428937 7.668559 5.973145 29 C 6.571073 7.051329 8.307919 6.635109 5.499453 30 C 7.534305 7.974353 9.425680 7.691132 6.301629 31 C 8.908446 9.295365 10.723863 8.996559 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230137 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736749 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461772 41 H 5.619021 5.714860 3.426162 5.380441 7.020256 42 H 5.078944 2.872485 3.903501 6.380760 5.604762 43 H 4.946234 5.441172 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010261 7.272322 6.979277 45 H 6.352380 6.867428 8.598843 6.902563 4.858210 46 H 4.552325 5.179584 6.189209 4.603475 3.702332 47 H 8.295286 8.715255 10.415147 8.644072 6.871673 48 H 7.033793 7.480621 8.555438 6.964838 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720220 4.288950 6.806565 4.478977 4.968642 22 C 6.648111 7.285492 1.372740 7.999752 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786316 1.469629 9.254917 9.154903 25 C 4.861517 4.328649 7.237748 5.529105 5.053338 26 C 9.117625 9.145222 2.510048 10.482711 10.510234 27 C 8.097912 7.561338 2.478921 9.399750 8.933396 28 C 10.310576 10.136684 3.778513 11.668281 11.514815 29 C 9.417325 8.728027 3.758380 10.701999 10.089635 30 C 10.450989 9.955823 4.270741 11.773991 11.330043 31 C 11.795444 11.172361 5.699778 13.103939 12.536799 32 H 2.737325 3.840782 4.307101 3.963154 4.805917 33 H 4.134278 4.488499 3.602848 5.466096 5.744433 34 H 2.891723 4.130451 4.755228 4.170795 5.125250 35 H 4.566249 3.837878 4.079911 5.586692 4.992765 36 H 3.377545 2.988432 5.339508 4.157671 3.834866 37 H 4.549277 4.619434 4.296255 5.509133 5.565853 38 H 4.019691 2.911170 4.912677 5.076487 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644273 4.777225 7.078296 4.330013 5.335727 43 H 7.566085 8.324837 2.218450 8.906871 9.576065 44 H 5.749553 4.879502 7.945258 6.311827 5.509611 45 H 9.243681 9.539407 2.743477 10.610971 10.878285 46 H 7.330818 6.597800 2.663345 8.588023 7.958769 47 H 11.244286 11.168500 4.655468 12.610672 12.545283 48 H 9.755248 8.808425 4.626447 10.985227 10.136967 21 22 23 24 25 21 C 0.000000 22 C 6.859677 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794539 2.538645 9.791053 0.000000 25 C 2.086570 7.653000 5.590021 7.924484 0.000000 26 C 8.852648 3.030027 11.093491 1.402126 9.055866 27 C 7.936023 3.772586 9.744811 1.401826 7.709422 28 C 9.884009 4.412454 12.195322 2.423649 9.872924 29 C 9.069312 4.954923 10.977505 2.423791 8.649443 30 C 9.987140 5.218167 12.148551 2.801345 9.692495 31 C 11.210928 6.623672 13.417954 4.230402 10.765319 32 H 4.929357 4.213961 4.829997 5.685374 6.023660 33 H 3.208294 3.810975 6.127739 4.619758 3.868348 34 H 2.646651 4.575543 5.115136 6.014865 4.133100 35 H 6.382242 4.856900 5.738619 4.878538 6.504966 36 H 6.127432 5.779511 4.325404 6.384901 6.556326 37 H 6.989403 4.637621 5.936475 5.353091 7.577071 38 H 3.679609 5.651650 5.129468 5.596205 3.147044 39 H 4.684174 7.266562 3.374083 7.406545 4.284262 40 H 4.983929 8.500548 2.161516 9.970624 6.271238 41 H 5.760229 9.423686 2.143443 9.829092 5.527623 42 H 1.081255 6.924637 5.119665 8.182871 3.146343 43 H 7.595604 1.080581 9.809717 2.947931 8.457571 44 H 3.131922 8.474923 6.178976 8.491062 1.081304 45 H 9.020367 2.734648 11.339600 2.163448 9.450644 46 H 7.315582 4.032618 8.835645 2.144818 6.981920 47 H 10.746663 5.075065 13.187787 3.407519 10.795592 48 H 9.384206 5.896526 11.128778 3.407725 8.735317 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133307 8.072621 7.511676 8.386584 33 H 5.709788 4.911550 6.804983 6.148342 6.998990 34 H 7.048186 6.464146 8.264046 7.770540 8.588510 35 H 6.211547 4.667543 7.149899 5.852183 7.001061 36 H 7.676281 6.349152 8.732406 7.586827 8.698699 37 H 6.506681 5.546916 7.603055 6.796115 7.734586 38 H 6.924824 5.236877 7.774038 6.310373 7.511398 39 H 8.794847 7.002191 9.678302 8.076348 9.363717 40 H 11.139586 10.224109 12.374203 11.553799 12.569801 41 H 11.209324 9.477703 12.141181 10.556057 11.849046 42 H 9.172762 8.486660 10.285304 9.676579 10.519786 43 H 2.924135 4.318463 4.259328 5.319251 5.300015 44 H 9.621333 8.125475 10.326274 8.943046 10.019319 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314891 3.267285 0.000000 34 H 9.949095 2.606438 1.780764 0.000000 35 H 8.242557 3.058884 4.237519 4.730086 0.000000 36 H 9.976726 2.501384 4.709217 4.529978 1.776824 37 H 9.043368 2.479274 4.850793 4.872646 1.774743 38 H 8.676864 4.031684 2.579977 3.457966 3.467100 39 H 10.511517 4.295908 4.523060 4.587543 3.519184 40 H 13.926518 4.492674 6.144101 4.649958 6.461706 41 H 12.992836 5.783567 6.598873 6.127114 5.550927 42 H 11.790336 4.886866 3.595792 2.547121 6.814284 43 H 6.634985 5.148146 4.651365 5.356390 5.914035 44 H 10.994500 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839930 5.913918 7.067293 6.678349 46 H 4.599323 5.561078 4.423987 5.957794 3.807838 47 H 2.672071 8.952572 7.694255 9.104417 8.170274 48 H 2.674057 8.040053 6.640305 8.296621 6.069037 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126646 4.676647 2.427350 0.000000 40 H 4.968824 6.162079 6.053185 4.949699 0.000000 41 H 4.497180 6.266446 4.782465 2.502806 4.297323 42 H 6.391009 7.161936 4.508360 5.347399 4.613573 43 H 6.816736 5.600448 6.645074 8.327410 9.339360 44 H 7.239610 8.323976 3.672051 4.670916 7.088258 45 H 7.989367 6.720034 7.451838 9.301082 11.178767 46 H 5.514464 4.932000 4.326716 5.982553 9.464897 47 H 9.719763 8.518005 8.804448 10.736531 13.278717 48 H 7.830871 7.208531 6.397947 8.050633 11.895029 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468836 7.588598 0.000000 44 H 5.794837 4.163030 9.281445 0.000000 45 H 11.648707 9.217539 2.264317 10.098800 0.000000 46 H 8.457008 7.930463 4.785615 7.373313 4.294283 47 H 13.193132 11.100840 4.711446 11.255876 2.455789 48 H 10.499101 10.081518 6.340752 8.909008 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980948665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2629 197. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2728 1897. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 -0.000001382 -0.000001000 2 9 0.000000137 -0.000001159 -0.000000323 3 9 -0.000000061 0.000000357 -0.000000127 4 8 -0.000000057 0.000000548 0.000000212 5 7 -0.000000171 -0.000000618 0.000001502 6 7 -0.000000016 -0.000000029 -0.000000562 7 7 -0.000000149 0.000000151 0.000001512 8 7 -0.000000023 -0.000000746 0.000002207 9 7 -0.000000250 0.000001359 0.000000118 10 6 0.000000015 -0.000000109 0.000000071 11 6 0.000000079 -0.000000114 -0.000000715 12 6 0.000000053 -0.000000694 0.000000518 13 6 -0.000000024 0.000000106 -0.000000153 14 6 0.000000101 0.000000409 -0.000001300 15 6 0.000000247 -0.000000480 -0.000000732 16 6 0.000000057 -0.000000512 -0.000000091 17 6 -0.000000089 0.000000760 0.000000136 18 6 -0.000000018 -0.000000473 -0.000000698 19 6 0.000000056 -0.000000415 -0.000000217 20 6 -0.000000151 0.000000849 0.000000099 21 6 -0.000000083 -0.000000848 0.000001625 22 6 0.000000234 -0.000001177 -0.000000705 23 6 0.000000066 0.000000301 -0.000000139 24 6 0.000000106 -0.000000059 -0.000000442 25 6 -0.000000420 0.000000248 0.000002324 26 6 0.000000250 -0.000000366 -0.000000566 27 6 -0.000000068 0.000000711 -0.000000392 28 6 -0.000000030 -0.000000025 -0.000000440 29 6 -0.000000015 0.000001027 -0.000000072 30 6 -0.000000032 0.000000706 -0.000000211 31 6 -0.000000061 0.000001106 -0.000000087 32 1 0.000000207 -0.000000641 -0.000000951 33 1 0.000000037 -0.000000635 0.000000645 34 1 0.000000061 -0.000001179 0.000000375 35 1 0.000000011 0.000000911 -0.000001078 36 1 0.000000066 0.000000639 -0.000001298 37 1 0.000000148 0.000000311 -0.000001822 38 1 -0.000000181 0.000000711 0.000000797 39 1 -0.000000144 0.000001209 0.000000243 40 1 0.000000135 -0.000000879 -0.000000351 41 1 -0.000000171 0.000001391 0.000000184 42 1 0.000000020 -0.000001414 0.000001453 43 1 0.000000295 -0.000001563 -0.000000838 44 1 -0.000000312 0.000000422 0.000002662 45 1 0.000000169 -0.000000939 -0.000000742 46 1 -0.000000096 0.000000914 -0.000000194 47 1 0.000000071 -0.000000281 -0.000000495 48 1 -0.000000203 0.000001592 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000729 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 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= -3.00D-11 DEPred=-3.41D-12 R= 8.80D+00 Trust test= 8.80D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00123 0.00231 0.00290 0.00360 0.00546 Eigenvalues --- 0.00656 0.00971 0.01239 0.01393 0.01502 Eigenvalues --- 0.01804 0.01879 0.01998 0.02059 0.02074 Eigenvalues --- 0.02136 0.02142 0.02172 0.02176 0.02182 Eigenvalues --- 0.02190 0.02208 0.02212 0.02227 0.02239 Eigenvalues --- 0.02249 0.02270 0.02277 0.02297 0.02448 Eigenvalues --- 0.02460 0.02518 0.02556 0.02905 0.03932 Eigenvalues --- 0.04875 0.04919 0.05412 0.05551 0.05630 Eigenvalues --- 0.05704 0.05855 0.06096 0.06571 0.06593 Eigenvalues --- 0.07022 0.08170 0.08389 0.09298 0.12690 Eigenvalues --- 0.14652 0.15276 0.15496 0.15970 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16030 0.16104 0.16196 0.17015 0.17152 Eigenvalues --- 0.17838 0.18885 0.20071 0.22043 0.22184 Eigenvalues --- 0.22713 0.22986 0.23271 0.23954 0.24175 Eigenvalues --- 0.24357 0.24679 0.24762 0.24979 0.25041 Eigenvalues --- 0.25094 0.25653 0.25853 0.26751 0.27264 Eigenvalues --- 0.28189 0.28935 0.29668 0.30968 0.31859 Eigenvalues --- 0.32463 0.33318 0.33681 0.34459 0.34512 Eigenvalues --- 0.34533 0.34622 0.34803 0.35221 0.35376 Eigenvalues --- 0.35404 0.35415 0.35457 0.35487 0.35543 Eigenvalues --- 0.35615 0.35664 0.35833 0.36037 0.36053 Eigenvalues --- 0.36280 0.41251 0.41772 0.42468 0.42982 Eigenvalues --- 0.43114 0.44806 0.45088 0.45564 0.46510 Eigenvalues --- 0.46757 0.47096 0.47541 0.47651 0.47772 Eigenvalues --- 0.48820 0.49344 0.50195 0.51162 0.52270 Eigenvalues --- 0.53540 0.54163 0.56110 0.56861 0.62339 Eigenvalues --- 0.64171 0.68051 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.35010554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23194800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 -0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 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0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.835462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721252 2.571817 2 9 0 -3.563306 -1.081515 1.750252 3 9 0 -7.003146 -1.086606 -1.416466 4 8 0 -0.861108 0.263021 -1.266415 5 7 0 -2.108793 2.032585 0.713282 6 7 0 1.543381 -1.030782 0.240095 7 7 0 -1.804682 2.730438 -0.400514 8 7 0 -3.487974 3.731859 0.714523 9 7 0 8.626447 0.976595 -1.667287 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573941 0.260452 12 6 0 -1.411877 0.799737 1.011149 13 6 0 -3.027571 -0.455751 -0.472384 14 6 0 -0.801920 -2.522859 -0.936008 15 6 0 0.473209 -1.397046 0.874658 16 6 0 -3.961896 -0.872442 0.475502 17 6 0 -3.506023 -0.265220 -1.770079 18 6 0 2.642917 -0.977243 1.065329 19 6 0 -5.298926 -1.091090 0.190661 20 6 0 -4.839356 -0.472327 -2.107392 21 6 0 -3.115109 2.640395 1.360369 22 6 0 2.394472 -1.319063 2.371411 23 6 0 -5.715841 -0.882082 -1.115291 24 6 0 3.936046 -0.568144 0.499409 25 6 0 -2.661453 3.737622 -0.355458 26 6 0 5.118837 -0.609009 1.251271 27 6 0 3.995116 -0.122761 -0.828469 28 6 0 6.325087 -0.212431 0.699474 29 6 0 5.196996 0.275441 -1.390865 30 6 0 6.371538 0.234041 -0.628605 31 6 0 7.614826 0.643473 -1.202021 32 1 0 -1.536541 -2.017192 1.023370 33 1 0 -0.351219 1.024847 1.150461 34 1 0 -1.821700 0.405565 1.941218 35 1 0 -0.139623 -2.106756 -1.696441 36 1 0 -1.790438 -2.680083 -1.375179 37 1 0 -0.406718 -3.491403 -0.618885 38 1 0 -1.041926 1.220497 -1.327629 39 1 0 -2.795738 0.047141 -2.527375 40 1 0 -5.987951 -1.412740 0.962330 41 1 0 -5.199574 -0.321569 -3.118699 42 1 0 -3.531531 2.262166 2.283759 43 1 0 3.077075 -1.351394 3.208467 44 1 0 -2.680769 4.500109 -1.121917 45 1 0 5.103962 -0.961094 2.277631 46 1 0 3.079673 -0.093650 -1.408921 47 1 0 7.235616 -0.248612 1.288028 48 1 0 5.233736 0.620497 -2.418763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608798 4.267310 6.290360 0.000000 5 N 5.067098 3.590060 6.182221 2.933816 0.000000 6 N 2.560281 5.325542 8.705770 3.118504 4.790251 7 N 5.927949 4.716941 6.528860 2.779975 1.349082 8 N 7.147246 4.924122 6.333652 4.780940 2.188533 9 N 9.349039 12.825969 15.767177 9.522793 11.046611 10 C 3.857075 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665043 2.951953 6.380744 2.403894 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905473 14 C 3.915704 4.113238 6.383484 2.806028 5.017982 15 C 1.748712 4.142424 7.825694 3.020002 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387878 5.635756 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656904 21 C 5.947516 3.769018 6.059553 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131819 5.853403 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620265 11.117792 5.178963 6.584042 25 C 7.067910 5.335863 6.576413 4.017952 2.086814 26 C 4.704571 8.709296 12.421247 6.546672 7.714019 27 C 4.969551 8.043553 11.056061 4.891169 6.654338 28 C 6.078418 9.981972 13.523431 7.465399 8.727579 29 C 6.287439 9.404830 12.275963 6.059394 7.803175 30 C 6.763994 10.300038 13.462801 7.260773 8.772197 31 C 8.189154 11.689403 14.721558 8.484713 10.007337 32 H 2.771179 2.347685 6.058264 3.301317 4.101746 33 H 3.279878 3.887674 7.436093 2.584890 2.072613 34 H 3.390616 2.298057 6.352007 3.351413 2.058505 35 H 4.375481 4.965120 6.944569 2.514221 5.178662 36 H 4.786863 3.932786 5.450981 3.088259 5.164519 37 H 3.825544 4.624329 7.066261 3.836856 5.931793 38 H 5.200370 4.596735 6.392711 0.976322 2.441927 39 H 6.453550 4.490114 4.496863 2.319357 3.862090 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595332 4.753419 5.457017 42 H 5.849631 3.386124 6.079313 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175775 6.676114 44 H 8.004247 6.338987 7.069730 4.613563 3.127905 45 H 4.436945 8.684133 12.658759 7.045622 7.964493 46 H 4.894651 7.421956 10.131597 3.959455 5.995399 47 H 6.780631 10.840853 14.517537 8.505522 9.635984 48 H 7.110598 9.882584 12.395970 6.213116 8.106567 6 7 8 9 10 6 N 0.000000 7 N 5.076089 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653128 12.650048 0.000000 10 C 3.219778 2.971847 4.484031 10.357998 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391018 1.545683 13 C 4.661748 3.413565 4.376848 11.802354 1.533383 14 C 3.018269 5.374887 7.004330 10.083404 2.548246 15 C 1.296953 4.883745 6.482459 8.864026 2.551787 16 C 5.512582 4.289722 4.634794 12.902591 2.575382 17 C 5.488476 3.707322 4.706402 12.196291 2.545598 18 C 1.375811 5.973000 7.738639 6.862019 4.427777 19 C 6.842752 5.211843 5.178303 14.200117 3.864622 20 C 6.823628 4.730791 5.240670 13.550680 3.840644 21 C 6.036066 2.196824 1.321908 12.239244 3.590379 22 C 2.313000 6.458708 7.928446 7.772944 4.804335 23 C 7.386169 5.371999 5.440594 14.472754 4.330026 24 C 2.450739 6.681800 8.582097 5.392648 5.533337 25 C 6.385374 1.323068 1.352047 11.694480 4.115735 26 C 3.739552 7.862277 9.654452 4.830679 6.822991 27 C 2.824418 6.477773 8.557778 4.833366 5.586926 28 C 4.872930 8.715710 10.576097 3.508789 7.918814 29 C 4.208937 7.485405 9.581659 3.511291 6.878006 30 C 5.066115 8.551877 10.547451 2.591305 7.948109 31 C 6.461059 9.681166 11.682614 1.162248 9.264827 32 H 3.327528 4.963802 6.079068 10.931090 2.143288 33 H 2.940050 2.725273 4.166196 9.409598 2.157530 34 H 4.034933 3.299853 3.917331 11.068476 2.192961 35 H 2.782156 5.277338 7.149381 9.292572 2.821640 36 H 4.055077 5.497628 6.954243 11.043917 2.762719 37 H 3.255056 6.380697 7.965403 10.132138 3.498323 38 H 3.769593 1.929056 4.057151 9.677412 1.932007 39 H 5.258209 3.564522 4.956435 11.492169 2.703829 40 H 7.575519 6.043427 5.725225 15.040095 4.727884 41 H 7.566500 5.313056 5.835533 13.962475 4.710959 42 H 6.385515 3.225927 2.150441 12.848342 3.997231 43 H 3.356522 7.315575 8.669435 7.745195 5.823513 44 H 7.091494 2.102306 2.148093 11.856041 4.950860 45 H 4.102944 8.278238 9.914056 5.632488 7.118230 46 H 2.440833 5.731429 7.891612 5.654987 4.800063 47 H 5.840505 9.667104 11.452880 3.488471 8.900249 48 H 4.838902 7.620006 9.775801 3.493138 7.203204 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867301 2.484335 0.000000 16 C 3.159873 3.096077 1.394662 3.834278 4.483825 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820567 20 C 4.736073 4.805315 2.440510 4.677361 6.162067 21 C 4.891700 2.531991 3.598995 6.106012 5.423363 22 C 3.911301 4.563761 6.183124 4.754478 2.436720 23 C 5.067113 5.086686 2.796763 5.183716 6.521458 24 C 4.933953 5.543758 7.031997 5.322561 3.580382 25 C 5.633454 3.472783 4.210949 6.556563 6.140367 26 C 6.164379 6.685241 8.328171 6.595632 4.727018 27 C 5.209634 5.785393 7.039589 5.365033 4.114398 28 C 7.353957 7.809113 9.428928 7.668579 5.973147 29 C 6.571070 7.051365 8.307933 6.635085 5.499452 30 C 7.534305 7.974356 9.425682 7.691131 6.301630 31 C 8.908446 9.295370 10.723865 8.996557 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759436 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735697 3.771430 3.741288 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150161 5.083099 3.426089 5.633025 6.461774 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078945 2.872484 3.903507 6.380763 5.604760 43 H 4.946233 5.441164 7.184535 5.796172 3.496981 44 H 6.482103 4.455649 5.010261 7.272325 6.979278 45 H 6.352390 6.867362 8.598825 6.902610 4.858217 46 H 4.552316 5.179663 6.189237 4.603419 3.702328 47 H 8.295292 8.715207 10.415132 8.644103 6.871676 48 H 7.033787 7.480681 8.555460 6.964796 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808522 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720223 4.288954 6.806557 4.478979 4.968645 22 C 6.648108 7.285490 1.372740 7.999751 8.550140 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903838 7.786317 1.469629 9.254918 9.154904 25 C 4.861516 4.328649 7.237744 5.529102 5.053336 26 C 9.117615 9.145214 2.510049 10.482704 10.510228 27 C 8.097925 7.561350 2.478922 9.399761 8.933405 28 C 10.310567 10.136676 3.778514 11.668274 11.514809 29 C 9.417338 8.728038 3.758380 10.702009 10.089644 30 C 10.450991 9.955824 4.270742 11.773993 11.330045 31 C 11.795447 11.172363 5.699779 13.103941 12.536800 32 H 2.737327 3.840784 4.307101 3.963157 4.805920 33 H 4.134278 4.488498 3.602841 5.466096 5.744433 34 H 2.891723 4.130451 4.755223 4.170795 5.125250 35 H 4.566250 3.837881 4.079915 5.586694 4.992768 36 H 3.377546 2.988434 5.339511 4.157673 3.834870 37 H 4.549278 4.619437 4.296260 5.509135 5.565856 38 H 4.019689 2.911167 4.912676 5.076484 4.230149 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644279 4.777231 7.078287 4.330019 5.335735 43 H 7.566082 8.324835 2.218451 8.906869 9.576064 44 H 5.749551 4.879500 7.945254 6.311823 5.509608 45 H 9.243663 9.539394 2.743480 10.610958 10.878276 46 H 7.330843 6.597823 2.663345 8.588043 7.958786 47 H 11.244271 11.168487 4.655468 12.610660 12.545273 48 H 9.755269 8.808443 4.626447 10.985244 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029964 8.838847 0.000000 24 C 7.794534 2.538646 9.791054 0.000000 25 C 2.086571 7.652990 5.590017 7.924482 0.000000 26 C 8.852593 3.030026 11.093486 1.402127 9.055810 27 C 7.936079 3.772590 9.744820 1.401826 7.709488 28 C 9.883962 4.412454 12.195317 2.423649 9.872878 29 C 9.069365 4.954927 10.977513 2.423792 8.649508 30 C 9.987144 5.218169 12.148553 2.801346 9.692504 31 C 11.210935 6.623675 13.417956 4.230403 10.765331 32 H 4.929357 4.213960 4.830000 5.685374 6.023660 33 H 3.208293 3.810965 6.127738 4.619755 3.868349 34 H 2.646650 4.575534 5.115136 6.014862 4.133100 35 H 6.382245 4.856904 5.738621 4.878541 6.504969 36 H 6.127436 5.779514 4.325407 6.384903 6.556328 37 H 6.989405 4.637628 5.936478 5.353095 7.577073 38 H 3.679610 5.651645 5.129465 5.596205 3.147046 39 H 4.684178 7.266560 3.374083 7.406546 4.284263 40 H 4.983931 8.500547 2.161516 9.970625 6.271235 41 H 5.760232 9.423685 2.143443 9.829093 5.527620 42 H 1.081255 6.924622 5.119672 8.182864 3.146343 43 H 7.595590 1.080581 9.809716 2.947933 8.457562 44 H 3.131922 8.474914 6.178971 8.491062 1.081304 45 H 9.020268 2.734644 11.339590 2.163449 9.450544 46 H 7.315689 4.032623 8.835662 2.144818 6.982046 47 H 10.746586 5.075063 13.187778 3.407519 10.795513 48 H 9.384297 5.896531 11.128792 3.407726 8.735428 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133303 8.072625 7.511671 8.386584 33 H 5.709743 4.911599 6.804948 6.148385 6.998994 34 H 7.048151 6.464182 8.264018 7.770573 8.588514 35 H 6.211573 4.667513 7.149920 5.852156 7.001059 36 H 7.676305 6.349127 8.732425 7.586804 8.698698 37 H 6.506722 5.546874 7.603087 6.796078 7.734584 38 H 6.924797 5.236917 7.774016 6.310410 7.511404 39 H 8.794839 7.002203 9.678295 8.076358 9.363718 40 H 11.139579 10.224121 12.374197 11.553810 12.569803 41 H 11.209320 9.477711 12.141177 10.556064 11.849047 42 H 9.172706 8.486710 10.285257 9.676627 10.519788 43 H 2.924131 4.318471 4.259327 5.319258 5.300020 44 H 9.621276 8.125545 10.326226 8.943116 10.019329 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314897 3.267284 0.000000 34 H 9.949100 2.606437 1.780764 0.000000 35 H 8.242554 3.058884 4.237519 4.730085 0.000000 36 H 9.976723 2.501385 4.709216 4.529977 1.776824 37 H 9.043363 2.479274 4.850792 4.872645 1.774743 38 H 8.676872 4.031683 2.579978 3.457966 3.467101 39 H 10.511519 4.295909 4.523059 4.587542 3.519187 40 H 13.926521 4.492677 6.144101 4.649958 6.461708 41 H 12.992837 5.783570 6.598872 6.127113 5.550930 42 H 11.790340 4.886867 3.595789 2.547120 6.814287 43 H 6.634989 5.148145 4.651356 5.356382 5.914038 44 H 10.994514 6.956057 4.761087 5.185180 7.101984 45 H 4.581163 6.839941 5.913838 7.067229 6.678396 46 H 4.599323 5.561069 4.424082 5.957861 3.807772 47 H 2.672071 8.952579 7.694199 9.104372 8.170307 48 H 2.674057 8.040045 6.640375 8.296674 6.068990 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126649 4.676649 2.427347 0.000000 40 H 4.968826 6.162082 6.053183 4.949699 0.000000 41 H 4.497184 6.266450 4.782461 2.502806 4.297323 42 H 6.391014 7.161938 4.508362 5.347405 4.613579 43 H 6.816738 5.600454 6.645071 8.327408 9.339358 44 H 7.239613 8.323979 3.672053 4.670916 7.088253 45 H 7.989411 6.720109 7.451791 9.301069 11.178755 46 H 5.514413 4.931917 4.326797 5.982576 9.464917 47 H 9.719793 8.518057 8.804411 10.736519 13.278706 48 H 7.830831 7.208467 6.398008 8.050651 11.895045 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468835 7.588582 0.000000 44 H 5.794833 4.163030 9.281438 0.000000 45 H 11.648701 9.217439 2.264302 10.098699 0.000000 46 H 8.457022 7.930560 4.785625 7.373445 4.294284 47 H 13.193125 11.100763 4.711441 11.255794 2.455788 48 H 10.499112 10.081601 6.340762 8.909129 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979498759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1694. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3393 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1694. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 3456 2664. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000001326 -0.000000918 2 9 0.000000168 -0.000001166 -0.000000358 3 9 -0.000000019 0.000000356 -0.000000127 4 8 -0.000000146 0.000000636 0.000000161 5 7 -0.000000058 -0.000000543 0.000001148 6 7 0.000000205 -0.000000090 -0.000000620 7 7 -0.000000096 0.000000108 0.000001657 8 7 -0.000000194 -0.000000460 0.000002268 9 7 -0.000000071 0.000001426 0.000000030 10 6 0.000000086 0.000000031 0.000000066 11 6 0.000000136 -0.000000305 -0.000000754 12 6 -0.000000005 -0.000000577 0.000000586 13 6 -0.000000009 0.000000062 0.000000040 14 6 0.000000046 0.000000470 -0.000001255 15 6 -0.000000002 -0.000000374 -0.000000658 16 6 0.000000046 -0.000000510 -0.000000149 17 6 -0.000000107 0.000000753 0.000000058 18 6 0.000000178 -0.000000352 -0.000000577 19 6 0.000000077 -0.000000404 -0.000000251 20 6 -0.000000131 0.000000852 0.000000087 21 6 -0.000000063 -0.000000922 0.000001681 22 6 0.000000236 -0.000001181 -0.000000884 23 6 -0.000000008 0.000000278 -0.000000069 24 6 0.000000002 -0.000000062 -0.000000558 25 6 -0.000000279 -0.000000136 0.000002312 26 6 0.000000053 -0.000000394 -0.000000585 27 6 -0.000000030 0.000000646 -0.000000196 28 6 0.000000087 -0.000000055 -0.000000452 29 6 -0.000000150 0.000001067 -0.000000062 30 6 -0.000000041 0.000000709 -0.000000221 31 6 -0.000000231 0.000001037 0.000000011 32 1 0.000000144 -0.000000677 -0.000000962 33 1 -0.000000043 -0.000000634 0.000000628 34 1 0.000000079 -0.000001169 0.000000389 35 1 0.000000031 0.000000920 -0.000001103 36 1 0.000000065 0.000000642 -0.000001299 37 1 0.000000158 0.000000312 -0.000001818 38 1 -0.000000093 0.000000658 0.000000764 39 1 -0.000000140 0.000001194 0.000000246 40 1 0.000000146 -0.000000871 -0.000000362 41 1 -0.000000169 0.000001388 0.000000184 42 1 -0.000000048 -0.000001465 0.000001534 43 1 0.000000255 -0.000001594 -0.000000899 44 1 -0.000000327 0.000000435 0.000002656 45 1 0.000000191 -0.000000979 -0.000000785 46 1 -0.000000059 0.000000959 -0.000000162 47 1 0.000000095 -0.000000308 -0.000000511 48 1 -0.000000186 0.000001615 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000729 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 0.000000042 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= 2.14D-11 DEPred=-1.84D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00145 0.00257 0.00297 0.00363 0.00538 Eigenvalues --- 0.00646 0.00974 0.01232 0.01404 0.01499 Eigenvalues --- 0.01803 0.01878 0.01996 0.02058 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02174 0.02182 Eigenvalues --- 0.02188 0.02208 0.02212 0.02224 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02298 0.02450 Eigenvalues --- 0.02459 0.02517 0.02574 0.02902 0.03927 Eigenvalues --- 0.04859 0.04912 0.05421 0.05551 0.05630 Eigenvalues --- 0.05704 0.05846 0.06079 0.06571 0.06577 Eigenvalues --- 0.07030 0.08133 0.08387 0.09301 0.12676 Eigenvalues --- 0.14595 0.15249 0.15406 0.15967 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16031 0.16104 0.16192 0.16998 0.17164 Eigenvalues --- 0.17785 0.18881 0.20225 0.22043 0.22191 Eigenvalues --- 0.22709 0.22985 0.23242 0.23919 0.24168 Eigenvalues --- 0.24315 0.24682 0.24773 0.24981 0.25039 Eigenvalues --- 0.25090 0.25650 0.25851 0.26744 0.27256 Eigenvalues --- 0.28139 0.28929 0.29665 0.30923 0.31866 Eigenvalues --- 0.32458 0.33316 0.33671 0.34458 0.34508 Eigenvalues --- 0.34531 0.34623 0.34803 0.35234 0.35362 Eigenvalues --- 0.35403 0.35409 0.35429 0.35484 0.35544 Eigenvalues --- 0.35614 0.35651 0.35833 0.36026 0.36050 Eigenvalues --- 0.36289 0.41239 0.41784 0.42458 0.42968 Eigenvalues --- 0.43089 0.44860 0.44967 0.45561 0.46480 Eigenvalues --- 0.46761 0.47095 0.47561 0.47650 0.47766 Eigenvalues --- 0.48843 0.49307 0.50150 0.51133 0.52247 Eigenvalues --- 0.53527 0.54135 0.55970 0.56817 0.62255 Eigenvalues --- 0.64115 0.67864 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.39465909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45037430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87441 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 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D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12840 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000038 0.000004 NO Predicted change in Energy=-1.660755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721243 2.571825 2 9 0 -3.563304 -1.081503 1.750260 3 9 0 -7.003146 -1.086620 -1.416457 4 8 0 -0.861109 0.263013 -1.266420 5 7 0 -2.108792 2.032590 0.713265 6 7 0 1.543381 -1.030780 0.240101 7 7 0 -1.804679 2.730436 -0.400534 8 7 0 -3.487974 3.731864 0.714493 9 7 0 8.626444 0.976609 -1.667281 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888389 -1.573939 0.260461 12 6 0 -1.411876 0.799745 1.011142 13 6 0 -3.027571 -0.455754 -0.472381 14 6 0 -0.801919 -2.522863 -0.935995 15 6 0 0.473208 -1.397040 0.874665 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506024 -0.265234 -1.770078 18 6 0 2.642918 -0.977242 1.065333 19 6 0 -5.298925 -1.091090 0.190669 20 6 0 -4.839357 -0.472344 -2.107388 21 6 0 -3.115110 2.640404 1.360347 22 6 0 2.394474 -1.319060 2.371416 23 6 0 -5.715841 -0.882092 -1.115284 24 6 0 3.936046 -0.568145 0.499412 25 6 0 -2.661451 3.737620 -0.355487 26 6 0 5.118849 -0.609079 1.251251 27 6 0 3.995103 -0.122693 -0.828443 28 6 0 6.325099 -0.212497 0.699455 29 6 0 5.196982 0.275514 -1.390838 30 6 0 6.371537 0.234047 -0.628600 31 6 0 7.614824 0.643483 -1.202015 32 1 0 -1.536542 -2.017186 1.023380 33 1 0 -0.351219 1.024856 1.150452 34 1 0 -1.821699 0.405579 1.941214 35 1 0 -0.139622 -2.106764 -1.696429 36 1 0 -1.790437 -2.680090 -1.375165 37 1 0 -0.406717 -3.491406 -0.618866 38 1 0 -1.041925 1.220489 -1.327639 39 1 0 -2.795740 0.047123 -2.527376 40 1 0 -5.987950 -1.412736 0.962341 41 1 0 -5.199576 -0.321593 -3.118696 42 1 0 -3.531534 2.262180 2.283738 43 1 0 3.077078 -1.351386 3.208472 44 1 0 -2.680766 4.500101 -1.121952 45 1 0 5.103984 -0.961225 2.277590 46 1 0 3.079651 -0.093531 -1.408879 47 1 0 7.235638 -0.248732 1.287991 48 1 0 5.233712 0.620626 -2.418718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067105 3.590061 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705769 3.118505 4.790249 7 N 5.927954 4.716943 6.528864 2.779974 1.349082 8 N 7.147254 4.924123 6.333653 4.780938 2.188533 9 N 9.349038 12.825964 15.767177 9.522792 11.046601 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834250 12 C 3.665049 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383483 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020004 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387882 5.635760 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947524 3.769018 6.059551 4.199097 1.341949 22 C 1.711967 5.994779 10.134952 5.131824 5.853412 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117791 5.178965 6.584044 25 C 7.067916 5.335864 6.576416 4.017950 2.086813 26 C 4.704571 8.709303 12.421250 6.546686 7.714055 27 C 4.969549 8.043540 11.056057 4.891154 6.654296 28 C 6.078417 9.981977 13.523434 7.465411 8.727608 29 C 6.287438 9.404817 12.275959 6.059381 7.803134 30 C 6.763992 10.300034 13.462801 7.260772 8.772191 31 C 8.189152 11.689398 14.721558 8.484712 10.007329 32 H 2.771180 2.347684 6.058260 3.301317 4.101747 33 H 3.279886 3.887673 7.436093 2.584891 2.072613 34 H 3.390623 2.298056 6.352007 3.351413 2.058506 35 H 4.375479 4.965121 6.944569 2.514219 5.178660 36 H 4.786862 3.932788 5.450980 3.088257 5.164518 37 H 3.825540 4.624330 7.066259 3.836855 5.931793 38 H 5.200374 4.596736 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753418 5.457018 42 H 5.849640 3.386122 6.079308 4.871494 2.131499 43 H 2.447902 6.803961 11.093736 6.175780 6.676122 44 H 8.004254 6.338988 7.069735 4.613560 3.127904 45 H 4.436945 8.684148 12.658764 7.045644 7.964558 46 H 4.894648 7.421933 10.131588 3.959420 5.995318 47 H 6.780631 10.840864 14.517543 8.505540 9.636032 48 H 7.110596 9.882565 12.395963 6.213093 8.106500 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653115 12.650036 0.000000 10 C 3.219777 2.971847 4.484030 10.357995 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391010 1.545683 13 C 4.661747 3.413566 4.376847 11.802352 1.533383 14 C 3.018268 5.374885 7.004328 10.083407 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289725 4.634795 12.902588 2.575382 17 C 5.488476 3.707325 4.706401 12.196291 2.545599 18 C 1.375811 5.973002 7.738644 6.862019 4.427778 19 C 6.842750 5.211846 5.178303 14.200115 3.864622 20 C 6.823627 4.730795 5.240669 13.550680 3.840644 21 C 6.036065 2.196824 1.321908 12.239234 3.590378 22 C 2.313000 6.458715 7.928457 7.772942 4.804339 23 C 7.386168 5.372003 5.440594 14.472754 4.330026 24 C 2.450739 6.681800 8.582099 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694467 4.115734 26 C 3.739549 7.862314 9.654497 4.830679 6.823003 27 C 2.824421 6.477724 8.557728 4.833366 5.586911 28 C 4.872928 8.715739 10.576135 3.508789 7.918823 29 C 4.208939 7.485358 9.581609 3.511291 6.877993 30 C 5.066115 8.551869 10.547444 2.591305 7.948107 31 C 6.461059 9.681155 11.682604 1.162248 9.264825 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940049 2.725271 4.166196 9.409590 2.157530 34 H 4.034932 3.299853 3.917332 11.068469 2.192961 35 H 2.782155 5.277335 7.149377 9.292575 2.821639 36 H 4.055077 5.497627 6.954241 11.043920 2.762719 37 H 3.255055 6.380696 7.965402 10.132143 3.498323 38 H 3.769592 1.929056 4.057150 9.677406 1.932008 39 H 5.258210 3.564524 4.956433 11.492171 2.703829 40 H 7.575517 6.043431 5.725226 15.040092 4.727884 41 H 7.566500 5.313061 5.835532 13.962477 4.710959 42 H 6.385515 3.225927 2.150441 12.848333 3.997229 43 H 3.356522 7.315582 8.669445 7.745191 5.823516 44 H 7.091491 2.102305 2.148093 11.856027 4.950859 45 H 4.102938 8.278305 9.914137 5.632489 7.118250 46 H 2.440839 5.731337 7.891518 5.654987 4.800034 47 H 5.840502 9.667155 11.452943 3.488471 8.900264 48 H 4.838905 7.619928 9.775716 3.493137 7.203183 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834278 4.483823 17 C 3.561995 3.640716 1.396149 3.620051 4.910187 18 C 3.670694 4.427412 5.898386 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820565 20 C 4.736071 4.805316 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598993 6.106011 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183715 6.521457 24 C 4.933953 5.543759 7.031997 5.322558 3.580381 25 C 5.633453 3.472783 4.210949 6.556561 6.140366 26 C 6.164375 6.685268 8.328179 6.595612 4.727016 27 C 5.209637 5.785360 7.039578 5.365054 4.114400 28 C 7.353954 7.809134 9.428935 7.668564 5.973146 29 C 6.571072 7.051335 8.307923 6.635104 5.499453 30 C 7.534305 7.974352 9.425681 7.691132 6.301629 31 C 8.908446 9.295364 10.723864 8.996559 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230137 3.107018 35 H 2.161937 4.171015 3.544627 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619022 5.714860 3.426162 5.380442 7.020256 42 H 5.078945 2.872485 3.903503 6.380761 5.604760 43 H 4.946234 5.441170 7.184537 5.796169 3.496981 44 H 6.482102 4.455649 5.010261 7.272322 6.979277 45 H 6.352382 6.867412 8.598839 6.902574 4.858211 46 H 4.552323 5.179600 6.189216 4.603461 3.702331 47 H 8.295288 8.715243 10.415144 8.644079 6.871674 48 H 7.033792 7.480633 8.555444 6.964828 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806562 4.478978 4.968643 22 C 6.648109 7.285492 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786318 1.469629 9.254917 9.154905 25 C 4.861517 4.328649 7.237747 5.529104 5.053338 26 C 9.117622 9.145222 2.510049 10.482709 10.510234 27 C 8.097915 7.561342 2.478921 9.399752 8.933400 28 C 10.310573 10.136683 3.778513 11.668279 11.514815 29 C 9.417328 8.728031 3.758380 10.702001 10.089639 30 C 10.450989 9.955825 4.270741 11.773991 11.330046 31 C 11.795445 11.172364 5.699778 13.103939 12.536801 32 H 2.737324 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602846 5.466096 5.744433 34 H 2.891723 4.130451 4.755225 4.170795 5.125250 35 H 4.566250 3.837880 4.079912 5.586694 4.992767 36 H 3.377547 2.988432 5.339509 4.157674 3.834867 37 H 4.549278 4.619435 4.296256 5.509135 5.565854 38 H 4.019691 2.911170 4.912678 5.076486 4.230152 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644275 4.777227 7.078292 4.330015 5.335730 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749553 4.879501 7.945257 6.311827 5.509611 45 H 9.243676 9.539405 2.743478 10.610967 10.878284 46 H 7.330824 6.597807 2.663345 8.588028 7.958775 47 H 11.244282 11.168498 4.655468 12.610668 12.545282 48 H 9.755253 8.808431 4.626447 10.985232 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029963 8.838847 0.000000 24 C 7.794537 2.538645 9.791054 0.000000 25 C 2.086570 7.652998 5.590020 7.924483 0.000000 26 C 8.852634 3.030027 11.093490 1.402127 9.055852 27 C 7.936034 3.772587 9.744814 1.401826 7.709437 28 C 9.883996 4.412454 12.195322 2.423649 9.872913 29 C 9.069322 4.954924 10.977508 2.423791 8.649456 30 C 9.987138 5.218167 12.148553 2.801346 9.692496 31 C 11.210927 6.623673 13.417955 4.230402 10.765320 32 H 4.929358 4.213961 4.829996 5.685374 6.023660 33 H 3.208293 3.810974 6.127739 4.619756 3.868348 34 H 2.646651 4.575540 5.115136 6.014862 4.133100 35 H 6.382243 4.856901 5.738621 4.878539 6.504965 36 H 6.127434 5.779511 4.325406 6.384901 6.556326 37 H 6.989404 4.637622 5.936476 5.353091 7.577071 38 H 3.679609 5.651650 5.129468 5.596206 3.147044 39 H 4.684175 7.266563 3.374083 7.406547 4.284262 40 H 4.983930 8.500546 2.161516 9.970623 6.271238 41 H 5.760230 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924632 5.119667 8.182867 3.146343 43 H 7.595601 1.080581 9.809716 2.947931 8.457571 44 H 3.131922 8.474922 6.178975 8.491062 1.081304 45 H 9.020343 2.734647 11.339598 2.163448 9.450620 46 H 7.315605 4.032619 8.835650 2.144818 6.981948 47 H 10.746643 5.075065 13.187785 3.407519 10.795573 48 H 9.384225 5.896528 11.128783 3.407725 8.735341 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709776 4.911559 6.804973 6.148349 6.998989 34 H 7.048176 6.464152 8.264037 7.770545 8.588509 35 H 6.211553 4.667536 7.149904 5.852177 7.001060 36 H 7.676286 6.349146 8.732410 7.586821 8.698699 37 H 6.506690 5.546906 7.603062 6.796106 7.734585 38 H 6.924819 5.236887 7.774034 6.310383 7.511400 39 H 8.794847 7.002196 9.678303 8.076353 9.363720 40 H 11.139583 10.224112 12.374201 11.553801 12.569801 41 H 11.209325 9.477708 12.141182 10.556062 11.849049 42 H 9.172747 8.486669 10.285290 9.676587 10.519783 43 H 2.924134 4.318465 4.259328 5.319252 5.300017 44 H 9.621320 8.125490 10.326263 8.943061 10.019321 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314889 3.267286 0.000000 34 H 9.949093 2.606439 1.780764 0.000000 35 H 8.242556 3.058884 4.237518 4.730085 0.000000 36 H 9.976725 2.501384 4.709216 4.529979 1.776824 37 H 9.043367 2.479274 4.850792 4.872646 1.774743 38 H 8.676867 4.031684 2.579977 3.457966 3.467099 39 H 10.511520 4.295907 4.523060 4.587543 3.519185 40 H 13.926519 4.492674 6.144101 4.649958 6.461708 41 H 12.992839 5.783567 6.598872 6.127114 5.550929 42 H 11.790333 4.886867 3.595791 2.547121 6.814285 43 H 6.634986 5.148146 4.651365 5.356388 5.914035 44 H 10.994502 6.956057 4.761086 5.185180 7.101979 45 H 4.581163 6.839933 5.913899 7.067276 6.678360 46 H 4.599323 5.561076 4.424007 5.957807 3.807822 47 H 2.672070 8.952574 7.694241 9.104404 8.170282 48 H 2.674057 8.040051 6.640319 8.296631 6.069026 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126646 4.676647 2.427350 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497181 6.266447 4.782465 2.502806 4.297323 42 H 6.391012 7.161937 4.508361 5.347401 4.613575 43 H 6.816736 5.600449 6.645076 8.327411 9.339357 44 H 7.239610 8.323976 3.672051 4.670916 7.088257 45 H 7.989378 6.720051 7.451829 9.301081 11.178763 46 H 5.514452 4.931980 4.326735 5.982561 9.464902 47 H 9.719770 8.518017 8.804441 10.736531 13.278713 48 H 7.830861 7.208516 6.397961 8.050640 11.895033 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588593 0.000000 44 H 5.794836 4.163030 9.281446 0.000000 45 H 11.648707 9.217514 2.264313 10.098777 0.000000 46 H 8.457014 7.930483 4.785617 7.373343 4.294283 47 H 13.193132 11.100819 4.711445 11.255856 2.455789 48 H 10.499107 10.081534 6.340754 8.909034 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980672774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2842 2646. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000001415 -0.000001007 2 9 0.000000143 -0.000001157 -0.000000306 3 9 -0.000000087 0.000000352 -0.000000133 4 8 -0.000000048 0.000000581 0.000000232 5 7 -0.000000236 -0.000000510 0.000001484 6 7 -0.000000011 -0.000000024 -0.000000572 7 7 -0.000000225 0.000000099 0.000001538 8 7 -0.000000199 -0.000000771 0.000002249 9 7 -0.000000256 0.000001349 0.000000119 10 6 -0.000000046 -0.000000098 0.000000083 11 6 0.000000063 -0.000000091 -0.000000725 12 6 0.000000051 -0.000000682 0.000000510 13 6 -0.000000050 0.000000094 -0.000000203 14 6 0.000000113 0.000000403 -0.000001325 15 6 0.000000264 -0.000000494 -0.000000707 16 6 0.000000090 -0.000000490 -0.000000153 17 6 -0.000000051 0.000000764 0.000000201 18 6 -0.000000018 -0.000000516 -0.000000705 19 6 0.000000045 -0.000000420 -0.000000205 20 6 -0.000000137 0.000000852 0.000000094 21 6 0.000000036 -0.000000944 0.000001669 22 6 0.000000226 -0.000001129 -0.000000690 23 6 0.000000074 0.000000299 -0.000000132 24 6 0.000000146 -0.000000053 -0.000000418 25 6 -0.000000202 0.000000235 0.000002277 26 6 0.000000202 -0.000000364 -0.000000570 27 6 -0.000000084 0.000000695 -0.000000372 28 6 -0.000000061 -0.000000043 -0.000000366 29 6 -0.000000048 0.000001019 -0.000000108 30 6 -0.000000035 0.000000713 -0.000000234 31 6 -0.000000014 0.000001128 -0.000000109 32 1 0.000000234 -0.000000640 -0.000000942 33 1 0.000000029 -0.000000643 0.000000650 34 1 0.000000071 -0.000001177 0.000000362 35 1 -0.000000003 0.000000898 -0.000001063 36 1 0.000000077 0.000000644 -0.000001288 37 1 0.000000146 0.000000305 -0.000001822 38 1 -0.000000165 0.000000705 0.000000784 39 1 -0.000000164 0.000001202 0.000000257 40 1 0.000000131 -0.000000882 -0.000000347 41 1 -0.000000176 0.000001389 0.000000176 42 1 0.000000018 -0.000001394 0.000001438 43 1 0.000000280 -0.000001554 -0.000000853 44 1 -0.000000329 0.000000468 0.000002630 45 1 0.000000178 -0.000000933 -0.000000759 46 1 -0.000000084 0.000000918 -0.000000196 47 1 0.000000090 -0.000000284 -0.000000491 48 1 -0.000000198 0.000001599 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000041 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= 9.09D-13 DEPred=-1.66D-11 R=-5.48D-02 Trust test=-5.48D-02 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00123 0.00219 0.00296 0.00361 0.00551 Eigenvalues --- 0.00649 0.00971 0.01241 0.01401 0.01503 Eigenvalues --- 0.01803 0.01883 0.02002 0.02059 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02182 Eigenvalues --- 0.02192 0.02209 0.02212 0.02230 0.02239 Eigenvalues --- 0.02249 0.02270 0.02278 0.02297 0.02448 Eigenvalues --- 0.02460 0.02520 0.02574 0.02905 0.03933 Eigenvalues --- 0.04886 0.04924 0.05419 0.05554 0.05631 Eigenvalues --- 0.05705 0.05852 0.06094 0.06573 0.06598 Eigenvalues --- 0.07022 0.08181 0.08390 0.09298 0.12700 Eigenvalues --- 0.14655 0.15295 0.15505 0.15972 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16033 0.16107 0.16201 0.17005 0.17159 Eigenvalues --- 0.17858 0.18907 0.20081 0.22045 0.22206 Eigenvalues --- 0.22717 0.23030 0.23273 0.23956 0.24179 Eigenvalues --- 0.24385 0.24688 0.24769 0.24981 0.25044 Eigenvalues --- 0.25098 0.25657 0.25856 0.26758 0.27264 Eigenvalues --- 0.28215 0.28933 0.29662 0.31005 0.31844 Eigenvalues --- 0.32519 0.33332 0.33668 0.34459 0.34509 Eigenvalues --- 0.34539 0.34628 0.34804 0.35220 0.35370 Eigenvalues --- 0.35404 0.35418 0.35444 0.35484 0.35543 Eigenvalues --- 0.35616 0.35658 0.35834 0.36044 0.36049 Eigenvalues --- 0.36265 0.41293 0.41800 0.42479 0.42987 Eigenvalues --- 0.43147 0.44884 0.45124 0.45579 0.46524 Eigenvalues --- 0.46755 0.47082 0.47558 0.47651 0.47775 Eigenvalues --- 0.48827 0.49333 0.50182 0.51093 0.52372 Eigenvalues --- 0.53545 0.54255 0.56127 0.56857 0.62261 Eigenvalues --- 0.64135 0.68192 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.90106466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51921 0.48079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 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A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 0.00000 1.92252 A58 2.10813 0.00000 -0.00000 0.00000 -0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 0.00000 2.12663 A64 2.08321 0.00000 -0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 -0.00000 0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 -0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 0.00000 2.10878 A73 2.07147 0.00000 -0.00000 0.00000 -0.00000 2.07147 A74 2.10293 0.00000 -0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 -0.00000 0.00000 0.00000 2.09070 A78 2.09209 -0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 -0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 -0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 -0.00000 0.00000 3.12604 D3 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00000 0.00000 3.13259 D5 -2.79617 0.00000 -0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 -0.00000 -0.00000 0.00000 -0.00000 -0.71618 D7 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-0.00000 0.00000 -0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D101 -3.13595 0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 0.00000 -0.00000 0.01397 D103 0.00488 0.00000 -0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 -0.00000 0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.228957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721248 2.571821 2 9 0 -3.563305 -1.081509 1.750256 3 9 0 -7.003145 -1.086614 -1.416462 4 8 0 -0.861109 0.263017 -1.266417 5 7 0 -2.108794 2.032588 0.713273 6 7 0 1.543381 -1.030780 0.240098 7 7 0 -1.804680 2.730437 -0.400524 8 7 0 -3.487975 3.731863 0.714507 9 7 0 8.626446 0.976602 -1.667284 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573940 0.260457 12 6 0 -1.411877 0.799742 1.011145 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801919 -2.522860 -0.936001 15 6 0 0.473208 -1.397042 0.874662 16 6 0 -3.961895 -0.872441 0.475505 17 6 0 -3.506023 -0.265227 -1.770079 18 6 0 2.642918 -0.977242 1.065331 19 6 0 -5.298926 -1.091091 0.190665 20 6 0 -4.839356 -0.472336 -2.107390 21 6 0 -3.115111 2.640400 1.360357 22 6 0 2.394473 -1.319062 2.371414 23 6 0 -5.715841 -0.882088 -1.115287 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661452 3.737622 -0.355474 26 6 0 5.118843 -0.609046 1.251260 27 6 0 3.995109 -0.122725 -0.828456 28 6 0 6.325094 -0.212466 0.699464 29 6 0 5.196988 0.275479 -1.390851 30 6 0 6.371538 0.234044 -0.628602 31 6 0 7.614825 0.643478 -1.202018 32 1 0 -1.536541 -2.017188 1.023375 33 1 0 -0.351220 1.024853 1.150457 34 1 0 -1.821701 0.405573 1.941216 35 1 0 -0.139622 -2.106760 -1.696434 36 1 0 -1.790437 -2.680087 -1.375171 37 1 0 -0.406717 -3.491404 -0.618874 38 1 0 -1.041925 1.220494 -1.327634 39 1 0 -2.795739 0.047132 -2.527376 40 1 0 -5.987950 -1.412739 0.962335 41 1 0 -5.199575 -0.321581 -3.118697 42 1 0 -3.531534 2.262174 2.283747 43 1 0 3.077078 -1.351391 3.208469 44 1 0 -2.680766 4.500106 -1.121935 45 1 0 5.103974 -0.961163 2.277609 46 1 0 3.079662 -0.093587 -1.408899 47 1 0 7.235628 -0.248676 1.288008 48 1 0 5.233723 0.620565 -2.418739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608800 4.267310 6.290360 0.000000 5 N 5.067104 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705770 3.118505 4.790250 7 N 5.927953 4.716943 6.528862 2.779975 1.349082 8 N 7.147252 4.924124 6.333653 4.780939 2.188533 9 N 9.349039 12.825967 15.767178 9.522793 11.046607 10 C 3.857077 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635759 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947522 3.769020 6.059552 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131822 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178965 6.584044 25 C 7.067914 5.335865 6.576416 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546680 7.714039 27 C 4.969550 8.043547 11.056059 4.891162 6.654317 28 C 6.078417 9.981975 13.523433 7.465406 8.727595 29 C 6.287439 9.404824 12.275961 6.059388 7.803155 30 C 6.763993 10.300036 13.462801 7.260773 8.772195 31 C 8.189153 11.689401 14.721558 8.484713 10.007334 32 H 2.771179 2.347684 6.058262 3.301317 4.101746 33 H 3.279884 3.887673 7.436093 2.584891 2.072613 34 H 3.390622 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932786 5.450981 3.088258 5.164518 37 H 3.825541 4.624329 7.066260 3.836856 5.931793 38 H 5.200373 4.596736 6.392713 0.976322 2.441927 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849638 3.386125 6.079310 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175778 6.676120 44 H 8.004252 6.338989 7.069734 4.613562 3.127905 45 H 4.436945 8.684141 12.658762 7.045634 7.964529 46 H 4.894650 7.421944 10.131592 3.959437 5.995357 47 H 6.780631 10.840859 14.517540 8.505532 9.636011 48 H 7.110597 9.882575 12.395966 6.213104 8.106532 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653122 12.650043 0.000000 10 C 3.219778 2.971847 4.484030 10.357997 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391015 1.545683 13 C 4.661747 3.413566 4.376848 11.802353 1.533383 14 C 3.018269 5.374886 7.004329 10.083406 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634796 12.902590 2.575382 17 C 5.488476 3.707324 4.706402 12.196291 2.545599 18 C 1.375811 5.973001 7.738643 6.862019 4.427778 19 C 6.842751 5.211845 5.178304 14.200116 3.864622 20 C 6.823628 4.730793 5.240670 13.550680 3.840644 21 C 6.036066 2.196824 1.321908 12.239240 3.590379 22 C 2.313000 6.458713 7.928453 7.772943 4.804338 23 C 7.386169 5.372001 5.440595 14.472754 4.330026 24 C 2.450739 6.681801 8.582099 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694474 4.115735 26 C 3.739551 7.862297 9.654476 4.830679 6.822998 27 C 2.824419 6.477748 8.557753 4.833366 5.586918 28 C 4.872929 8.715726 10.576118 3.508789 7.918819 29 C 4.208938 7.485381 9.581634 3.511291 6.878000 30 C 5.066115 8.551873 10.547448 2.591305 7.948109 31 C 6.461059 9.681161 11.682609 1.162248 9.264826 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940050 2.725272 4.166196 9.409595 2.157530 34 H 4.034933 3.299853 3.917332 11.068474 2.192961 35 H 2.782156 5.277336 7.149379 9.292573 2.821640 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255056 6.380696 7.965403 10.132141 3.498323 38 H 3.769592 1.929056 4.057151 9.677409 1.932008 39 H 5.258210 3.564523 4.956434 11.492170 2.703829 40 H 7.575518 6.043430 5.725227 15.040094 4.727884 41 H 7.566501 5.313059 5.835532 13.962476 4.710960 42 H 6.385516 3.225927 2.150441 12.848339 3.997231 43 H 3.356522 7.315580 8.669443 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856034 4.950860 45 H 4.102940 8.278274 9.914100 5.632488 7.118241 46 H 2.440836 5.731381 7.891563 5.654987 4.800048 47 H 5.840503 9.667131 11.452914 3.488472 8.900257 48 H 4.838903 7.619966 9.775757 3.493138 7.203193 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543760 7.031997 5.322559 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685256 8.328176 6.595622 4.727017 27 C 5.209636 5.785377 7.039584 5.365044 4.114399 28 C 7.353956 7.809125 9.428932 7.668571 5.973146 29 C 6.571071 7.051351 8.307928 6.635095 5.499452 30 C 7.534305 7.974355 9.425682 7.691131 6.301630 31 C 8.908446 9.295368 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867390 8.598833 6.902591 4.858214 46 H 4.552320 5.179631 6.189226 4.603441 3.702330 47 H 8.295290 8.715227 10.415139 8.644091 6.871675 48 H 7.033789 7.480657 8.555452 6.964813 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806561 4.478979 4.968644 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786318 1.469629 9.254918 9.154905 25 C 4.861518 4.328649 7.237746 5.529105 5.053338 26 C 9.117619 9.145219 2.510049 10.482707 10.510231 27 C 8.097920 7.561346 2.478921 9.399757 8.933403 28 C 10.310571 10.136680 3.778513 11.668277 11.514813 29 C 9.417333 8.728035 3.758380 10.702005 10.089642 30 C 10.450990 9.955825 4.270742 11.773993 11.330046 31 C 11.795446 11.172364 5.699779 13.103941 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130450 4.755226 4.170794 5.125249 35 H 4.566250 3.837880 4.079913 5.586693 4.992768 36 H 3.377546 2.988433 5.339510 4.157673 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777228 7.078291 4.330017 5.335732 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879502 7.945256 6.311827 5.509610 45 H 9.243670 9.539400 2.743479 10.610963 10.878281 46 H 7.330833 6.597815 2.663345 8.588035 7.958781 47 H 11.244277 11.168493 4.655468 12.610665 12.545278 48 H 9.755261 8.808437 4.626447 10.985238 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029964 8.838848 0.000000 24 C 7.794537 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590020 7.924483 0.000000 26 C 8.852616 3.030026 11.093488 1.402127 9.055833 27 C 7.936056 3.772588 9.744817 1.401826 7.709461 28 C 9.883981 4.412454 12.195320 2.423649 9.872897 29 C 9.069343 4.954926 10.977511 2.423791 8.649481 30 C 9.987142 5.218168 12.148553 2.801346 9.692500 31 C 11.210932 6.623674 13.417956 4.230402 10.765326 32 H 4.929358 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810971 6.127738 4.619757 3.868348 34 H 2.646651 4.575539 5.115135 6.014864 4.133100 35 H 6.382244 4.856902 5.738621 4.878540 6.504967 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596206 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284263 40 H 4.983931 8.500547 2.161516 9.970624 6.271238 41 H 5.760231 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119669 8.182867 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457568 44 H 3.131922 8.474919 6.178975 8.491062 1.081304 45 H 9.020309 2.734646 11.339595 2.163448 9.450584 46 H 7.315646 4.032621 8.835656 2.144818 6.981995 47 H 10.746617 5.075064 13.187782 3.407519 10.795545 48 H 9.384260 5.896529 11.128788 3.407726 8.735382 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709762 4.911579 6.804963 6.148368 6.998993 34 H 7.048166 6.464168 8.264030 7.770560 8.588513 35 H 6.211563 4.667525 7.149912 5.852167 7.001060 36 H 7.676295 6.349137 8.732417 7.586813 8.698699 37 H 6.506705 5.546891 7.603074 6.796093 7.734585 38 H 6.924809 5.236901 7.774025 6.310395 7.511402 39 H 8.794843 7.002200 9.678299 8.076356 9.363719 40 H 11.139581 10.224116 12.374200 11.553806 12.569802 41 H 11.209323 9.477709 12.141180 10.556063 11.849048 42 H 9.172729 8.486690 10.285276 9.676608 10.519787 43 H 2.924133 4.318468 4.259327 5.319255 5.300018 44 H 9.621299 8.125516 10.326245 8.943087 10.019325 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314894 3.267284 0.000000 34 H 9.949098 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501385 4.709217 4.529977 1.776824 37 H 9.043365 2.479274 4.850793 4.872645 1.774743 38 H 8.676869 4.031684 2.579978 3.457966 3.467100 39 H 10.511520 4.295909 4.523059 4.587542 3.519186 40 H 13.926520 4.492675 6.144100 4.649957 6.461708 41 H 12.992839 5.783569 6.598872 6.127113 5.550930 42 H 11.790338 4.886868 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651363 5.356388 5.914036 44 H 10.994508 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913871 7.067256 6.678377 46 H 4.599323 5.561073 4.424044 5.957834 3.807799 47 H 2.672071 8.952576 7.694223 9.104391 8.170294 48 H 2.674057 8.040048 6.640347 8.296653 6.069009 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391013 7.161938 4.508362 5.347402 4.613578 43 H 6.816736 5.600450 6.645074 8.327410 9.339358 44 H 7.239612 8.323978 3.672052 4.670916 7.088257 45 H 7.989394 6.720079 7.451811 9.301076 11.178759 46 H 5.514434 4.931951 4.326764 5.982569 9.464909 47 H 9.719781 8.518036 8.804427 10.736526 13.278710 48 H 7.830847 7.208493 6.397983 8.050646 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794836 4.163030 9.281443 0.000000 45 H 11.648705 9.217480 2.264308 10.098740 0.000000 46 H 8.457018 7.930521 4.785621 7.373391 4.294283 47 H 13.193129 11.100795 4.711443 11.255827 2.455788 48 H 10.499110 10.081567 6.340758 8.909079 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979055690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3395 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1283. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3082 377. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000001337 -0.000000921 2 9 0.000000160 -0.000001160 -0.000000323 3 9 -0.000000018 0.000000361 -0.000000122 4 8 -0.000000100 0.000000632 0.000000231 5 7 -0.000000075 -0.000000529 0.000001259 6 7 0.000000123 -0.000000037 -0.000000603 7 7 -0.000000177 0.000000136 0.000001684 8 7 -0.000000177 -0.000000538 0.000002310 9 7 -0.000000177 0.000001386 0.000000081 10 6 0.000000005 -0.000000012 0.000000041 11 6 0.000000088 -0.000000191 -0.000000759 12 6 -0.000000004 -0.000000627 0.000000567 13 6 -0.000000001 0.000000080 -0.000000034 14 6 0.000000093 0.000000446 -0.000001287 15 6 0.000000125 -0.000000491 -0.000000710 16 6 0.000000050 -0.000000500 -0.000000168 17 6 -0.000000096 0.000000754 0.000000108 18 6 0.000000104 -0.000000431 -0.000000636 19 6 0.000000079 -0.000000412 -0.000000224 20 6 -0.000000114 0.000000855 0.000000089 21 6 -0.000000057 -0.000000970 0.000001664 22 6 0.000000233 -0.000001167 -0.000000830 23 6 -0.000000020 0.000000274 -0.000000106 24 6 0.000000062 -0.000000050 -0.000000478 25 6 -0.000000252 -0.000000017 0.000002189 26 6 0.000000021 -0.000000419 -0.000000587 27 6 -0.000000085 0.000000655 -0.000000199 28 6 0.000000027 -0.000000097 -0.000000259 29 6 -0.000000259 0.000001049 -0.000000181 30 6 -0.000000115 0.000000688 -0.000000188 31 6 0.000000129 0.000001158 -0.000000159 32 1 0.000000172 -0.000000653 -0.000000948 33 1 0.000000008 -0.000000655 0.000000633 34 1 0.000000089 -0.000001176 0.000000379 35 1 0.000000015 0.000000907 -0.000001080 36 1 0.000000067 0.000000640 -0.000001293 37 1 0.000000157 0.000000308 -0.000001816 38 1 -0.000000147 0.000000651 0.000000779 39 1 -0.000000150 0.000001203 0.000000244 40 1 0.000000133 -0.000000873 -0.000000361 41 1 -0.000000170 0.000001387 0.000000182 42 1 -0.000000007 -0.000001445 0.000001492 43 1 0.000000252 -0.000001571 -0.000000877 44 1 -0.000000331 0.000000457 0.000002650 45 1 0.000000201 -0.000000965 -0.000000796 46 1 -0.000000066 0.000000957 -0.000000176 47 1 0.000000138 -0.000000307 -0.000000512 48 1 -0.000000165 0.000001642 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000033 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= 1.00D-11 DEPred=-1.23D-11 R=-8.14D-01 Trust test=-8.14D-01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00273 0.00307 0.00364 0.00538 Eigenvalues --- 0.00634 0.00974 0.01227 0.01406 0.01499 Eigenvalues --- 0.01803 0.01879 0.01992 0.02058 0.02074 Eigenvalues --- 0.02136 0.02144 0.02172 0.02173 0.02182 Eigenvalues --- 0.02189 0.02207 0.02212 0.02225 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02297 0.02448 Eigenvalues --- 0.02463 0.02518 0.02590 0.02904 0.03928 Eigenvalues --- 0.04860 0.04913 0.05419 0.05551 0.05630 Eigenvalues --- 0.05705 0.05851 0.06068 0.06570 0.06578 Eigenvalues --- 0.07027 0.08119 0.08386 0.09298 0.12654 Eigenvalues --- 0.14578 0.15271 0.15339 0.15967 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16034 0.16101 0.16192 0.17002 0.17162 Eigenvalues --- 0.17751 0.18876 0.20249 0.22044 0.22205 Eigenvalues --- 0.22705 0.22997 0.23231 0.23905 0.24169 Eigenvalues --- 0.24319 0.24690 0.24777 0.24982 0.25041 Eigenvalues --- 0.25098 0.25653 0.25849 0.26725 0.27249 Eigenvalues --- 0.28142 0.28930 0.29659 0.30930 0.31859 Eigenvalues --- 0.32457 0.33326 0.33674 0.34458 0.34506 Eigenvalues --- 0.34538 0.34630 0.34803 0.35226 0.35345 Eigenvalues --- 0.35401 0.35413 0.35423 0.35485 0.35546 Eigenvalues --- 0.35616 0.35643 0.35831 0.36032 0.36052 Eigenvalues --- 0.36282 0.41316 0.41889 0.42462 0.42924 Eigenvalues --- 0.43090 0.44870 0.44996 0.45574 0.46500 Eigenvalues --- 0.46765 0.47108 0.47551 0.47650 0.47764 Eigenvalues --- 0.48841 0.49287 0.50130 0.51073 0.52245 Eigenvalues --- 0.53512 0.54158 0.55916 0.56808 0.62165 Eigenvalues --- 0.64095 0.67949 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.84403383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32753733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 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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 0.000031 0.000004 NO Predicted change in Energy=-1.159724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721239 2.571829 2 9 0 -3.563304 -1.081497 1.750261 3 9 0 -7.003145 -1.086623 -1.416457 4 8 0 -0.861108 0.263010 -1.266420 5 7 0 -2.108792 2.032591 0.713261 6 7 0 1.543380 -1.030781 0.240103 7 7 0 -1.804677 2.730435 -0.400539 8 7 0 -3.487975 3.731864 0.714483 9 7 0 8.626442 0.976613 -1.667281 10 6 0 -1.548772 -0.219159 -0.143082 11 6 0 -0.888389 -1.573939 0.260464 12 6 0 -1.411876 0.799747 1.011140 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801920 -2.522866 -0.935989 15 6 0 0.473208 -1.397039 0.874669 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506023 -0.265238 -1.770078 18 6 0 2.642918 -0.977242 1.065335 19 6 0 -5.298925 -1.091089 0.190670 20 6 0 -4.839355 -0.472349 -2.107389 21 6 0 -3.115111 2.640406 1.360340 22 6 0 2.394474 -1.319056 2.371418 23 6 0 -5.715840 -0.882095 -1.115284 24 6 0 3.936046 -0.568145 0.499413 25 6 0 -2.661451 3.737618 -0.355496 26 6 0 5.118853 -0.609104 1.251243 27 6 0 3.995098 -0.122668 -0.828435 28 6 0 6.325103 -0.212520 0.699447 29 6 0 5.196976 0.275540 -1.390830 30 6 0 6.371536 0.234049 -0.628599 31 6 0 7.614823 0.643487 -1.202015 32 1 0 -1.536542 -2.017183 1.023384 33 1 0 -0.351218 1.024858 1.150450 34 1 0 -1.821699 0.405583 1.941213 35 1 0 -0.139622 -2.106769 -1.696424 36 1 0 -1.790437 -2.680094 -1.375159 37 1 0 -0.406718 -3.491408 -0.618857 38 1 0 -1.041924 1.220486 -1.327641 39 1 0 -2.795738 0.047116 -2.527377 40 1 0 -5.987950 -1.412733 0.962343 41 1 0 -5.199574 -0.321601 -3.118697 42 1 0 -3.531535 2.262183 2.283731 43 1 0 3.077078 -1.351378 3.208474 44 1 0 -2.680765 4.500098 -1.121962 45 1 0 5.103992 -0.961272 2.277574 46 1 0 3.079642 -0.093488 -1.408864 47 1 0 7.235646 -0.248776 1.287976 48 1 0 5.233703 0.620672 -2.418703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067106 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705768 3.118504 4.790249 7 N 5.927954 4.716942 6.528865 2.779974 1.349082 8 N 7.147255 4.924120 6.333651 4.780937 2.188533 9 N 9.349038 12.825963 15.767176 9.522790 11.046598 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834250 12 C 3.665049 2.951953 6.380745 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383481 2.806027 5.017981 15 C 1.748712 4.142422 7.825692 3.020003 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453940 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635760 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947525 3.769016 6.059550 4.199096 1.341949 22 C 1.711967 5.994780 10.134952 5.131823 5.853412 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117790 5.178964 6.584043 25 C 7.067916 5.335863 6.576416 4.017950 2.086813 26 C 4.704571 8.709307 12.421251 6.546689 7.714067 27 C 4.969548 8.043536 11.056053 4.891146 6.654280 28 C 6.078417 9.981980 13.523435 7.465413 8.727617 29 C 6.287437 9.404813 12.275956 6.059374 7.803119 30 C 6.763992 10.300033 13.462799 7.260770 8.772189 31 C 8.189152 11.689398 14.721557 8.484710 10.007326 32 H 2.771180 2.347684 6.058259 3.301317 4.101746 33 H 3.279886 3.887673 7.436093 2.584890 2.072613 34 H 3.390623 2.298056 6.352008 3.351413 2.058506 35 H 4.375479 4.965121 6.944567 2.514219 5.178660 36 H 4.786862 3.932788 5.450979 3.088258 5.164518 37 H 3.825539 4.624330 7.066258 3.836855 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849641 3.386119 6.079306 4.871493 2.131499 43 H 2.447902 6.803962 11.093736 6.175778 6.676121 44 H 8.004254 6.338987 7.069734 4.613560 3.127904 45 H 4.436944 8.684154 12.658765 7.045650 7.964581 46 H 4.894648 7.421925 10.131583 3.959406 5.995288 47 H 6.780631 10.840869 14.517544 8.505544 9.636049 48 H 7.110596 9.882559 12.395958 6.213083 8.106475 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605098 10.653112 12.650033 0.000000 10 C 3.219777 2.971847 4.484029 10.357993 0.000000 11 C 2.491774 4.450185 5.925836 10.037606 1.560251 12 C 3.560740 2.423776 3.604928 10.391008 1.545683 13 C 4.661746 3.413566 4.376845 11.802351 1.533383 14 C 3.018268 5.374886 7.004327 10.083409 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512580 4.289724 4.634792 12.902587 2.575382 17 C 5.488475 3.707326 4.706400 12.196289 2.545598 18 C 1.375811 5.973002 7.738645 6.862019 4.427778 19 C 6.842750 5.211846 5.178301 14.200114 3.864622 20 C 6.823626 4.730796 5.240668 13.550679 3.840644 21 C 6.036065 2.196824 1.321908 12.239231 3.590377 22 C 2.313000 6.458715 7.928457 7.772941 4.804339 23 C 7.386167 5.372004 5.440593 14.472753 4.330026 24 C 2.450739 6.681800 8.582099 5.392648 5.533336 25 C 6.385372 1.323068 1.352047 11.694463 4.115733 26 C 3.739548 7.862326 9.654512 4.830679 6.823006 27 C 2.824422 6.477706 8.557710 4.833367 5.586905 28 C 4.872927 8.715749 10.576148 3.508789 7.918826 29 C 4.208940 7.485341 9.581592 3.511292 6.877987 30 C 5.066115 8.551866 10.547442 2.591305 7.948106 31 C 6.461059 9.681152 11.682601 1.162248 9.264823 32 H 3.327528 4.963802 6.079067 10.931091 2.143289 33 H 2.940049 2.725271 4.166197 9.409587 2.157530 34 H 4.034932 3.299853 3.917332 11.068467 2.192961 35 H 2.782155 5.277336 7.149377 9.292577 2.821639 36 H 4.055076 5.497627 6.954240 11.043922 2.762719 37 H 3.255055 6.380696 7.965401 10.132146 3.498323 38 H 3.769592 1.929056 4.057149 9.677403 1.932008 39 H 5.258208 3.564525 4.956432 11.492169 2.703829 40 H 7.575517 6.043431 5.725224 15.040091 4.727884 41 H 7.566499 5.313062 5.835531 13.962475 4.710959 42 H 6.385515 3.225927 2.150441 12.848331 3.997228 43 H 3.356522 7.315580 8.669445 7.745190 5.823516 44 H 7.091491 2.102306 2.148093 11.856022 4.950859 45 H 4.102935 8.278328 9.914166 5.632489 7.118256 46 H 2.440842 5.731303 7.891484 5.654988 4.800022 47 H 5.840501 9.667172 11.452966 3.488472 8.900269 48 H 4.838907 7.619900 9.775686 3.493138 7.203174 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834278 4.483823 17 C 3.561995 3.640717 1.396149 3.620050 4.910187 18 C 3.670693 4.427412 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820565 20 C 4.736071 4.805316 2.440510 4.677359 6.162065 21 C 4.891699 2.531991 3.598992 6.106010 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183714 6.521457 24 C 4.933953 5.543758 7.031996 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164374 6.685277 8.328182 6.595606 4.727015 27 C 5.209638 5.785347 7.039573 5.365062 4.114400 28 C 7.353953 7.809141 9.428937 7.668559 5.973145 29 C 6.571074 7.051324 8.307918 6.635111 5.499453 30 C 7.534305 7.974350 9.425679 7.691133 6.301629 31 C 8.908447 9.295362 10.723863 8.996561 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108505 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230137 3.107018 35 H 2.161937 4.171015 3.544627 1.090888 2.736749 36 H 2.170837 4.236393 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619021 5.714861 3.426162 5.380441 7.020256 42 H 5.078943 2.872484 3.903501 6.380760 5.604760 43 H 4.946234 5.441169 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010260 7.272322 6.979277 45 H 6.352379 6.867429 8.598843 6.902561 4.858209 46 H 4.552325 5.179577 6.189207 4.603478 3.702332 47 H 8.295286 8.715255 10.415148 8.644071 6.871673 48 H 7.033794 7.480615 8.555437 6.964840 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720219 4.288951 6.806563 4.478976 4.968642 22 C 6.648110 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903836 7.786316 1.469629 9.254917 9.154903 25 C 4.861515 4.328649 7.237747 5.529103 5.053338 26 C 9.117625 9.145223 2.510048 10.482711 10.510234 27 C 8.097910 7.561338 2.478921 9.399749 8.933396 28 C 10.310575 10.136684 3.778513 11.668280 11.514815 29 C 9.417323 8.728027 3.758380 10.701998 10.089635 30 C 10.450988 9.955823 4.270741 11.773990 11.330044 31 C 11.795444 11.172362 5.699778 13.103939 12.536799 32 H 2.737324 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602846 5.466097 5.744433 34 H 2.891723 4.130452 4.755225 4.170795 5.125251 35 H 4.566250 3.837879 4.079911 5.586693 4.992766 36 H 3.377547 2.988432 5.339509 4.157673 3.834866 37 H 4.549278 4.619434 4.296255 5.509134 5.565853 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644272 4.777225 7.078293 4.330012 5.335728 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749551 4.879501 7.945257 6.311826 5.509611 45 H 9.243680 9.539408 2.743477 10.610971 10.878286 46 H 7.330816 6.597799 2.663345 8.588021 7.958769 47 H 11.244286 11.168500 4.655468 12.610671 12.545283 48 H 9.755247 8.808425 4.626447 10.985227 10.136968 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029962 8.838847 0.000000 24 C 7.794537 2.538645 9.791053 0.000000 25 C 2.086570 7.652999 5.590020 7.924483 0.000000 26 C 8.852648 3.030027 11.093491 1.402126 9.055867 27 C 7.936018 3.772585 9.744810 1.401826 7.709417 28 C 9.884008 4.412454 12.195323 2.423649 9.872925 29 C 9.069306 4.954923 10.977504 2.423791 8.649438 30 C 9.987136 5.218167 12.148551 2.801346 9.692493 31 C 11.210924 6.623673 13.417954 4.230402 10.765317 32 H 4.929357 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810974 6.127739 4.619756 3.868348 34 H 2.646651 4.575540 5.115137 6.014861 4.133100 35 H 6.382242 4.856900 5.738620 4.878538 6.504965 36 H 6.127433 5.779511 4.325405 6.384901 6.556326 37 H 6.989403 4.637622 5.936475 5.353092 7.577071 38 H 3.679609 5.651650 5.129468 5.596205 3.147044 39 H 4.684175 7.266562 3.374083 7.406546 4.284263 40 H 4.983928 8.500547 2.161516 9.970623 6.271237 41 H 5.760230 9.423685 2.143443 9.829092 5.527623 42 H 1.081255 6.924633 5.119666 8.182867 3.146343 43 H 7.595600 1.080581 9.809716 2.947930 8.457569 44 H 3.131922 8.474922 6.178975 8.491062 1.081304 45 H 9.020369 2.734649 11.339600 2.163448 9.450647 46 H 7.315575 4.032618 8.835644 2.144818 6.981913 47 H 10.746663 5.075066 13.187787 3.407519 10.795594 48 H 9.384198 5.896526 11.128778 3.407726 8.735309 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709787 4.911544 6.804982 6.148336 6.998987 34 H 7.048184 6.464141 8.264043 7.770535 8.588507 35 H 6.211546 4.667545 7.149899 5.852185 7.001061 36 H 7.676280 6.349154 8.732405 7.586828 8.698700 37 H 6.506680 5.546919 7.603054 6.796118 7.734587 38 H 6.924826 5.236874 7.774039 6.310371 7.511398 39 H 8.794848 7.002191 9.678303 8.076348 9.363718 40 H 11.139585 10.224108 12.374203 11.553798 12.569800 41 H 11.209325 9.477704 12.141182 10.556058 11.849047 42 H 9.172761 8.486654 10.285302 9.676573 10.519782 43 H 2.924136 4.318463 4.259328 5.319250 5.300015 44 H 9.621335 8.125470 10.326275 8.943041 10.019318 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398920 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314887 3.267286 0.000000 34 H 9.949091 2.606439 1.780764 0.000000 35 H 8.242558 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501384 4.709217 4.529979 1.776824 37 H 9.043369 2.479274 4.850792 4.872645 1.774743 38 H 8.676864 4.031684 2.579977 3.457966 3.467100 39 H 10.511518 4.295907 4.523060 4.587543 3.519184 40 H 13.926518 4.492674 6.144101 4.649958 6.461708 41 H 12.992838 5.783566 6.598873 6.127115 5.550928 42 H 11.790331 4.886865 3.595791 2.547121 6.814284 43 H 6.634985 5.148146 4.651363 5.356387 5.914035 44 H 10.994498 6.956056 4.761086 5.185180 7.101980 45 H 4.581164 6.839929 5.913920 7.067292 6.678347 46 H 4.599324 5.561079 4.423979 5.957787 3.807842 47 H 2.672071 8.952573 7.694255 9.104416 8.170273 48 H 2.674057 8.040053 6.640298 8.296615 6.069040 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126645 4.676646 2.427350 0.000000 40 H 4.968826 6.162081 6.053185 4.949699 0.000000 41 H 4.497180 6.266446 4.782465 2.502806 4.297323 42 H 6.391010 7.161935 4.508360 5.347400 4.613572 43 H 6.816736 5.600449 6.645074 8.327410 9.339358 44 H 7.239610 8.323976 3.672051 4.670916 7.088256 45 H 7.989366 6.720031 7.451841 9.301083 11.178767 46 H 5.514467 4.932005 4.326711 5.982553 9.464896 47 H 9.719762 8.518004 8.804450 10.736533 13.278716 48 H 7.830874 7.208535 6.397943 8.050633 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468835 7.588593 0.000000 44 H 5.794837 4.163030 9.281444 0.000000 45 H 11.648708 9.217540 2.264318 10.098805 0.000000 46 H 8.457008 7.930455 4.785614 7.373306 4.294283 47 H 13.193133 11.100839 4.711446 11.255879 2.455790 48 H 10.499102 10.081510 6.340751 8.909000 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982091811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3447 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 723. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000001409 -0.000001061 2 9 0.000000119 -0.000001152 -0.000000336 3 9 -0.000000096 0.000000350 -0.000000137 4 8 -0.000000035 0.000000539 0.000000183 5 7 -0.000000164 -0.000000589 0.000001473 6 7 0.000000047 -0.000000020 -0.000000517 7 7 -0.000000232 0.000000155 0.000001574 8 7 -0.000000100 -0.000000690 0.000002144 9 7 -0.000000233 0.000001360 0.000000109 10 6 0.000000015 -0.000000109 0.000000119 11 6 0.000000075 -0.000000098 -0.000000712 12 6 0.000000068 -0.000000661 0.000000516 13 6 -0.000000050 0.000000083 -0.000000212 14 6 0.000000097 0.000000389 -0.000001309 15 6 0.000000174 -0.000000476 -0.000000671 16 6 0.000000052 -0.000000521 -0.000000076 17 6 -0.000000049 0.000000773 0.000000172 18 6 0.000000032 -0.000000477 -0.000000695 19 6 0.000000062 -0.000000413 -0.000000213 20 6 -0.000000187 0.000000844 0.000000087 21 6 0.000000023 -0.000000953 0.000001636 22 6 0.000000253 -0.000001141 -0.000000740 23 6 0.000000114 0.000000308 -0.000000114 24 6 0.000000094 -0.000000060 -0.000000478 25 6 -0.000000321 0.000000236 0.000002320 26 6 0.000000244 -0.000000342 -0.000000618 27 6 -0.000000022 0.000000710 -0.000000368 28 6 -0.000000049 -0.000000016 -0.000000476 29 6 0.000000006 0.000001008 -0.000000017 30 6 -0.000000059 0.000000704 -0.000000230 31 6 -0.000000153 0.000001083 -0.000000046 32 1 0.000000239 -0.000000638 -0.000000952 33 1 0.000000013 -0.000000638 0.000000651 34 1 0.000000050 -0.000001173 0.000000371 35 1 0.000000009 0.000000912 -0.000001083 36 1 0.000000067 0.000000639 -0.000001301 37 1 0.000000144 0.000000302 -0.000001828 38 1 -0.000000183 0.000000708 0.000000792 39 1 -0.000000143 0.000001208 0.000000245 40 1 0.000000140 -0.000000881 -0.000000349 41 1 -0.000000172 0.000001391 0.000000176 42 1 -0.000000013 -0.000001404 0.000001497 43 1 0.000000298 -0.000001564 -0.000000844 44 1 -0.000000325 0.000000439 0.000002657 45 1 0.000000179 -0.000000941 -0.000000714 46 1 -0.000000072 0.000000916 -0.000000198 47 1 0.000000067 -0.000000280 -0.000000491 48 1 -0.000000203 0.000001586 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002657 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000045 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= -4.50D-11 DEPred=-1.16D-11 R= 3.88D+00 Trust test= 3.88D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00122 0.00221 0.00292 0.00360 0.00551 Eigenvalues --- 0.00650 0.00971 0.01238 0.01405 0.01503 Eigenvalues --- 0.01803 0.01884 0.02002 0.02060 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02182 Eigenvalues --- 0.02192 0.02209 0.02212 0.02232 0.02240 Eigenvalues --- 0.02249 0.02270 0.02278 0.02296 0.02450 Eigenvalues --- 0.02462 0.02519 0.02581 0.02905 0.03932 Eigenvalues --- 0.04877 0.04921 0.05415 0.05553 0.05631 Eigenvalues --- 0.05705 0.05851 0.06096 0.06570 0.06597 Eigenvalues --- 0.07031 0.08170 0.08388 0.09299 0.12689 Eigenvalues --- 0.14664 0.15265 0.15436 0.15972 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16034 0.16101 0.16191 0.17017 0.17156 Eigenvalues --- 0.17843 0.18899 0.20114 0.22045 0.22191 Eigenvalues --- 0.22708 0.22980 0.23271 0.23955 0.24171 Eigenvalues --- 0.24388 0.24687 0.24777 0.24984 0.25042 Eigenvalues --- 0.25103 0.25644 0.25856 0.26761 0.27249 Eigenvalues --- 0.28154 0.28929 0.29661 0.31010 0.31836 Eigenvalues --- 0.32507 0.33340 0.33647 0.34458 0.34511 Eigenvalues --- 0.34535 0.34633 0.34804 0.35219 0.35380 Eigenvalues --- 0.35403 0.35418 0.35449 0.35486 0.35543 Eigenvalues --- 0.35615 0.35649 0.35831 0.36036 0.36074 Eigenvalues --- 0.36261 0.41265 0.41810 0.42470 0.42993 Eigenvalues --- 0.43111 0.44913 0.45062 0.45593 0.46492 Eigenvalues --- 0.46761 0.47116 0.47575 0.47649 0.47783 Eigenvalues --- 0.48826 0.49316 0.50150 0.50974 0.52304 Eigenvalues --- 0.53555 0.54257 0.56081 0.56858 0.62138 Eigenvalues --- 0.64114 0.68284 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.96494306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45816 0.54184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.299174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721252 2.571823 2 9 0 -3.563304 -1.081503 1.750260 3 9 0 -7.003147 -1.086614 -1.416456 4 8 0 -0.861109 0.263009 -1.266421 5 7 0 -2.108789 2.032589 0.713264 6 7 0 1.543380 -1.030781 0.240101 7 7 0 -1.804675 2.730434 -0.400535 8 7 0 -3.487967 3.731866 0.714494 9 7 0 8.626441 0.976617 -1.667279 10 6 0 -1.548772 -0.219161 -0.143083 11 6 0 -0.888389 -1.573942 0.260460 12 6 0 -1.411875 0.799742 1.011140 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801921 -2.522867 -0.935995 15 6 0 0.473208 -1.397044 0.874664 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506024 -0.265233 -1.770078 18 6 0 2.642917 -0.977244 1.065333 19 6 0 -5.298926 -1.091088 0.190670 20 6 0 -4.839358 -0.472342 -2.107388 21 6 0 -3.115104 2.640406 1.360347 22 6 0 2.394473 -1.319065 2.371415 23 6 0 -5.715842 -0.882089 -1.115283 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661445 3.737620 -0.355488 26 6 0 5.118846 -0.609073 1.251253 27 6 0 3.995102 -0.122696 -0.828445 28 6 0 6.325096 -0.212488 0.699457 29 6 0 5.196980 0.275513 -1.390839 30 6 0 6.371534 0.234052 -0.628599 31 6 0 7.614821 0.643490 -1.202014 32 1 0 -1.536542 -2.017188 1.023380 33 1 0 -0.351217 1.024852 1.150452 34 1 0 -1.821699 0.405577 1.941213 35 1 0 -0.139624 -2.106770 -1.696430 36 1 0 -1.790439 -2.680093 -1.375165 37 1 0 -0.406721 -3.491410 -0.618865 38 1 0 -1.041923 1.220486 -1.327640 39 1 0 -2.795740 0.047122 -2.527377 40 1 0 -5.987951 -1.412732 0.962342 41 1 0 -5.199577 -0.321590 -3.118695 42 1 0 -3.531528 2.262183 2.283739 43 1 0 3.077078 -1.351393 3.208470 44 1 0 -2.680759 4.500101 -1.121952 45 1 0 5.103982 -0.961215 2.277593 46 1 0 3.079651 -0.093538 -1.408881 47 1 0 7.235634 -0.248719 1.287995 48 1 0 5.233711 0.620622 -2.418719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067109 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118503 4.790246 7 N 5.927957 4.716943 6.528863 2.779975 1.349082 8 N 7.147257 4.924125 6.333655 4.780939 2.188533 9 N 9.349038 12.825962 15.767177 9.522790 11.046594 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665052 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825693 3.020004 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244771 9.960812 4.387881 5.635757 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769021 6.059553 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131825 5.853411 23 C 7.483952 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620262 11.117791 5.178964 6.584039 25 C 7.067919 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709302 12.421250 6.546684 7.714047 27 C 4.969549 8.043540 11.056056 4.891153 6.654292 28 C 6.078417 9.981975 13.523434 7.465408 8.727599 29 C 6.287438 9.404816 12.275958 6.059379 7.803130 30 C 6.763992 10.300032 13.462800 7.260770 8.772185 31 C 8.189153 11.689397 14.721557 8.484710 10.007322 32 H 2.771179 2.347685 6.058261 3.301317 4.101747 33 H 3.279889 3.887673 7.436093 2.584892 2.072613 34 H 3.390626 2.298056 6.352006 3.351413 2.058505 35 H 4.375477 4.965121 6.944570 2.514220 5.178661 36 H 4.786860 3.932788 5.450982 3.088257 5.164518 37 H 3.825537 4.624330 7.066260 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849643 3.386126 6.079311 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175780 6.676122 44 H 8.004257 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684146 12.658763 7.045641 7.964550 46 H 4.894649 7.421933 10.131588 3.959420 5.995317 47 H 6.780631 10.840862 14.517542 8.505537 9.636023 48 H 7.110597 9.882565 12.395962 6.213092 8.106496 6 7 8 9 10 6 N 0.000000 7 N 5.076083 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653108 12.650025 0.000000 10 C 3.219776 2.971847 4.484031 10.357993 0.000000 11 C 2.491774 4.450185 5.925838 10.037606 1.560251 12 C 3.560737 2.423776 3.604928 10.391006 1.545683 13 C 4.661746 3.413566 4.376849 11.802350 1.533383 14 C 3.018270 5.374886 7.004330 10.083411 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512580 4.289724 4.634797 12.902587 2.575382 17 C 5.488475 3.707325 4.706403 12.196289 2.545599 18 C 1.375811 5.972999 7.738640 6.862019 4.427777 19 C 6.842750 5.211846 5.178306 14.200114 3.864622 20 C 6.823627 4.730794 5.240671 13.550679 3.840644 21 C 6.036062 2.196824 1.321908 12.239224 3.590379 22 C 2.313000 6.458715 7.928455 7.772942 4.804339 23 C 7.386168 5.372002 5.440597 14.472753 4.330026 24 C 2.450739 6.681795 8.582092 5.392648 5.533335 25 C 6.385368 1.323068 1.352047 11.694456 4.115735 26 C 3.739549 7.862306 9.654486 4.830679 6.823000 27 C 2.824421 6.477721 8.557723 4.833367 5.586910 28 C 4.872928 8.715731 10.576123 3.508789 7.918820 29 C 4.208939 7.485354 9.581603 3.511291 6.877991 30 C 5.066115 8.551862 10.547434 2.591305 7.948105 31 C 6.461059 9.681148 11.682593 1.162248 9.264823 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940045 2.725272 4.166196 9.409584 2.157530 34 H 4.034930 3.299853 3.917332 11.068465 2.192961 35 H 2.782157 5.277336 7.149379 9.292578 2.821640 36 H 4.055078 5.497627 6.954243 11.043924 2.762719 37 H 3.255059 6.380696 7.965403 10.132149 3.498323 38 H 3.769590 1.929055 4.057150 9.677401 1.932008 39 H 5.258209 3.564523 4.956434 11.492169 2.703829 40 H 7.575517 6.043431 5.725229 15.040091 4.727884 41 H 7.566500 5.313060 5.835534 13.962476 4.710960 42 H 6.385512 3.225927 2.150441 12.848324 3.997231 43 H 3.356522 7.315583 8.669444 7.745191 5.823517 44 H 7.091488 2.102306 2.148093 11.856015 4.950860 45 H 4.102938 8.278296 9.914125 5.632489 7.118247 46 H 2.440839 5.731337 7.891517 5.654987 4.800033 47 H 5.840502 9.667145 11.452929 3.488472 8.900261 48 H 4.838905 7.619925 9.775711 3.493138 7.203182 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543755 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164375 6.685262 8.328178 6.595616 4.727016 27 C 5.209637 5.785358 7.039577 5.365055 4.114400 28 C 7.353955 7.809128 9.428933 7.668568 5.973146 29 C 6.571073 7.051332 8.307922 6.635106 5.499453 30 C 7.534306 7.974347 9.425679 7.691135 6.301630 31 C 8.908447 9.295360 10.723862 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272324 6.979277 45 H 6.352383 6.867406 8.598837 6.902578 4.858212 46 H 4.552322 5.179600 6.189216 4.603462 3.702331 47 H 8.295288 8.715236 10.415142 8.644083 6.871674 48 H 7.033792 7.480631 8.555443 6.964829 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154904 25 C 4.861518 4.328650 7.237744 5.529106 5.053339 26 C 9.117621 9.145221 2.510049 10.482708 10.510233 27 C 8.097914 7.561342 2.478921 9.399752 8.933400 28 C 10.310571 10.136682 3.778513 11.668277 11.514814 29 C 9.417327 8.728031 3.758380 10.702001 10.089639 30 C 10.450988 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172362 5.699779 13.103938 12.536800 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170793 5.125249 35 H 4.566251 3.837881 4.079913 5.586695 4.992769 36 H 3.377548 2.988433 5.339510 4.157675 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644279 4.777229 7.078289 4.330019 5.335733 43 H 7.566084 8.324838 2.218450 8.906870 9.576066 44 H 5.749554 4.879503 7.945254 6.311828 5.509612 45 H 9.243674 9.539404 2.743478 10.610966 10.878283 46 H 7.330824 6.597807 2.663345 8.588028 7.958775 47 H 11.244280 11.168496 4.655468 12.610667 12.545281 48 H 9.755253 8.808431 4.626447 10.985231 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794531 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590021 7.924477 0.000000 26 C 8.852624 3.030027 11.093489 1.402127 9.055843 27 C 7.936030 3.772587 9.744814 1.401826 7.709432 28 C 9.883985 4.412454 12.195321 2.423649 9.872902 29 C 9.069316 4.954925 10.977507 2.423791 8.649450 30 C 9.987130 5.218167 12.148552 2.801346 9.692487 31 C 11.210918 6.623673 13.417955 4.230402 10.765310 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810973 6.127739 4.619752 3.868348 34 H 2.646651 4.575541 5.115135 6.014859 4.133100 35 H 6.382244 4.856901 5.738623 4.878541 6.504967 36 H 6.127436 5.779511 4.325407 6.384903 6.556327 37 H 6.989405 4.637623 5.936477 5.353096 7.577072 38 H 3.679610 5.651650 5.129467 5.596203 3.147045 39 H 4.684177 7.266563 3.374083 7.406546 4.284263 40 H 4.983932 8.500547 2.161516 9.970623 6.271239 41 H 5.760232 9.423687 2.143443 9.829094 5.527623 42 H 1.081255 6.924631 5.119671 8.182861 3.146343 43 H 7.595600 1.080581 9.809717 2.947931 8.457571 44 H 3.131922 8.474922 6.178976 8.491056 1.081304 45 H 9.020332 2.734647 11.339597 2.163448 9.450609 46 H 7.315605 4.032620 8.835650 2.144818 6.981948 47 H 10.746631 5.075065 13.187784 3.407519 10.795560 48 H 9.384220 5.896528 11.128783 3.407726 8.735336 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709769 4.911556 6.804966 6.148346 6.998984 34 H 7.048172 6.464151 8.264032 7.770543 8.588505 35 H 6.211556 4.667537 7.149908 5.852179 7.001063 36 H 7.676290 6.349147 8.732414 7.586823 8.698702 37 H 6.506697 5.546909 7.603069 6.796110 7.734591 38 H 6.924814 5.236884 7.774028 6.310379 7.511396 39 H 8.794846 7.002196 9.678301 8.076352 9.363718 40 H 11.139582 10.224111 12.374200 11.553801 12.569800 41 H 11.209325 9.477707 12.141182 10.556061 11.849048 42 H 9.172738 8.486666 10.285280 9.676582 10.519775 43 H 2.924134 4.318466 4.259327 5.319253 5.300017 44 H 9.621310 8.125486 10.326251 8.943054 10.019311 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314884 3.267285 0.000000 34 H 9.949090 2.606438 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676862 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587542 3.519187 40 H 13.926518 4.492675 6.144100 4.649956 6.461709 41 H 12.992839 5.783568 6.598873 6.127112 5.550931 42 H 11.790324 4.886869 3.595790 2.547121 6.814287 43 H 6.634986 5.148145 4.651365 5.356389 5.914035 44 H 10.994491 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839933 5.913891 7.067271 6.678364 46 H 4.599323 5.561076 4.424007 5.957808 3.807823 47 H 2.672071 8.952574 7.694233 9.104399 8.170286 48 H 2.674057 8.040051 6.640317 8.296629 6.069027 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508361 5.347403 4.613579 43 H 6.816735 5.600449 6.645076 8.327411 9.339358 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989382 6.720059 7.451823 9.301079 11.178762 46 H 5.514452 4.931982 4.326735 5.982561 9.464902 47 H 9.719774 8.518025 8.804435 10.736529 13.278712 48 H 7.830862 7.208519 6.397959 8.050639 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468837 7.588593 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648707 9.217503 2.264312 10.098766 0.000000 46 H 8.457014 7.930483 4.785618 7.373342 4.294283 47 H 13.193131 11.100807 4.711444 11.255843 2.455789 48 H 10.499106 10.081530 6.340755 8.909029 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980495678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3068 1960. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000001352 -0.000000925 2 9 0.000000160 -0.000001161 -0.000000325 3 9 -0.000000033 0.000000359 -0.000000130 4 8 -0.000000101 0.000000666 0.000000253 5 7 -0.000000031 -0.000000421 0.000001135 6 7 0.000000147 -0.000000030 -0.000000632 7 7 -0.000000271 0.000000088 0.000001781 8 7 -0.000000288 -0.000000483 0.000002300 9 7 -0.000000094 0.000001413 0.000000043 10 6 -0.000000015 0.000000010 0.000000024 11 6 0.000000076 -0.000000198 -0.000000782 12 6 -0.000000011 -0.000000585 0.000000593 13 6 -0.000000018 0.000000054 -0.000000012 14 6 0.000000076 0.000000448 -0.000001268 15 6 0.000000049 -0.000000481 -0.000000688 16 6 0.000000093 -0.000000484 -0.000000222 17 6 -0.000000074 0.000000753 0.000000135 18 6 0.000000172 -0.000000445 -0.000000546 19 6 0.000000070 -0.000000416 -0.000000226 20 6 -0.000000093 0.000000863 0.000000070 21 6 0.000000004 -0.000001079 0.000001717 22 6 0.000000198 -0.000001144 -0.000000864 23 6 -0.000000024 0.000000267 -0.000000074 24 6 0.000000046 -0.000000054 -0.000000512 25 6 -0.000000085 -0.000000068 0.000002142 26 6 0.000000074 -0.000000399 -0.000000606 27 6 -0.000000014 0.000000673 -0.000000215 28 6 0.000000065 -0.000000011 -0.000000500 29 6 -0.000000067 0.000001049 -0.000000074 30 6 -0.000000002 0.000000716 -0.000000227 31 6 -0.000000308 0.000001016 0.000000043 32 1 0.000000174 -0.000000653 -0.000000948 33 1 -0.000000013 -0.000000667 0.000000627 34 1 0.000000093 -0.000001166 0.000000379 35 1 0.000000021 0.000000910 -0.000001089 36 1 0.000000070 0.000000636 -0.000001299 37 1 0.000000163 0.000000299 -0.000001820 38 1 -0.000000146 0.000000623 0.000000769 39 1 -0.000000166 0.000001203 0.000000245 40 1 0.000000132 -0.000000873 -0.000000362 41 1 -0.000000171 0.000001388 0.000000183 42 1 -0.000000025 -0.000001448 0.000001518 43 1 0.000000237 -0.000001573 -0.000000892 44 1 -0.000000349 0.000000474 0.000002653 45 1 0.000000191 -0.000000959 -0.000000778 46 1 -0.000000077 0.000000944 -0.000000180 47 1 0.000000071 -0.000000304 -0.000000518 48 1 -0.000000188 0.000001607 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002653 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000026 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= 4.55D-11 DEPred=-1.30D-11 R=-3.50D+00 Trust test=-3.50D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00126 0.00269 0.00300 0.00365 0.00542 Eigenvalues --- 0.00636 0.00974 0.01228 0.01408 0.01499 Eigenvalues --- 0.01803 0.01880 0.01998 0.02058 0.02074 Eigenvalues --- 0.02136 0.02144 0.02172 0.02174 0.02182 Eigenvalues --- 0.02189 0.02209 0.02212 0.02226 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02297 0.02448 Eigenvalues --- 0.02465 0.02517 0.02583 0.02906 0.03930 Eigenvalues --- 0.04866 0.04915 0.05426 0.05550 0.05630 Eigenvalues --- 0.05705 0.05854 0.06066 0.06569 0.06574 Eigenvalues --- 0.07034 0.08121 0.08386 0.09299 0.12667 Eigenvalues --- 0.14613 0.15285 0.15365 0.15969 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16035 0.16099 0.16189 0.17021 0.17161 Eigenvalues --- 0.17732 0.18884 0.20293 0.22045 0.22202 Eigenvalues --- 0.22705 0.22991 0.23239 0.23907 0.24168 Eigenvalues --- 0.24319 0.24687 0.24784 0.24987 0.25038 Eigenvalues --- 0.25109 0.25652 0.25851 0.26731 0.27243 Eigenvalues --- 0.28149 0.28924 0.29657 0.30951 0.31865 Eigenvalues --- 0.32512 0.33311 0.33672 0.34457 0.34512 Eigenvalues --- 0.34536 0.34636 0.34802 0.35234 0.35355 Eigenvalues --- 0.35403 0.35414 0.35433 0.35485 0.35545 Eigenvalues --- 0.35618 0.35651 0.35831 0.36021 0.36064 Eigenvalues --- 0.36275 0.41205 0.41800 0.42462 0.42962 Eigenvalues --- 0.43112 0.44904 0.45075 0.45592 0.46475 Eigenvalues --- 0.46762 0.47116 0.47584 0.47648 0.47777 Eigenvalues --- 0.48838 0.49330 0.50059 0.50948 0.52143 Eigenvalues --- 0.53527 0.54176 0.55946 0.56819 0.62097 Eigenvalues --- 0.64100 0.68113 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.34085394D-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= 1.25568591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.13595 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12838 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.623774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721237 2.571830 2 9 0 -3.563305 -1.081498 1.750261 3 9 0 -7.003143 -1.086625 -1.416460 4 8 0 -0.861108 0.263011 -1.266418 5 7 0 -2.108794 2.032592 0.713262 6 7 0 1.543381 -1.030779 0.240104 7 7 0 -1.804679 2.730436 -0.400538 8 7 0 -3.487979 3.731864 0.714482 9 7 0 8.626443 0.976609 -1.667283 10 6 0 -1.548772 -0.219158 -0.143081 11 6 0 -0.888388 -1.573937 0.260466 12 6 0 -1.411877 0.799748 1.011141 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801919 -2.522865 -0.935987 15 6 0 0.473208 -1.397037 0.874670 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506022 -0.265238 -1.770078 18 6 0 2.642918 -0.977240 1.065335 19 6 0 -5.298925 -1.091091 0.190669 20 6 0 -4.839354 -0.472350 -2.107390 21 6 0 -3.115115 2.640405 1.360340 22 6 0 2.394475 -1.319054 2.371419 23 6 0 -5.715839 -0.882096 -1.115285 24 6 0 3.936047 -0.568144 0.499413 25 6 0 -2.661453 3.737619 -0.355496 26 6 0 5.118854 -0.609106 1.251241 27 6 0 3.995098 -0.122666 -0.828434 28 6 0 6.325104 -0.212524 0.699445 29 6 0 5.196976 0.275541 -1.390830 30 6 0 6.371536 0.234048 -0.628601 31 6 0 7.614823 0.643483 -1.202017 32 1 0 -1.536542 -2.017182 1.023386 33 1 0 -0.351220 1.024860 1.150452 34 1 0 -1.821701 0.405584 1.941214 35 1 0 -0.139622 -2.106768 -1.696423 36 1 0 -1.790437 -2.680093 -1.375157 37 1 0 -0.406717 -3.491407 -0.618855 38 1 0 -1.041924 1.220488 -1.327640 39 1 0 -2.795737 0.047117 -2.527377 40 1 0 -5.987950 -1.412735 0.962340 41 1 0 -5.199572 -0.321602 -3.118698 42 1 0 -3.531540 2.262182 2.283730 43 1 0 3.077080 -1.351376 3.208475 44 1 0 -2.680767 4.500099 -1.121962 45 1 0 5.103994 -0.961276 2.277572 46 1 0 3.079642 -0.093484 -1.408862 47 1 0 7.235647 -0.248782 1.287973 48 1 0 5.233703 0.620674 -2.418702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735255 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067107 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325541 8.705768 3.118504 4.790251 7 N 5.927955 4.716942 6.528866 2.779975 1.349082 8 N 7.147256 4.924120 6.333650 4.780937 2.188533 9 N 9.349038 12.825965 15.767175 9.522790 11.046602 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834250 12 C 3.665050 2.951953 6.380745 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915701 4.113237 6.383480 2.806028 5.017981 15 C 1.748712 4.142423 7.825692 3.020003 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244774 9.960812 4.387881 5.635763 19 C 6.524279 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769015 6.059549 4.199096 1.341949 22 C 1.711967 5.994782 10.134953 5.131823 5.853414 23 C 7.483952 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620264 11.117790 5.178964 6.584046 25 C 7.067917 5.335863 6.576416 4.017949 2.086813 26 C 4.704571 8.709309 12.421251 6.546690 7.714071 27 C 4.969548 8.043537 11.056053 4.891146 6.654281 28 C 6.078417 9.981982 13.523435 7.465413 8.727622 29 C 6.287437 9.404814 12.275955 6.059374 7.803122 30 C 6.763992 10.300035 13.462799 7.260771 8.772192 31 C 8.189152 11.689399 14.721556 8.484710 10.007330 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279887 3.887673 7.436093 2.584891 2.072613 34 H 3.390625 2.298056 6.352008 3.351413 2.058506 35 H 4.375479 4.965120 6.944566 2.514220 5.178660 36 H 4.786861 3.932786 5.450977 3.088259 5.164518 37 H 3.825539 4.624330 7.066257 3.836856 5.931793 38 H 5.200374 4.596735 6.392715 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849643 3.386118 6.079305 4.871493 2.131499 43 H 2.447902 6.803964 11.093737 6.175778 6.676123 44 H 8.004255 6.338987 7.069735 4.613560 3.127904 45 H 4.436944 8.684157 12.658766 7.045650 7.964586 46 H 4.894648 7.421926 10.131582 3.959405 5.995288 47 H 6.780631 10.840872 14.517544 8.505545 9.636054 48 H 7.110596 9.882560 12.395957 6.213082 8.106477 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653115 12.650038 0.000000 10 C 3.219777 2.971847 4.484028 10.357994 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560741 2.423775 3.604928 10.391011 1.545683 13 C 4.661747 3.413567 4.376844 11.802351 1.533383 14 C 3.018268 5.374886 7.004327 10.083408 2.548246 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634791 12.902588 2.575382 17 C 5.488474 3.707327 4.706399 12.196288 2.545599 18 C 1.375811 5.973003 7.738648 6.862018 4.427779 19 C 6.842750 5.211847 5.178300 14.200114 3.864622 20 C 6.823626 4.730796 5.240667 13.550678 3.840644 21 C 6.036067 2.196824 1.321908 12.239236 3.590377 22 C 2.313000 6.458716 7.928460 7.772941 4.804339 23 C 7.386167 5.372004 5.440591 14.472752 4.330026 24 C 2.450739 6.681802 8.582103 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694467 4.115733 26 C 3.739548 7.862330 9.654518 4.830679 6.823007 27 C 2.824422 6.477707 8.557712 4.833366 5.586905 28 C 4.872927 8.715753 10.576154 3.508789 7.918827 29 C 4.208940 7.485343 9.581595 3.511291 6.877988 30 C 5.066115 8.551869 10.547447 2.591305 7.948107 31 C 6.461059 9.681155 11.682606 1.162248 9.264824 32 H 3.327528 4.963802 6.079067 10.931090 2.143289 33 H 2.940051 2.725271 4.166197 9.409591 2.157530 34 H 4.034934 3.299853 3.917332 11.068470 2.192961 35 H 2.782155 5.277336 7.149377 9.292576 2.821639 36 H 4.055076 5.497628 6.954239 11.043921 2.762719 37 H 3.255054 6.380696 7.965400 10.132144 3.498323 38 H 3.769592 1.929056 4.057149 9.677404 1.932008 39 H 5.258208 3.564525 4.956431 11.492167 2.703829 40 H 7.575517 6.043431 5.725223 15.040092 4.727884 41 H 7.566498 5.313063 5.835530 13.962473 4.710959 42 H 6.385517 3.225927 2.150441 12.848337 3.997228 43 H 3.356522 7.315581 8.669448 7.745190 5.823517 44 H 7.091492 2.102306 2.148093 11.856026 4.950859 45 H 4.102935 8.278332 9.914173 5.632489 7.118258 46 H 2.440842 5.731303 7.891485 5.654987 4.800022 47 H 5.840501 9.667177 11.452973 3.488471 8.900270 48 H 4.838907 7.619901 9.775688 3.493137 7.203175 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834277 4.483824 17 C 3.561995 3.640717 1.396149 3.620049 4.910187 18 C 3.670693 4.427414 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852050 5.820566 20 C 4.736070 4.805316 2.440510 4.677358 6.162065 21 C 4.891699 2.531991 3.598991 6.106009 5.423364 22 C 3.911302 4.563770 6.183127 4.754475 2.436720 23 C 5.067111 5.086686 2.796763 5.183713 6.521457 24 C 4.933953 5.543761 7.031996 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164373 6.685281 8.328182 6.595604 4.727015 27 C 5.209638 5.785349 7.039573 5.365062 4.114400 28 C 7.353953 7.809144 9.428937 7.668558 5.973145 29 C 6.571074 7.051326 8.307918 6.635111 5.499453 30 C 7.534305 7.974353 9.425680 7.691132 6.301629 31 C 8.908446 9.295365 10.723863 8.996560 7.712264 32 H 1.094813 2.819713 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230137 3.107019 35 H 2.161937 4.171016 3.544626 1.090888 2.736749 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934116 40 H 5.150159 5.083099 3.426089 5.633023 6.461772 41 H 5.619021 5.714861 3.426162 5.380440 7.020256 42 H 5.078943 2.872484 3.903500 6.380759 5.604761 43 H 4.946234 5.441171 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010261 7.272322 6.979277 45 H 6.352379 6.867433 8.598845 6.902560 4.858209 46 H 4.552325 5.179578 6.189207 4.603479 3.702333 47 H 8.295286 8.715259 10.415149 8.644069 6.871673 48 H 7.033794 7.480617 8.555437 6.964841 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720219 4.288950 6.806565 4.478975 4.968641 22 C 6.648111 7.285492 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786316 1.469629 9.254917 9.154903 25 C 4.861515 4.328649 7.237749 5.529103 5.053338 26 C 9.117626 9.145223 2.510048 10.482712 10.510234 27 C 8.097911 7.561337 2.478921 9.399749 8.933395 28 C 10.310576 10.136684 3.778513 11.668281 11.514815 29 C 9.417324 8.728026 3.758380 10.701998 10.089634 30 C 10.450989 9.955823 4.270741 11.773991 11.330043 31 C 11.795444 11.172361 5.699778 13.103939 12.536798 32 H 2.737325 3.840782 4.307101 3.963154 4.805917 33 H 4.134278 4.488499 3.602848 5.466097 5.744433 34 H 2.891723 4.130452 4.755228 4.170795 5.125251 35 H 4.566249 3.837878 4.079911 5.586691 4.992764 36 H 3.377545 2.988431 5.339508 4.157671 3.834865 37 H 4.549277 4.619434 4.296255 5.509133 5.565852 38 H 4.019691 2.911170 4.912678 5.076487 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644271 4.777224 7.078297 4.330011 5.335727 43 H 7.566085 8.324837 2.218450 8.906871 9.576065 44 H 5.749552 4.879501 7.945259 6.311826 5.509611 45 H 9.243682 9.539408 2.743477 10.610972 10.878286 46 H 7.330816 6.597798 2.663345 8.588021 7.958767 47 H 11.244287 11.168501 4.655468 12.610673 12.545283 48 H 9.755247 8.808424 4.626447 10.985226 10.136966 21 22 23 24 25 21 C 0.000000 22 C 6.859678 0.000000 23 C 5.029961 8.838848 0.000000 24 C 7.794541 2.538645 9.791053 0.000000 25 C 2.086570 7.653000 5.590020 7.924485 0.000000 26 C 8.852653 3.030028 11.093492 1.402126 9.055871 27 C 7.936020 3.772585 9.744810 1.401826 7.709419 28 C 9.884013 4.412454 12.195323 2.423649 9.872930 29 C 9.069309 4.954923 10.977504 2.423791 8.649440 30 C 9.987141 5.218166 12.148551 2.801345 9.692497 31 C 11.210929 6.623672 13.417954 4.230402 10.765321 32 H 4.929356 4.213961 4.829997 5.685374 6.023659 33 H 3.208294 3.810976 6.127739 4.619759 3.868348 34 H 2.646651 4.575543 5.115137 6.014865 4.133100 35 H 6.382242 4.856900 5.738618 4.878538 6.504966 36 H 6.127432 5.779511 4.325403 6.384900 6.556326 37 H 6.989403 4.637621 5.936474 5.353091 7.577071 38 H 3.679609 5.651650 5.129468 5.596205 3.147044 39 H 4.684174 7.266562 3.374083 7.406545 4.284262 40 H 4.983927 8.500549 2.161516 9.970624 6.271237 41 H 5.760229 9.423686 2.143443 9.829091 5.527623 42 H 1.081255 6.924637 5.119664 8.182872 3.146343 43 H 7.595604 1.080581 9.809717 2.947930 8.457571 44 H 3.131922 8.474924 6.178975 8.491064 1.081304 45 H 9.020375 2.734649 11.339601 2.163448 9.450652 46 H 7.315575 4.032618 8.835643 2.144818 6.981912 47 H 10.746670 5.075065 13.187788 3.407519 10.795600 48 H 9.384201 5.896526 11.128777 3.407725 8.735310 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709792 4.911546 6.804986 6.148339 6.998991 34 H 7.048189 6.464143 8.264048 7.770538 8.588510 35 H 6.211545 4.667545 7.149898 5.852185 7.001061 36 H 7.676279 6.349154 8.732404 7.586828 8.698699 37 H 6.506677 5.546919 7.603052 6.796117 7.734586 38 H 6.924827 5.236874 7.774040 6.310372 7.511399 39 H 8.794847 7.002190 9.678302 8.076347 9.363717 40 H 11.139586 10.224109 12.374204 11.553798 12.569801 41 H 11.209325 9.477702 12.141181 10.556056 11.849046 42 H 9.172767 8.486657 10.285308 9.676576 10.519787 43 H 2.924136 4.318463 4.259328 5.319250 5.300015 44 H 9.621339 8.125471 10.326280 8.943043 10.019321 45 H 1.085173 3.402968 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314891 3.267285 0.000000 34 H 9.949095 2.606438 1.780764 0.000000 35 H 8.242557 3.058884 4.237519 4.730085 0.000000 36 H 9.976726 2.501384 4.709217 4.529978 1.776824 37 H 9.043367 2.479274 4.850793 4.872645 1.774743 38 H 8.676865 4.031684 2.579977 3.457966 3.467100 39 H 10.511517 4.295907 4.523060 4.587543 3.519183 40 H 13.926518 4.492674 6.144101 4.649958 6.461706 41 H 12.992836 5.783567 6.598873 6.127114 5.550926 42 H 11.790336 4.886864 3.595792 2.547121 6.814283 43 H 6.634984 5.148146 4.651365 5.356390 5.914035 44 H 10.994502 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839929 5.913924 7.067297 6.678346 46 H 4.599323 5.561079 4.423980 5.957789 3.807843 47 H 2.672071 8.952572 7.694260 9.104421 8.170272 48 H 2.674057 8.040053 6.640300 8.296617 6.069040 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968824 6.162079 6.053185 4.949699 0.000000 41 H 4.497179 6.266445 4.782465 2.502806 4.297323 42 H 6.391008 7.161935 4.508360 5.347399 4.613571 43 H 6.816736 5.600448 6.645074 8.327410 9.339360 44 H 7.239610 8.323976 3.672051 4.670916 7.088256 45 H 7.989364 6.720028 7.451842 9.301083 11.178769 46 H 5.514468 4.932006 4.326710 5.982551 9.464896 47 H 9.719760 8.518001 8.804452 10.736532 13.278718 48 H 7.830874 7.208535 6.397943 8.050632 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468836 7.588598 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648708 9.217547 2.264318 10.098809 0.000000 46 H 8.457007 7.930456 4.785614 7.373305 4.294283 47 H 13.193132 11.100847 4.711446 11.255884 2.455790 48 H 10.499100 10.081513 6.340751 8.909001 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981276850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3399 473. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3408. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1622 967. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 -0.000001382 -0.000001021 2 9 0.000000130 -0.000001158 -0.000000330 3 9 -0.000000065 0.000000356 -0.000000128 4 8 -0.000000063 0.000000543 0.000000198 5 7 -0.000000160 -0.000000639 0.000001492 6 7 -0.000000044 -0.000000040 -0.000000518 7 7 -0.000000151 0.000000162 0.000001541 8 7 -0.000000008 -0.000000702 0.000002198 9 7 -0.000000254 0.000001359 0.000000119 10 6 0.000000038 -0.000000115 0.000000091 11 6 0.000000094 -0.000000113 -0.000000684 12 6 0.000000066 -0.000000687 0.000000520 13 6 -0.000000032 0.000000104 -0.000000170 14 6 0.000000106 0.000000406 -0.000001304 15 6 0.000000264 -0.000000473 -0.000000747 16 6 0.000000046 -0.000000518 -0.000000075 17 6 -0.000000081 0.000000764 0.000000138 18 6 -0.000000017 -0.000000452 -0.000000756 19 6 0.000000064 -0.000000413 -0.000000215 20 6 -0.000000168 0.000000846 0.000000097 21 6 -0.000000067 -0.000000869 0.000001609 22 6 0.000000247 -0.000001188 -0.000000698 23 6 0.000000075 0.000000304 -0.000000137 24 6 0.000000090 -0.000000056 -0.000000464 25 6 -0.000000448 0.000000233 0.000002320 26 6 0.000000260 -0.000000361 -0.000000569 27 6 -0.000000061 0.000000714 -0.000000403 28 6 -0.000000026 -0.000000025 -0.000000441 29 6 -0.000000025 0.000001018 -0.000000053 30 6 -0.000000039 0.000000709 -0.000000222 31 6 -0.000000061 0.000001105 -0.000000086 32 1 0.000000217 -0.000000639 -0.000000959 33 1 0.000000020 -0.000000633 0.000000648 34 1 0.000000058 -0.000001177 0.000000371 35 1 0.000000008 0.000000909 -0.000001078 36 1 0.000000067 0.000000639 -0.000001299 37 1 0.000000144 0.000000314 -0.000001827 38 1 -0.000000177 0.000000705 0.000000796 39 1 -0.000000138 0.000001209 0.000000244 40 1 0.000000138 -0.000000879 -0.000000352 41 1 -0.000000172 0.000001391 0.000000181 42 1 0.000000008 -0.000001412 0.000001467 43 1 0.000000319 -0.000001565 -0.000000815 44 1 -0.000000312 0.000000424 0.000002663 45 1 0.000000169 -0.000000943 -0.000000724 46 1 -0.000000083 0.000000912 -0.000000187 47 1 0.000000072 -0.000000280 -0.000000490 48 1 -0.000000205 0.000001590 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000045 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= -3.18D-11 DEPred=-3.62D-12 R= 8.78D+00 Trust test= 8.78D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00121 0.00229 0.00288 0.00360 0.00547 Eigenvalues --- 0.00645 0.00970 0.01233 0.01408 0.01503 Eigenvalues --- 0.01804 0.01885 0.02001 0.02060 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02182 Eigenvalues --- 0.02193 0.02208 0.02212 0.02233 0.02240 Eigenvalues --- 0.02249 0.02270 0.02278 0.02296 0.02452 Eigenvalues --- 0.02464 0.02518 0.02576 0.02904 0.03931 Eigenvalues --- 0.04873 0.04920 0.05413 0.05553 0.05631 Eigenvalues --- 0.05705 0.05850 0.06097 0.06568 0.06596 Eigenvalues --- 0.07034 0.08184 0.08388 0.09300 0.12679 Eigenvalues --- 0.14663 0.15278 0.15399 0.15973 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16035 0.16101 0.16189 0.17030 0.17148 Eigenvalues --- 0.17831 0.18903 0.20120 0.22047 0.22196 Eigenvalues --- 0.22713 0.22998 0.23267 0.23954 0.24177 Eigenvalues --- 0.24378 0.24686 0.24775 0.24984 0.25039 Eigenvalues --- 0.25111 0.25633 0.25856 0.26759 0.27232 Eigenvalues --- 0.28142 0.28923 0.29658 0.31004 0.31833 Eigenvalues --- 0.32533 0.33331 0.33672 0.34458 0.34511 Eigenvalues --- 0.34531 0.34638 0.34803 0.35223 0.35383 Eigenvalues --- 0.35403 0.35415 0.35462 0.35486 0.35542 Eigenvalues --- 0.35617 0.35661 0.35830 0.36026 0.36078 Eigenvalues --- 0.36235 0.41271 0.41799 0.42474 0.42994 Eigenvalues --- 0.43137 0.44920 0.45091 0.45610 0.46486 Eigenvalues --- 0.46751 0.47048 0.47551 0.47652 0.47772 Eigenvalues --- 0.48825 0.49317 0.50060 0.50871 0.52297 Eigenvalues --- 0.53555 0.54250 0.56049 0.56874 0.62025 Eigenvalues --- 0.64109 0.68360 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.68433550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21405704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64963 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 -0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00001 0.00001 3.12605 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 0.00000 0.00000 -0.99422 D11 1.08934 0.00000 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0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.162206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721254 2.571816 2 9 0 -3.563305 -1.081515 1.750253 3 9 0 -7.003146 -1.086605 -1.416465 4 8 0 -0.861108 0.263020 -1.266416 5 7 0 -2.108792 2.032585 0.713281 6 7 0 1.543381 -1.030783 0.240095 7 7 0 -1.804681 2.730437 -0.400515 8 7 0 -3.487972 3.731861 0.714523 9 7 0 8.626447 0.976598 -1.667286 10 6 0 -1.548772 -0.219159 -0.143083 11 6 0 -0.888389 -1.573942 0.260452 12 6 0 -1.411876 0.799737 1.011148 13 6 0 -3.027571 -0.455751 -0.472384 14 6 0 -0.801920 -2.522859 -0.936009 15 6 0 0.473208 -1.397046 0.874657 16 6 0 -3.961896 -0.872441 0.475503 17 6 0 -3.506023 -0.265221 -1.770079 18 6 0 2.642917 -0.977243 1.065329 19 6 0 -5.298926 -1.091089 0.190662 20 6 0 -4.839356 -0.472327 -2.107391 21 6 0 -3.115107 2.640396 1.360369 22 6 0 2.394471 -1.319065 2.371411 23 6 0 -5.715842 -0.882081 -1.115290 24 6 0 3.936046 -0.568144 0.499409 25 6 0 -2.661451 3.737622 -0.355459 26 6 0 5.118836 -0.609008 1.251271 27 6 0 3.995116 -0.122761 -0.828469 28 6 0 6.325087 -0.212429 0.699475 29 6 0 5.196995 0.275441 -1.390865 30 6 0 6.371538 0.234043 -0.628604 31 6 0 7.614826 0.643475 -1.202020 32 1 0 -1.536541 -2.017192 1.023369 33 1 0 -0.351219 1.024847 1.150461 34 1 0 -1.821700 0.405565 1.941218 35 1 0 -0.139623 -2.106757 -1.696441 36 1 0 -1.790438 -2.680084 -1.375180 37 1 0 -0.406718 -3.491404 -0.618885 38 1 0 -1.041926 1.220497 -1.327630 39 1 0 -2.795739 0.047141 -2.527375 40 1 0 -5.987951 -1.412740 0.962331 41 1 0 -5.199575 -0.321568 -3.118698 42 1 0 -3.531529 2.262167 2.283759 43 1 0 3.077075 -1.351397 3.208467 44 1 0 -2.680767 4.500109 -1.121918 45 1 0 5.103962 -0.961093 2.277631 46 1 0 3.079673 -0.093651 -1.408922 47 1 0 7.235616 -0.248609 1.288029 48 1 0 5.233735 0.620498 -2.418763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067099 3.590060 6.182222 2.933816 0.000000 6 N 2.560281 5.325542 8.705770 3.118504 4.790250 7 N 5.927950 4.716941 6.528860 2.779975 1.349082 8 N 7.147247 4.924123 6.333654 4.780940 2.188533 9 N 9.349040 12.825968 15.767177 9.522793 11.046609 10 C 3.857075 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665044 2.951953 6.380744 2.403894 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905473 14 C 3.915703 4.113238 6.383484 2.806028 5.017982 15 C 1.748712 4.142423 7.825694 3.020003 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387879 5.635756 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947517 3.769020 6.059554 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131820 5.853404 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178963 6.584041 25 C 7.067911 5.335864 6.576414 4.017952 2.086814 26 C 4.704571 8.709295 12.421247 6.546672 7.714017 27 C 4.969551 8.043553 11.056061 4.891169 6.654337 28 C 6.078418 9.981971 13.523431 7.465399 8.727577 29 C 6.287440 9.404829 12.275963 6.059394 7.803173 30 C 6.763994 10.300037 13.462801 7.260772 8.772195 31 C 8.189154 11.689402 14.721558 8.484713 10.007335 32 H 2.771178 2.347685 6.058264 3.301317 4.101746 33 H 3.279879 3.887674 7.436093 2.584891 2.072613 34 H 3.390617 2.298057 6.352007 3.351413 2.058505 35 H 4.375480 4.965121 6.944569 2.514221 5.178662 36 H 4.786863 3.932786 5.450982 3.088259 5.164519 37 H 3.825543 4.624330 7.066262 3.836856 5.931793 38 H 5.200371 4.596735 6.392711 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849632 3.386126 6.079314 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175776 6.676115 44 H 8.004249 6.338988 7.069731 4.613563 3.127905 45 H 4.436945 8.684132 12.658759 7.045622 7.964491 46 H 4.894651 7.421955 10.131597 3.959455 5.995398 47 H 6.780631 10.840852 14.517536 8.505521 9.635982 48 H 7.110598 9.882584 12.395970 6.213116 8.106565 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653125 12.650045 0.000000 10 C 3.219778 2.971847 4.484031 10.357997 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391016 1.545683 13 C 4.661747 3.413565 4.376849 11.802353 1.533383 14 C 3.018269 5.374887 7.004331 10.083405 2.548246 15 C 1.296953 4.883745 6.482459 8.864026 2.551787 16 C 5.512582 4.289722 4.634796 12.902591 2.575382 17 C 5.488476 3.707322 4.706403 12.196290 2.545599 18 C 1.375811 5.972999 7.738638 6.862019 4.427777 19 C 6.842751 5.211843 5.178304 14.200117 3.864622 20 C 6.823628 4.730791 5.240671 13.550680 3.840644 21 C 6.036065 2.196824 1.321908 12.239241 3.590379 22 C 2.313000 6.458709 7.928447 7.772944 4.804336 23 C 7.386169 5.371999 5.440595 14.472754 4.330026 24 C 2.450739 6.681799 8.582095 5.392648 5.533336 25 C 6.385373 1.323068 1.352047 11.694477 4.115735 26 C 3.739552 7.862276 9.654449 4.830679 6.822991 27 C 2.824418 6.477772 8.557776 4.833366 5.586926 28 C 4.872930 8.715708 10.576094 3.508789 7.918813 29 C 4.208937 7.485403 9.581657 3.511291 6.878006 30 C 5.066115 8.551875 10.547448 2.591305 7.948109 31 C 6.461059 9.681163 11.682610 1.162248 9.264827 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940048 2.725273 4.166196 9.409596 2.157530 34 H 4.034932 3.299853 3.917331 11.068475 2.192961 35 H 2.782157 5.277337 7.149381 9.292572 2.821640 36 H 4.055078 5.497628 6.954244 11.043918 2.762719 37 H 3.255056 6.380697 7.965404 10.132139 3.498323 38 H 3.769593 1.929056 4.057152 9.677411 1.932007 39 H 5.258210 3.564521 4.956435 11.492169 2.703829 40 H 7.575518 6.043427 5.725227 15.040095 4.727884 41 H 7.566501 5.313056 5.835534 13.962475 4.710959 42 H 6.385514 3.225927 2.150441 12.848339 3.997232 43 H 3.356522 7.315576 8.669435 7.745195 5.823514 44 H 7.091493 2.102306 2.148093 11.856038 4.950860 45 H 4.102944 8.278237 9.914053 5.632488 7.118230 46 H 2.440833 5.731429 7.891611 5.654987 4.800063 47 H 5.840505 9.667102 11.452877 3.488472 8.900248 48 H 4.838901 7.620005 9.775799 3.493138 7.203204 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159873 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820567 20 C 4.736073 4.805315 2.440510 4.677362 6.162067 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911301 4.563761 6.183124 4.754478 2.436720 23 C 5.067114 5.086686 2.796763 5.183717 6.521458 24 C 4.933953 5.543757 7.031996 5.322561 3.580382 25 C 5.633455 3.472783 4.210950 6.556563 6.140367 26 C 6.164379 6.685239 8.328171 6.595633 4.727018 27 C 5.209634 5.785392 7.039589 5.365034 4.114398 28 C 7.353957 7.809111 9.428927 7.668580 5.973147 29 C 6.571070 7.051364 8.307932 6.635086 5.499451 30 C 7.534306 7.974355 9.425681 7.691131 6.301630 31 C 8.908446 9.295369 10.723865 8.996557 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573191 34 H 2.759437 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735697 3.771430 3.741288 39 H 3.746715 3.873322 2.128294 3.621141 4.934118 40 H 5.150161 5.083099 3.426089 5.633026 6.461774 41 H 5.619023 5.714859 3.426162 5.380445 7.020257 42 H 5.078946 2.872484 3.903508 6.380764 5.604760 43 H 4.946233 5.441165 7.184535 5.796172 3.496981 44 H 6.482103 4.455649 5.010262 7.272325 6.979278 45 H 6.352390 6.867361 8.598825 6.902611 4.858217 46 H 4.552316 5.179662 6.189237 4.603419 3.702328 47 H 8.295292 8.715206 10.415132 8.644104 6.871676 48 H 7.033787 7.480680 8.555460 6.964796 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720224 4.288954 6.806556 4.478980 4.968646 22 C 6.648108 7.285490 1.372740 7.999751 8.550140 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786317 1.469629 9.254918 9.154904 25 C 4.861516 4.328649 7.237743 5.529103 5.053336 26 C 9.117615 9.145214 2.510049 10.482703 10.510228 27 C 8.097925 7.561350 2.478922 9.399761 8.933406 28 C 10.310567 10.136676 3.778514 11.668274 11.514809 29 C 9.417337 8.728038 3.758380 10.702009 10.089644 30 C 10.450991 9.955825 4.270742 11.773993 11.330045 31 C 11.795447 11.172363 5.699779 13.103941 12.536800 32 H 2.737327 3.840784 4.307101 3.963157 4.805919 33 H 4.134278 4.488498 3.602840 5.466096 5.744433 34 H 2.891723 4.130451 4.755222 4.170795 5.125250 35 H 4.566250 3.837881 4.079915 5.586694 4.992768 36 H 3.377547 2.988435 5.339511 4.157674 3.834870 37 H 4.549279 4.619437 4.296260 5.509136 5.565857 38 H 4.019689 2.911167 4.912676 5.076484 4.230148 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644280 4.777232 7.078286 4.330021 5.335736 43 H 7.566082 8.324835 2.218451 8.906869 9.576064 44 H 5.749552 4.879501 7.945253 6.311824 5.509608 45 H 9.243663 9.539394 2.743480 10.610958 10.878276 46 H 7.330843 6.597823 2.663345 8.588043 7.958787 47 H 11.244271 11.168487 4.655468 12.610659 12.545273 48 H 9.755269 8.808443 4.626447 10.985244 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794533 2.538646 9.791054 0.000000 25 C 2.086571 7.652990 5.590018 7.924481 0.000000 26 C 8.852590 3.030026 11.093486 1.402127 9.055808 27 C 7.936077 3.772590 9.744820 1.401826 7.709487 28 C 9.883960 4.412454 12.195317 2.423649 9.872875 29 C 9.069363 4.954927 10.977514 2.423792 8.649505 30 C 9.987141 5.218169 12.148553 2.801346 9.692501 31 C 11.210932 6.623675 13.417956 4.230403 10.765328 32 H 4.929358 4.213960 4.830000 5.685374 6.023660 33 H 3.208293 3.810965 6.127738 4.619754 3.868349 34 H 2.646650 4.575534 5.115136 6.014861 4.133100 35 H 6.382245 4.856904 5.738622 4.878541 6.504969 36 H 6.127437 5.779514 4.325407 6.384903 6.556329 37 H 6.989406 4.637628 5.936478 5.353095 7.577073 38 H 3.679611 5.651646 5.129465 5.596205 3.147046 39 H 4.684178 7.266561 3.374083 7.406546 4.284263 40 H 4.983932 8.500547 2.161516 9.970625 6.271236 41 H 5.760233 9.423685 2.143443 9.829093 5.527621 42 H 1.081255 6.924622 5.119674 8.182862 3.146343 43 H 7.595591 1.080581 9.809716 2.947933 8.457563 44 H 3.131922 8.474915 6.178972 8.491060 1.081304 45 H 9.020265 2.734644 11.339590 2.163449 9.450541 46 H 7.315688 4.032623 8.835662 2.144818 6.982045 47 H 10.746583 5.075063 13.187778 3.407519 10.795510 48 H 9.384295 5.896531 11.128792 3.407726 8.735426 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133303 8.072625 7.511671 8.386584 33 H 5.709741 4.911597 6.804946 6.148384 6.998993 34 H 7.048150 6.464181 8.264017 7.770572 8.588512 35 H 6.211574 4.667513 7.149921 5.852157 7.001060 36 H 7.676305 6.349128 8.732425 7.586804 8.698699 37 H 6.506723 5.546875 7.603088 6.796078 7.734585 38 H 6.924797 5.236916 7.774015 6.310409 7.511403 39 H 8.794839 7.002203 9.678295 8.076359 9.363718 40 H 11.139578 10.224120 12.374197 11.553809 12.569803 41 H 11.209320 9.477711 12.141177 10.556065 11.849047 42 H 9.172704 8.486709 10.285254 9.676625 10.519785 43 H 2.924131 4.318471 4.259327 5.319259 5.300020 44 H 9.621274 8.125543 10.326223 8.943114 10.019327 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147555 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314895 3.267284 0.000000 34 H 9.949098 2.606437 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501385 4.709216 4.529978 1.776824 37 H 9.043364 2.479274 4.850792 4.872645 1.774743 38 H 8.676871 4.031684 2.579978 3.457966 3.467101 39 H 10.511519 4.295909 4.523059 4.587542 3.519187 40 H 13.926521 4.492677 6.144101 4.649958 6.461708 41 H 12.992838 5.783570 6.598872 6.127113 5.550930 42 H 11.790337 4.886868 3.595789 2.547120 6.814288 43 H 6.634990 5.148144 4.651357 5.356382 5.914038 44 H 10.994511 6.956057 4.761087 5.185180 7.101983 45 H 4.581163 6.839941 5.913837 7.067228 6.678397 46 H 4.599323 5.561069 4.424081 5.957861 3.807772 47 H 2.672071 8.952579 7.694197 9.104370 8.170308 48 H 2.674057 8.040045 6.640374 8.296673 6.068991 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807059 0.000000 39 H 3.126649 4.676650 2.427347 0.000000 40 H 4.968826 6.162082 6.053183 4.949699 0.000000 41 H 4.497184 6.266450 4.782461 2.502806 4.297323 42 H 6.391015 7.161939 4.508362 5.347405 4.613581 43 H 6.816737 5.600453 6.645072 8.327409 9.339358 44 H 7.239613 8.323979 3.672053 4.670916 7.088254 45 H 7.989412 6.720110 7.451790 9.301069 11.178754 46 H 5.514413 4.931917 4.326797 5.982577 9.464917 47 H 9.719794 8.518058 8.804411 10.736519 13.278705 48 H 7.830831 7.208468 6.398007 8.050651 11.895045 41 42 43 44 45 41 H 0.000000 42 H 6.216479 0.000000 43 H 10.468835 7.588582 0.000000 44 H 5.794834 4.163030 9.281439 0.000000 45 H 11.648701 9.217437 2.264301 10.098696 0.000000 46 H 8.457023 7.930559 4.785625 7.373444 4.294284 47 H 13.193125 11.100760 4.711441 11.255791 2.455788 48 H 10.499113 10.081599 6.340762 8.909127 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979402800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3364 1632. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000238 -0.000001322 -0.000000914 2 9 0.000000170 -0.000001165 -0.000000360 3 9 -0.000000018 0.000000356 -0.000000124 4 8 -0.000000145 0.000000642 0.000000162 5 7 -0.000000069 -0.000000530 0.000001154 6 7 0.000000239 -0.000000074 -0.000000651 7 7 -0.000000090 0.000000107 0.000001643 8 7 -0.000000215 -0.000000482 0.000002278 9 7 -0.000000059 0.000001429 0.000000025 10 6 0.000000071 0.000000033 0.000000061 11 6 0.000000127 -0.000000306 -0.000000766 12 6 -0.000000013 -0.000000576 0.000000587 13 6 -0.000000011 0.000000067 0.000000025 14 6 0.000000043 0.000000465 -0.000001261 15 6 -0.000000010 -0.000000392 -0.000000630 16 6 0.000000048 -0.000000509 -0.000000147 17 6 -0.000000106 0.000000750 0.000000069 18 6 0.000000159 -0.000000373 -0.000000553 19 6 0.000000090 -0.000000405 -0.000000236 20 6 -0.000000123 0.000000853 0.000000090 21 6 -0.000000061 -0.000000929 0.000001699 22 6 0.000000243 -0.000001171 -0.000000878 23 6 -0.000000015 0.000000280 -0.000000089 24 6 0.000000012 -0.000000060 -0.000000541 25 6 -0.000000261 -0.000000127 0.000002306 26 6 0.000000055 -0.000000402 -0.000000576 27 6 -0.000000037 0.000000650 -0.000000199 28 6 0.000000085 -0.000000057 -0.000000441 29 6 -0.000000143 0.000001073 -0.000000071 30 6 -0.000000029 0.000000712 -0.000000225 31 6 -0.000000253 0.000001031 0.000000020 32 1 0.000000142 -0.000000674 -0.000000963 33 1 -0.000000040 -0.000000635 0.000000626 34 1 0.000000083 -0.000001173 0.000000386 35 1 0.000000032 0.000000923 -0.000001102 36 1 0.000000065 0.000000644 -0.000001297 37 1 0.000000157 0.000000310 -0.000001813 38 1 -0.000000094 0.000000655 0.000000772 39 1 -0.000000144 0.000001192 0.000000247 40 1 0.000000140 -0.000000873 -0.000000362 41 1 -0.000000171 0.000001387 0.000000184 42 1 -0.000000040 -0.000001459 0.000001521 43 1 0.000000238 -0.000001592 -0.000000916 44 1 -0.000000325 0.000000436 0.000002653 45 1 0.000000190 -0.000000977 -0.000000801 46 1 -0.000000065 0.000000958 -0.000000165 47 1 0.000000094 -0.000000308 -0.000000513 48 1 -0.000000186 0.000001615 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002653 RMS 0.000000729 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 0.000000043 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= 3.59D-11 DEPred=-2.16D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00146 0.00255 0.00297 0.00363 0.00539 Eigenvalues --- 0.00636 0.00973 0.01231 0.01418 0.01500 Eigenvalues --- 0.01803 0.01883 0.02001 0.02059 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02175 0.02182 Eigenvalues --- 0.02191 0.02209 0.02212 0.02228 0.02239 Eigenvalues --- 0.02250 0.02270 0.02278 0.02296 0.02453 Eigenvalues --- 0.02461 0.02517 0.02591 0.02901 0.03927 Eigenvalues --- 0.04858 0.04914 0.05424 0.05552 0.05631 Eigenvalues --- 0.05705 0.05844 0.06076 0.06569 0.06577 Eigenvalues --- 0.07039 0.08147 0.08386 0.09302 0.12664 Eigenvalues --- 0.14598 0.15231 0.15327 0.15970 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16037 0.16101 0.16187 0.17008 0.17157 Eigenvalues --- 0.17779 0.18901 0.20271 0.22048 0.22208 Eigenvalues --- 0.22708 0.23004 0.23240 0.23921 0.24169 Eigenvalues --- 0.24338 0.24686 0.24786 0.24987 0.25038 Eigenvalues --- 0.25107 0.25641 0.25853 0.26742 0.27223 Eigenvalues --- 0.28095 0.28919 0.29655 0.30947 0.31850 Eigenvalues --- 0.32513 0.33311 0.33695 0.34457 0.34508 Eigenvalues --- 0.34529 0.34637 0.34802 0.35240 0.35361 Eigenvalues --- 0.35402 0.35411 0.35434 0.35486 0.35544 Eigenvalues --- 0.35617 0.35651 0.35831 0.36023 0.36065 Eigenvalues --- 0.36250 0.41258 0.41809 0.42463 0.42973 Eigenvalues --- 0.43109 0.44898 0.45005 0.45607 0.46461 Eigenvalues --- 0.46756 0.47046 0.47572 0.47653 0.47769 Eigenvalues --- 0.48847 0.49279 0.50024 0.50870 0.52269 Eigenvalues --- 0.53543 0.54214 0.55927 0.56832 0.61960 Eigenvalues --- 0.64065 0.68141 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.47651514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45818973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87441 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.800506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721242 2.571826 2 9 0 -3.563304 -1.081502 1.750260 3 9 0 -7.003145 -1.086620 -1.416458 4 8 0 -0.861109 0.263013 -1.266419 5 7 0 -2.108793 2.032590 0.713265 6 7 0 1.543381 -1.030780 0.240101 7 7 0 -1.804679 2.730436 -0.400534 8 7 0 -3.487976 3.731864 0.714492 9 7 0 8.626444 0.976608 -1.667281 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888389 -1.573939 0.260461 12 6 0 -1.411876 0.799745 1.011142 13 6 0 -3.027571 -0.455754 -0.472381 14 6 0 -0.801919 -2.522863 -0.935995 15 6 0 0.473208 -1.397040 0.874666 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506023 -0.265234 -1.770078 18 6 0 2.642918 -0.977242 1.065334 19 6 0 -5.298925 -1.091090 0.190669 20 6 0 -4.839356 -0.472344 -2.107389 21 6 0 -3.115111 2.640404 1.360347 22 6 0 2.394474 -1.319059 2.371416 23 6 0 -5.715841 -0.882092 -1.115284 24 6 0 3.936046 -0.568145 0.499412 25 6 0 -2.661452 3.737619 -0.355488 26 6 0 5.118849 -0.609081 1.251250 27 6 0 3.995103 -0.122691 -0.828443 28 6 0 6.325099 -0.212499 0.699454 29 6 0 5.196981 0.275515 -1.390838 30 6 0 6.371537 0.234047 -0.628600 31 6 0 7.614824 0.643483 -1.202016 32 1 0 -1.536542 -2.017185 1.023380 33 1 0 -0.351219 1.024857 1.150452 34 1 0 -1.821699 0.405580 1.941214 35 1 0 -0.139622 -2.106764 -1.696429 36 1 0 -1.790437 -2.680090 -1.375165 37 1 0 -0.406716 -3.491405 -0.618865 38 1 0 -1.041925 1.220490 -1.327639 39 1 0 -2.795739 0.047122 -2.527377 40 1 0 -5.987950 -1.412736 0.962341 41 1 0 -5.199575 -0.321594 -3.118696 42 1 0 -3.531535 2.262180 2.283737 43 1 0 3.077078 -1.351384 3.208472 44 1 0 -2.680767 4.500101 -1.121952 45 1 0 5.103985 -0.961229 2.277588 46 1 0 3.079651 -0.093528 -1.408878 47 1 0 7.235639 -0.248736 1.287990 48 1 0 5.233712 0.620628 -2.418717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067105 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705769 3.118505 4.790250 7 N 5.927954 4.716942 6.528864 2.779975 1.349082 8 N 7.147254 4.924122 6.333652 4.780938 2.188533 9 N 9.349038 12.825964 15.767177 9.522792 11.046602 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834250 12 C 3.665049 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383482 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020004 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387882 5.635760 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390010 4.108629 2.353020 4.132122 4.656905 21 C 5.947524 3.769017 6.059551 4.199097 1.341949 22 C 1.711967 5.994779 10.134952 5.131824 5.853411 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117791 5.178965 6.584044 25 C 7.067916 5.335864 6.576415 4.017950 2.086813 26 C 4.704571 8.709304 12.421250 6.546686 7.714056 27 C 4.969549 8.043540 11.056056 4.891153 6.654295 28 C 6.078417 9.981978 13.523434 7.465411 8.727609 29 C 6.287438 9.404817 12.275958 6.059381 7.803134 30 C 6.763992 10.300034 13.462800 7.260772 8.772192 31 C 8.189152 11.689398 14.721558 8.484712 10.007329 32 H 2.771180 2.347684 6.058260 3.301317 4.101747 33 H 3.279886 3.887673 7.436093 2.584891 2.072613 34 H 3.390622 2.298056 6.352008 3.351413 2.058506 35 H 4.375479 4.965121 6.944568 2.514219 5.178660 36 H 4.786862 3.932788 5.450980 3.088257 5.164519 37 H 3.825540 4.624330 7.066259 3.836855 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345638 5.192454 2.595332 4.753418 5.457018 42 H 5.849639 3.386121 6.079307 4.871494 2.131499 43 H 2.447902 6.803961 11.093736 6.175779 6.676121 44 H 8.004253 6.338988 7.069734 4.613560 3.127904 45 H 4.436945 8.684148 12.658764 7.045644 7.964560 46 H 4.894648 7.421933 10.131587 3.959419 5.995316 47 H 6.780631 10.840865 14.517543 8.505540 9.636034 48 H 7.110596 9.882565 12.395962 6.213092 8.106499 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653116 12.650037 0.000000 10 C 3.219777 2.971847 4.484029 10.357995 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391011 1.545683 13 C 4.661747 3.413566 4.376846 11.802352 1.533383 14 C 3.018268 5.374885 7.004328 10.083407 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512581 4.289724 4.634793 12.902588 2.575382 17 C 5.488475 3.707325 4.706400 12.196290 2.545599 18 C 1.375811 5.973002 7.738645 6.862019 4.427778 19 C 6.842750 5.211846 5.178302 14.200115 3.864622 20 C 6.823627 4.730795 5.240668 13.550680 3.840644 21 C 6.036066 2.196824 1.321908 12.239235 3.590378 22 C 2.313000 6.458715 7.928457 7.772942 4.804339 23 C 7.386168 5.372003 5.440593 14.472754 4.330026 24 C 2.450739 6.681801 8.582100 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694468 4.115733 26 C 3.739549 7.862315 9.654499 4.830679 6.823003 27 C 2.824421 6.477724 8.557728 4.833366 5.586911 28 C 4.872928 8.715741 10.576137 3.508789 7.918823 29 C 4.208939 7.485358 9.581610 3.511291 6.877993 30 C 5.066115 8.551870 10.547445 2.591305 7.948107 31 C 6.461059 9.681156 11.682605 1.162248 9.264825 32 H 3.327528 4.963802 6.079068 10.931090 2.143289 33 H 2.940049 2.725271 4.166196 9.409590 2.157530 34 H 4.034932 3.299853 3.917332 11.068469 2.192961 35 H 2.782155 5.277335 7.149377 9.292575 2.821639 36 H 4.055077 5.497627 6.954240 11.043920 2.762719 37 H 3.255054 6.380696 7.965401 10.132142 3.498323 38 H 3.769593 1.929056 4.057150 9.677406 1.932008 39 H 5.258210 3.564524 4.956432 11.492170 2.703829 40 H 7.575517 6.043430 5.725225 15.040092 4.727884 41 H 7.566500 5.313061 5.835531 13.962476 4.710959 42 H 6.385515 3.225927 2.150442 12.848334 3.997229 43 H 3.356522 7.315581 8.669445 7.745191 5.823516 44 H 7.091492 2.102305 2.148093 11.856028 4.950859 45 H 4.102937 8.278307 9.914140 5.632489 7.118250 46 H 2.440840 5.731336 7.891517 5.654987 4.800033 47 H 5.840502 9.667156 11.452946 3.488471 8.900264 48 H 4.838905 7.619927 9.775716 3.493137 7.203182 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834278 4.483823 17 C 3.561995 3.640716 1.396149 3.620050 4.910187 18 C 3.670694 4.427412 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820565 20 C 4.736071 4.805316 2.440510 4.677359 6.162065 21 C 4.891700 2.531991 3.598992 6.106010 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183715 6.521457 24 C 4.933953 5.543759 7.031997 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164375 6.685269 8.328179 6.595612 4.727016 27 C 5.209637 5.785359 7.039578 5.365054 4.114400 28 C 7.353954 7.809135 9.428935 7.668563 5.973146 29 C 6.571073 7.051335 8.307923 6.635104 5.499453 30 C 7.534305 7.974352 9.425681 7.691132 6.301629 31 C 8.908446 9.295364 10.723864 8.996559 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230137 3.107018 35 H 2.161937 4.171015 3.544627 1.090888 2.736750 36 H 2.170837 4.236393 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619022 5.714860 3.426162 5.380442 7.020256 42 H 5.078944 2.872484 3.903503 6.380761 5.604760 43 H 4.946234 5.441170 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010261 7.272322 6.979277 45 H 6.352382 6.867413 8.598839 6.902573 4.858211 46 H 4.552323 5.179599 6.189215 4.603462 3.702331 47 H 8.295288 8.715244 10.415144 8.644078 6.871674 48 H 7.033792 7.480632 8.555443 6.964828 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720221 4.288951 6.806562 4.478977 4.968642 22 C 6.648109 7.285492 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786318 1.469629 9.254917 9.154905 25 C 4.861516 4.328649 7.237748 5.529104 5.053337 26 C 9.117622 9.145222 2.510049 10.482709 10.510233 27 C 8.097914 7.561342 2.478921 9.399752 8.933399 28 C 10.310573 10.136683 3.778513 11.668279 11.514815 29 C 9.417327 8.728031 3.758380 10.702001 10.089639 30 C 10.450989 9.955825 4.270741 11.773991 11.330045 31 C 11.795445 11.172363 5.699778 13.103939 12.536801 32 H 2.737324 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602846 5.466096 5.744433 34 H 2.891723 4.130452 4.755225 4.170795 5.125250 35 H 4.566250 3.837880 4.079912 5.586693 4.992767 36 H 3.377547 2.988432 5.339509 4.157674 3.834867 37 H 4.549278 4.619435 4.296256 5.509135 5.565854 38 H 4.019690 2.911169 4.912678 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644274 4.777226 7.078292 4.330014 5.335729 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749552 4.879501 7.945258 6.311826 5.509610 45 H 9.243676 9.539405 2.743478 10.610968 10.878284 46 H 7.330823 6.597807 2.663345 8.588027 7.958774 47 H 11.244282 11.168498 4.655468 12.610669 12.545282 48 H 9.755253 8.808431 4.626447 10.985232 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029962 8.838847 0.000000 24 C 7.794537 2.538645 9.791054 0.000000 25 C 2.086570 7.652998 5.590019 7.924484 0.000000 26 C 8.852635 3.030027 11.093490 1.402127 9.055854 27 C 7.936034 3.772586 9.744814 1.401826 7.709436 28 C 9.883998 4.412454 12.195322 2.423649 9.872915 29 C 9.069322 4.954924 10.977508 2.423791 8.649456 30 C 9.987139 5.218167 12.148552 2.801346 9.692497 31 C 11.210928 6.623673 13.417955 4.230402 10.765321 32 H 4.929357 4.213961 4.829996 5.685374 6.023660 33 H 3.208294 3.810974 6.127739 4.619756 3.868348 34 H 2.646651 4.575540 5.115137 6.014862 4.133100 35 H 6.382243 4.856901 5.738621 4.878539 6.504965 36 H 6.127434 5.779511 4.325406 6.384901 6.556326 37 H 6.989404 4.637622 5.936476 5.353091 7.577071 38 H 3.679609 5.651650 5.129467 5.596206 3.147044 39 H 4.684175 7.266563 3.374083 7.406547 4.284262 40 H 4.983929 8.500546 2.161516 9.970623 6.271237 41 H 5.760230 9.423686 2.143443 9.829093 5.527622 42 H 1.081255 6.924632 5.119667 8.182868 3.146343 43 H 7.595601 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474922 6.178974 8.491063 1.081304 45 H 9.020345 2.734648 11.339598 2.163448 9.450623 46 H 7.315604 4.032619 8.835649 2.144818 6.981947 47 H 10.746645 5.075065 13.187785 3.407519 10.795575 48 H 9.384224 5.896527 11.128783 3.407725 8.735340 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709777 4.911558 6.804974 6.148349 6.998989 34 H 7.048177 6.464151 8.264037 7.770545 8.588509 35 H 6.211553 4.667536 7.149904 5.852177 7.001060 36 H 7.676286 6.349147 8.732410 7.586821 8.698699 37 H 6.506689 5.546907 7.603061 6.796106 7.734585 38 H 6.924820 5.236886 7.774034 6.310382 7.511400 39 H 8.794847 7.002196 9.678302 8.076352 9.363719 40 H 11.139583 10.224111 12.374201 11.553801 12.569801 41 H 11.209325 9.477707 12.141182 10.556061 11.849049 42 H 9.172748 8.486669 10.285292 9.676587 10.519784 43 H 2.924134 4.318465 4.259328 5.319252 5.300016 44 H 9.621322 8.125490 10.326265 8.943061 10.019322 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314890 3.267286 0.000000 34 H 9.949093 2.606439 1.780764 0.000000 35 H 8.242556 3.058884 4.237518 4.730085 0.000000 36 H 9.976725 2.501384 4.709217 4.529979 1.776824 37 H 9.043366 2.479274 4.850792 4.872646 1.774743 38 H 8.676867 4.031684 2.579977 3.457966 3.467099 39 H 10.511520 4.295907 4.523059 4.587543 3.519185 40 H 13.926519 4.492674 6.144101 4.649958 6.461708 41 H 12.992839 5.783567 6.598872 6.127114 5.550929 42 H 11.790334 4.886866 3.595791 2.547121 6.814284 43 H 6.634986 5.148146 4.651364 5.356387 5.914035 44 H 10.994503 6.956056 4.761086 5.185180 7.101979 45 H 4.581163 6.839933 5.913901 7.067277 6.678359 46 H 4.599323 5.561076 4.424005 5.957806 3.807824 47 H 2.672070 8.952574 7.694242 9.104405 8.170281 48 H 2.674057 8.040051 6.640318 8.296630 6.069026 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126646 4.676647 2.427350 0.000000 40 H 4.968826 6.162081 6.053184 4.949699 0.000000 41 H 4.497181 6.266447 4.782464 2.502806 4.297323 42 H 6.391011 7.161936 4.508361 5.347400 4.613574 43 H 6.816736 5.600449 6.645075 8.327410 9.339357 44 H 7.239610 8.323976 3.672051 4.670916 7.088256 45 H 7.989377 6.720050 7.451830 9.301081 11.178763 46 H 5.514453 4.931982 4.326734 5.982560 9.464901 47 H 9.719769 8.518016 8.804442 10.736531 13.278713 48 H 7.830862 7.208517 6.397961 8.050640 11.895033 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588593 0.000000 44 H 5.794836 4.163030 9.281445 0.000000 45 H 11.648707 9.217516 2.264314 10.098780 0.000000 46 H 8.457013 7.930482 4.785617 7.373342 4.294283 47 H 13.193132 11.100821 4.711445 11.255859 2.455789 48 H 10.499106 10.081533 6.340754 8.909033 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981025912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1634 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 -0.000001406 -0.000001016 2 9 0.000000137 -0.000001157 -0.000000307 3 9 -0.000000087 0.000000351 -0.000000132 4 8 -0.000000049 0.000000568 0.000000218 5 7 -0.000000234 -0.000000528 0.000001481 6 7 -0.000000012 -0.000000027 -0.000000562 7 7 -0.000000213 0.000000115 0.000001557 8 7 -0.000000171 -0.000000739 0.000002245 9 7 -0.000000262 0.000001348 0.000000121 10 6 -0.000000031 -0.000000103 0.000000097 11 6 0.000000067 -0.000000095 -0.000000719 12 6 0.000000049 -0.000000673 0.000000509 13 6 -0.000000050 0.000000094 -0.000000222 14 6 0.000000114 0.000000398 -0.000001330 15 6 0.000000271 -0.000000491 -0.000000701 16 6 0.000000075 -0.000000498 -0.000000131 17 6 -0.000000049 0.000000767 0.000000196 18 6 -0.000000033 -0.000000502 -0.000000718 19 6 0.000000048 -0.000000418 -0.000000205 20 6 -0.000000153 0.000000848 0.000000098 21 6 0.000000041 -0.000000958 0.000001655 22 6 0.000000237 -0.000001144 -0.000000683 23 6 0.000000085 0.000000304 -0.000000137 24 6 0.000000151 -0.000000053 -0.000000422 25 6 -0.000000242 0.000000218 0.000002273 26 6 0.000000210 -0.000000358 -0.000000570 27 6 -0.000000084 0.000000695 -0.000000386 28 6 -0.000000070 -0.000000050 -0.000000355 29 6 -0.000000053 0.000001015 -0.000000101 30 6 -0.000000035 0.000000717 -0.000000243 31 6 -0.000000006 0.000001130 -0.000000113 32 1 0.000000237 -0.000000641 -0.000000943 33 1 0.000000030 -0.000000640 0.000000653 34 1 0.000000067 -0.000001180 0.000000364 35 1 -0.000000002 0.000000900 -0.000001064 36 1 0.000000076 0.000000645 -0.000001288 37 1 0.000000143 0.000000308 -0.000001823 38 1 -0.000000163 0.000000710 0.000000782 39 1 -0.000000158 0.000001202 0.000000258 40 1 0.000000133 -0.000000883 -0.000000346 41 1 -0.000000176 0.000001389 0.000000175 42 1 0.000000010 -0.000001391 0.000001445 43 1 0.000000286 -0.000001557 -0.000000851 44 1 -0.000000329 0.000000466 0.000002634 45 1 0.000000178 -0.000000934 -0.000000755 46 1 -0.000000080 0.000000920 -0.000000193 47 1 0.000000092 -0.000000284 -0.000000489 48 1 -0.000000200 0.000001600 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002634 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000043 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= -3.59D-11 DEPred=-1.80D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00123 0.00218 0.00296 0.00360 0.00551 Eigenvalues --- 0.00641 0.00971 0.01238 0.01415 0.01505 Eigenvalues --- 0.01803 0.01887 0.02004 0.02060 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02182 Eigenvalues --- 0.02194 0.02210 0.02213 0.02235 0.02240 Eigenvalues --- 0.02249 0.02270 0.02278 0.02296 0.02450 Eigenvalues --- 0.02463 0.02520 0.02588 0.02903 0.03932 Eigenvalues --- 0.04884 0.04925 0.05419 0.05555 0.05632 Eigenvalues --- 0.05706 0.05849 0.06095 0.06571 0.06601 Eigenvalues --- 0.07031 0.08193 0.08389 0.09299 0.12691 Eigenvalues --- 0.14662 0.15303 0.15422 0.15975 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16038 0.16106 0.16194 0.17014 0.17153 Eigenvalues --- 0.17860 0.18923 0.20139 0.22050 0.22220 Eigenvalues --- 0.22717 0.23048 0.23269 0.23956 0.24180 Eigenvalues --- 0.24409 0.24694 0.24788 0.24987 0.25045 Eigenvalues --- 0.25114 0.25650 0.25858 0.26760 0.27226 Eigenvalues --- 0.28170 0.28921 0.29649 0.31031 0.31819 Eigenvalues --- 0.32558 0.33313 0.33696 0.34458 0.34508 Eigenvalues --- 0.34538 0.34638 0.34802 0.35223 0.35370 Eigenvalues --- 0.35403 0.35421 0.35450 0.35487 0.35542 Eigenvalues --- 0.35618 0.35658 0.35833 0.36028 0.36063 Eigenvalues --- 0.36234 0.41310 0.41828 0.42488 0.42997 Eigenvalues --- 0.43166 0.44943 0.45139 0.45620 0.46500 Eigenvalues --- 0.46747 0.47029 0.47566 0.47654 0.47773 Eigenvalues --- 0.48831 0.49315 0.50059 0.50829 0.52382 Eigenvalues --- 0.53571 0.54319 0.56077 0.56873 0.61967 Eigenvalues --- 0.64097 0.68432 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.85875018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52521 0.47479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 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-0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D101 -3.13595 0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 0.00000 -0.00000 0.01397 D103 0.00488 0.00000 -0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 -0.00000 0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000018 0.000004 NO Predicted change in Energy=-1.277935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721249 2.571821 2 9 0 -3.563305 -1.081509 1.750256 3 9 0 -7.003146 -1.086613 -1.416461 4 8 0 -0.861109 0.263016 -1.266418 5 7 0 -2.108793 2.032588 0.713272 6 7 0 1.543381 -1.030780 0.240099 7 7 0 -1.804680 2.730437 -0.400525 8 7 0 -3.487974 3.731863 0.714506 9 7 0 8.626445 0.976603 -1.667284 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573940 0.260457 12 6 0 -1.411877 0.799742 1.011145 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801919 -2.522861 -0.936001 15 6 0 0.473208 -1.397042 0.874662 16 6 0 -3.961895 -0.872440 0.475505 17 6 0 -3.506023 -0.265228 -1.770079 18 6 0 2.642918 -0.977243 1.065332 19 6 0 -5.298926 -1.091091 0.190665 20 6 0 -4.839356 -0.472336 -2.107390 21 6 0 -3.115110 2.640401 1.360357 22 6 0 2.394473 -1.319062 2.371414 23 6 0 -5.715841 -0.882088 -1.115287 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661452 3.737621 -0.355474 26 6 0 5.118843 -0.609047 1.251260 27 6 0 3.995109 -0.122724 -0.828455 28 6 0 6.325094 -0.212466 0.699464 29 6 0 5.196988 0.275480 -1.390850 30 6 0 6.371538 0.234045 -0.628602 31 6 0 7.614825 0.643479 -1.202018 32 1 0 -1.536541 -2.017188 1.023376 33 1 0 -0.351220 1.024852 1.150457 34 1 0 -1.821701 0.405573 1.941216 35 1 0 -0.139622 -2.106761 -1.696434 36 1 0 -1.790437 -2.680087 -1.375171 37 1 0 -0.406717 -3.491405 -0.618874 38 1 0 -1.041925 1.220493 -1.327634 39 1 0 -2.795739 0.047131 -2.527376 40 1 0 -5.987950 -1.412739 0.962336 41 1 0 -5.199575 -0.321582 -3.118697 42 1 0 -3.531533 2.262174 2.283747 43 1 0 3.077078 -1.351392 3.208469 44 1 0 -2.680766 4.500106 -1.121936 45 1 0 5.103974 -0.961165 2.277609 46 1 0 3.079661 -0.093586 -1.408898 47 1 0 7.235628 -0.248677 1.288008 48 1 0 5.233723 0.620567 -2.418738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608801 4.267310 6.290360 0.000000 5 N 5.067104 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705769 3.118505 4.790250 7 N 5.927953 4.716943 6.528862 2.779975 1.349082 8 N 7.147252 4.924124 6.333653 4.780939 2.188533 9 N 9.349039 12.825966 15.767178 9.522793 11.046606 10 C 3.857077 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383483 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635759 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947523 3.769020 6.059552 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131823 5.853410 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178965 6.584044 25 C 7.067915 5.335865 6.576416 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546680 7.714039 27 C 4.969550 8.043546 11.056059 4.891161 6.654316 28 C 6.078417 9.981975 13.523433 7.465406 8.727595 29 C 6.287439 9.404823 12.275961 6.059387 7.803153 30 C 6.763993 10.300036 13.462801 7.260773 8.772195 31 C 8.189153 11.689401 14.721558 8.484713 10.007333 32 H 2.771179 2.347684 6.058262 3.301317 4.101746 33 H 3.279884 3.887673 7.436093 2.584891 2.072613 34 H 3.390622 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932786 5.450981 3.088258 5.164519 37 H 3.825540 4.624329 7.066260 3.836856 5.931793 38 H 5.200373 4.596736 6.392713 0.976322 2.441927 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849639 3.386125 6.079310 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175778 6.676121 44 H 8.004252 6.338989 7.069734 4.613562 3.127905 45 H 4.436945 8.684141 12.658762 7.045634 7.964529 46 H 4.894650 7.421944 10.131592 3.959436 5.995355 47 H 6.780631 10.840859 14.517540 8.505532 9.636011 48 H 7.110597 9.882574 12.395966 6.213104 8.106531 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653121 12.650042 0.000000 10 C 3.219778 2.971847 4.484031 10.357996 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391015 1.545683 13 C 4.661747 3.413566 4.376848 11.802353 1.533383 14 C 3.018269 5.374886 7.004330 10.083406 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634796 12.902590 2.575382 17 C 5.488476 3.707324 4.706402 12.196291 2.545599 18 C 1.375811 5.973001 7.738642 6.862019 4.427778 19 C 6.842751 5.211845 5.178304 14.200116 3.864622 20 C 6.823628 4.730793 5.240670 13.550680 3.840644 21 C 6.036065 2.196824 1.321908 12.239239 3.590379 22 C 2.313000 6.458713 7.928454 7.772943 4.804338 23 C 7.386168 5.372001 5.440595 14.472754 4.330026 24 C 2.450739 6.681801 8.582098 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694473 4.115735 26 C 3.739551 7.862297 9.654476 4.830679 6.822998 27 C 2.824419 6.477747 8.557751 4.833366 5.586918 28 C 4.872929 8.715726 10.576118 3.508789 7.918819 29 C 4.208938 7.485380 9.581632 3.511291 6.877999 30 C 5.066115 8.551873 10.547447 2.591305 7.948108 31 C 6.461059 9.681160 11.682608 1.162248 9.264826 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940049 2.725272 4.166196 9.409595 2.157530 34 H 4.034933 3.299853 3.917332 11.068474 2.192961 35 H 2.782156 5.277336 7.149379 9.292574 2.821640 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255056 6.380696 7.965403 10.132141 3.498323 38 H 3.769592 1.929056 4.057151 9.677408 1.932008 39 H 5.258210 3.564523 4.956434 11.492170 2.703829 40 H 7.575518 6.043430 5.725227 15.040094 4.727884 41 H 7.566501 5.313059 5.835533 13.962476 4.710960 42 H 6.385515 3.225927 2.150441 12.848338 3.997231 43 H 3.356522 7.315581 8.669443 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856033 4.950860 45 H 4.102940 8.278275 9.914100 5.632488 7.118241 46 H 2.440836 5.731380 7.891562 5.654987 4.800047 47 H 5.840503 9.667132 11.452915 3.488472 8.900257 48 H 4.838903 7.619964 9.775755 3.493138 7.203193 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543760 7.031997 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685256 8.328176 6.595622 4.727017 27 C 5.209636 5.785376 7.039583 5.365045 4.114399 28 C 7.353956 7.809125 9.428932 7.668571 5.973146 29 C 6.571071 7.051350 8.307928 6.635095 5.499452 30 C 7.534305 7.974355 9.425681 7.691132 6.301630 31 C 8.908446 9.295368 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867390 8.598833 6.902591 4.858214 46 H 4.552320 5.179630 6.189226 4.603442 3.702330 47 H 8.295290 8.715227 10.415139 8.644090 6.871675 48 H 7.033790 7.480655 8.555451 6.964813 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806560 4.478979 4.968644 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786318 1.469629 9.254918 9.154905 25 C 4.861517 4.328650 7.237746 5.529105 5.053338 26 C 9.117619 9.145219 2.510049 10.482707 10.510231 27 C 8.097920 7.561346 2.478921 9.399757 8.933403 28 C 10.310571 10.136680 3.778513 11.668277 11.514813 29 C 9.417332 8.728035 3.758380 10.702005 10.089642 30 C 10.450990 9.955825 4.270742 11.773992 11.330046 31 C 11.795446 11.172364 5.699779 13.103941 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130450 4.755226 4.170794 5.125249 35 H 4.566250 3.837880 4.079913 5.586693 4.992768 36 H 3.377546 2.988433 5.339510 4.157673 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777229 7.078291 4.330018 5.335732 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879502 7.945256 6.311827 5.509610 45 H 9.243670 9.539401 2.743479 10.610963 10.878281 46 H 7.330833 6.597815 2.663345 8.588035 7.958781 47 H 11.244277 11.168494 4.655468 12.610665 12.545278 48 H 9.755261 8.808437 4.626447 10.985238 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029964 8.838848 0.000000 24 C 7.794536 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590020 7.924483 0.000000 26 C 8.852616 3.030026 11.093488 1.402127 9.055833 27 C 7.936055 3.772588 9.744817 1.401826 7.709460 28 C 9.883981 4.412454 12.195320 2.423649 9.872897 29 C 9.069342 4.954926 10.977511 2.423791 8.649480 30 C 9.987141 5.218168 12.148553 2.801346 9.692499 31 C 11.210931 6.623674 13.417956 4.230402 10.765325 32 H 4.929358 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810971 6.127738 4.619757 3.868348 34 H 2.646651 4.575539 5.115135 6.014863 4.133100 35 H 6.382244 4.856902 5.738621 4.878540 6.504967 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596205 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284263 40 H 4.983931 8.500547 2.161516 9.970624 6.271238 41 H 5.760231 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119670 8.182867 3.146343 43 H 7.595599 1.080581 9.809717 2.947932 8.457569 44 H 3.131922 8.474920 6.178975 8.491062 1.081304 45 H 9.020309 2.734646 11.339595 2.163448 9.450585 46 H 7.315644 4.032621 8.835656 2.144818 6.981993 47 H 10.746618 5.075064 13.187782 3.407519 10.795545 48 H 9.384258 5.896529 11.128787 3.407726 8.735380 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709762 4.911578 6.804963 6.148367 6.998993 34 H 7.048166 6.464167 8.264030 7.770559 8.588512 35 H 6.211563 4.667526 7.149912 5.852168 7.001060 36 H 7.676295 6.349138 8.732417 7.586813 8.698699 37 H 6.506705 5.546892 7.603074 6.796093 7.734585 38 H 6.924809 5.236900 7.774025 6.310395 7.511402 39 H 8.794844 7.002200 9.678299 8.076356 9.363719 40 H 11.139581 10.224116 12.374200 11.553805 12.569802 41 H 11.209323 9.477709 12.141180 10.556063 11.849048 42 H 9.172729 8.486689 10.285276 9.676606 10.519786 43 H 2.924133 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125515 10.326246 8.943086 10.019324 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314894 3.267284 0.000000 34 H 9.949097 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501385 4.709217 4.529978 1.776824 37 H 9.043365 2.479274 4.850793 4.872645 1.774743 38 H 8.676868 4.031684 2.579978 3.457966 3.467100 39 H 10.511520 4.295908 4.523059 4.587542 3.519186 40 H 13.926520 4.492675 6.144100 4.649957 6.461708 41 H 12.992839 5.783569 6.598872 6.127113 5.550930 42 H 11.790337 4.886868 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651363 5.356388 5.914036 44 H 10.994507 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913872 7.067256 6.678377 46 H 4.599323 5.561073 4.424042 5.957833 3.807800 47 H 2.672071 8.952576 7.694223 9.104391 8.170293 48 H 2.674057 8.040048 6.640346 8.296652 6.069010 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391013 7.161938 4.508362 5.347402 4.613578 43 H 6.816736 5.600450 6.645074 8.327410 9.339358 44 H 7.239612 8.323978 3.672052 4.670916 7.088257 45 H 7.989393 6.720078 7.451811 9.301076 11.178759 46 H 5.514434 4.931952 4.326763 5.982568 9.464909 47 H 9.719781 8.518035 8.804427 10.736526 13.278710 48 H 7.830848 7.208494 6.397982 8.050645 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794836 4.163030 9.281444 0.000000 45 H 11.648705 9.217481 2.264308 10.098741 0.000000 46 H 8.457018 7.930519 4.785621 7.373389 4.294283 47 H 13.193129 11.100795 4.711443 11.255827 2.455788 48 H 10.499110 10.081566 6.340758 8.909077 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979137531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3390 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000241 -0.000001340 -0.000000925 2 9 0.000000160 -0.000001159 -0.000000327 3 9 -0.000000019 0.000000361 -0.000000121 4 8 -0.000000102 0.000000636 0.000000230 5 7 -0.000000070 -0.000000526 0.000001252 6 7 0.000000141 -0.000000036 -0.000000613 7 7 -0.000000188 0.000000126 0.000001687 8 7 -0.000000194 -0.000000536 0.000002298 9 7 -0.000000171 0.000001388 0.000000078 10 6 0.000000003 -0.000000009 0.000000042 11 6 0.000000085 -0.000000191 -0.000000762 12 6 -0.000000010 -0.000000619 0.000000568 13 6 -0.000000002 0.000000079 -0.000000033 14 6 0.000000094 0.000000445 -0.000001287 15 6 0.000000106 -0.000000494 -0.000000696 16 6 0.000000049 -0.000000501 -0.000000166 17 6 -0.000000092 0.000000755 0.000000112 18 6 0.000000111 -0.000000434 -0.000000624 19 6 0.000000085 -0.000000411 -0.000000220 20 6 -0.000000116 0.000000855 0.000000088 21 6 -0.000000044 -0.000000978 0.000001672 22 6 0.000000231 -0.000001161 -0.000000836 23 6 -0.000000021 0.000000274 -0.000000108 24 6 0.000000060 -0.000000051 -0.000000480 25 6 -0.000000234 -0.000000010 0.000002194 26 6 0.000000014 -0.000000419 -0.000000589 27 6 -0.000000085 0.000000653 -0.000000192 28 6 0.000000028 -0.000000098 -0.000000255 29 6 -0.000000263 0.000001050 -0.000000183 30 6 -0.000000113 0.000000688 -0.000000189 31 6 0.000000125 0.000001157 -0.000000157 32 1 0.000000172 -0.000000654 -0.000000948 33 1 0.000000008 -0.000000655 0.000000633 34 1 0.000000090 -0.000001177 0.000000379 35 1 0.000000016 0.000000908 -0.000001081 36 1 0.000000067 0.000000640 -0.000001293 37 1 0.000000157 0.000000307 -0.000001815 38 1 -0.000000145 0.000000650 0.000000779 39 1 -0.000000150 0.000001203 0.000000244 40 1 0.000000132 -0.000000873 -0.000000363 41 1 -0.000000171 0.000001387 0.000000182 42 1 -0.000000010 -0.000001445 0.000001495 43 1 0.000000248 -0.000001570 -0.000000881 44 1 -0.000000332 0.000000457 0.000002650 45 1 0.000000201 -0.000000964 -0.000000797 46 1 -0.000000065 0.000000957 -0.000000176 47 1 0.000000138 -0.000000306 -0.000000514 48 1 -0.000000164 0.000001642 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000729 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 0.000000033 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= 2.36D-11 DEPred=-1.28D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00132 0.00272 0.00305 0.00364 0.00538 Eigenvalues --- 0.00626 0.00974 0.01226 0.01420 0.01500 Eigenvalues --- 0.01803 0.01884 0.01996 0.02059 0.02074 Eigenvalues --- 0.02136 0.02144 0.02172 0.02174 0.02182 Eigenvalues --- 0.02191 0.02208 0.02212 0.02229 0.02239 Eigenvalues --- 0.02249 0.02269 0.02278 0.02296 0.02450 Eigenvalues --- 0.02465 0.02518 0.02601 0.02902 0.03929 Eigenvalues --- 0.04859 0.04915 0.05422 0.05552 0.05630 Eigenvalues --- 0.05706 0.05851 0.06065 0.06569 0.06579 Eigenvalues --- 0.07033 0.08132 0.08386 0.09299 0.12644 Eigenvalues --- 0.14581 0.15238 0.15303 0.15970 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16039 0.16099 0.16191 0.17010 0.17154 Eigenvalues --- 0.17752 0.18897 0.20308 0.22049 0.22222 Eigenvalues --- 0.22705 0.23018 0.23231 0.23908 0.24170 Eigenvalues --- 0.24341 0.24694 0.24798 0.24990 0.25042 Eigenvalues --- 0.25115 0.25652 0.25851 0.26726 0.27214 Eigenvalues --- 0.28104 0.28917 0.29645 0.30940 0.31842 Eigenvalues --- 0.32482 0.33297 0.33718 0.34457 0.34506 Eigenvalues --- 0.34537 0.34639 0.34800 0.35232 0.35344 Eigenvalues --- 0.35403 0.35421 0.35427 0.35487 0.35546 Eigenvalues --- 0.35619 0.35642 0.35831 0.36031 0.36049 Eigenvalues --- 0.36256 0.41327 0.41924 0.42469 0.42933 Eigenvalues --- 0.43105 0.44906 0.45016 0.45617 0.46490 Eigenvalues --- 0.46761 0.47062 0.47563 0.47654 0.47768 Eigenvalues --- 0.48847 0.49267 0.50005 0.50837 0.52252 Eigenvalues --- 0.53531 0.54222 0.55888 0.56828 0.61898 Eigenvalues --- 0.64068 0.68160 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.82865926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32343434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 -0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 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0.00001 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00001 0.00001 -3.12838 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000031 0.000004 NO Predicted change in Energy=-1.162159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721238 2.571829 2 9 0 -3.563304 -1.081497 1.750261 3 9 0 -7.003144 -1.086623 -1.416457 4 8 0 -0.861108 0.263010 -1.266419 5 7 0 -2.108792 2.032592 0.713261 6 7 0 1.543380 -1.030781 0.240103 7 7 0 -1.804678 2.730435 -0.400539 8 7 0 -3.487977 3.731864 0.714483 9 7 0 8.626443 0.976612 -1.667281 10 6 0 -1.548772 -0.219159 -0.143082 11 6 0 -0.888389 -1.573939 0.260465 12 6 0 -1.411876 0.799747 1.011140 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801919 -2.522865 -0.935989 15 6 0 0.473208 -1.397039 0.874669 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506022 -0.265238 -1.770078 18 6 0 2.642918 -0.977241 1.065335 19 6 0 -5.298925 -1.091089 0.190670 20 6 0 -4.839355 -0.472349 -2.107389 21 6 0 -3.115112 2.640406 1.360340 22 6 0 2.394474 -1.319055 2.371419 23 6 0 -5.715840 -0.882095 -1.115284 24 6 0 3.936046 -0.568145 0.499413 25 6 0 -2.661452 3.737618 -0.355496 26 6 0 5.118853 -0.609105 1.251242 27 6 0 3.995098 -0.122667 -0.828434 28 6 0 6.325103 -0.212522 0.699447 29 6 0 5.196976 0.275541 -1.390829 30 6 0 6.371536 0.234049 -0.628600 31 6 0 7.614823 0.643486 -1.202015 32 1 0 -1.536542 -2.017183 1.023385 33 1 0 -0.351219 1.024859 1.150450 34 1 0 -1.821699 0.405584 1.941214 35 1 0 -0.139622 -2.106769 -1.696424 36 1 0 -1.790437 -2.680094 -1.375158 37 1 0 -0.406717 -3.491408 -0.618857 38 1 0 -1.041924 1.220487 -1.327641 39 1 0 -2.795738 0.047116 -2.527377 40 1 0 -5.987950 -1.412733 0.962342 41 1 0 -5.199574 -0.321602 -3.118697 42 1 0 -3.531536 2.262183 2.283731 43 1 0 3.077078 -1.351376 3.208475 44 1 0 -2.680766 4.500098 -1.121962 45 1 0 5.103992 -0.961274 2.277573 46 1 0 3.079642 -0.093486 -1.408863 47 1 0 7.235646 -0.248778 1.287975 48 1 0 5.233703 0.620673 -2.418702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067105 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705768 3.118504 4.790250 7 N 5.927954 4.716941 6.528865 2.779974 1.349082 8 N 7.147254 4.924120 6.333651 4.780937 2.188533 9 N 9.349038 12.825963 15.767176 9.522790 11.046599 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834249 12 C 3.665049 2.951952 6.380745 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383481 2.806028 5.017981 15 C 1.748712 4.142422 7.825692 3.020003 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453940 17 C 6.246783 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244773 9.960812 4.387881 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947524 3.769015 6.059550 4.199096 1.341949 22 C 1.711967 5.994780 10.134952 5.131823 5.853412 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117790 5.178964 6.584044 25 C 7.067916 5.335862 6.576415 4.017950 2.086813 26 C 4.704571 8.709307 12.421251 6.546689 7.714068 27 C 4.969548 8.043536 11.056053 4.891146 6.654280 28 C 6.078417 9.981981 13.523435 7.465413 8.727618 29 C 6.287437 9.404813 12.275955 6.059374 7.803120 30 C 6.763992 10.300033 13.462799 7.260770 8.772190 31 C 8.189152 11.689398 14.721556 8.484710 10.007327 32 H 2.771180 2.347684 6.058259 3.301317 4.101746 33 H 3.279886 3.887673 7.436093 2.584890 2.072613 34 H 3.390622 2.298056 6.352009 3.351413 2.058506 35 H 4.375479 4.965120 6.944567 2.514220 5.178660 36 H 4.786862 3.932788 5.450979 3.088258 5.164518 37 H 3.825540 4.624330 7.066258 3.836856 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849640 3.386118 6.079306 4.871493 2.131499 43 H 2.447902 6.803962 11.093736 6.175778 6.676121 44 H 8.004253 6.338986 7.069734 4.613560 3.127904 45 H 4.436944 8.684155 12.658765 7.045650 7.964582 46 H 4.894648 7.421925 10.131582 3.959405 5.995287 47 H 6.780631 10.840870 14.517544 8.505544 9.636051 48 H 7.110596 9.882559 12.395958 6.213082 8.106475 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605098 10.653112 12.650034 0.000000 10 C 3.219777 2.971847 4.484028 10.357994 0.000000 11 C 2.491774 4.450185 5.925836 10.037606 1.560251 12 C 3.560740 2.423776 3.604928 10.391009 1.545683 13 C 4.661746 3.413566 4.376845 11.802351 1.533383 14 C 3.018268 5.374886 7.004327 10.083409 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512580 4.289724 4.634791 12.902588 2.575382 17 C 5.488474 3.707326 4.706399 12.196289 2.545598 18 C 1.375811 5.973002 7.738645 6.862019 4.427778 19 C 6.842750 5.211846 5.178300 14.200114 3.864622 20 C 6.823626 4.730796 5.240667 13.550678 3.840644 21 C 6.036066 2.196825 1.321908 12.239232 3.590377 22 C 2.313000 6.458715 7.928458 7.772941 4.804339 23 C 7.386167 5.372004 5.440592 14.472753 4.330026 24 C 2.450739 6.681800 8.582100 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694464 4.115733 26 C 3.739548 7.862327 9.654514 4.830679 6.823007 27 C 2.824422 6.477706 8.557710 4.833367 5.586905 28 C 4.872927 8.715750 10.576150 3.508789 7.918826 29 C 4.208940 7.485341 9.581592 3.511292 6.877987 30 C 5.066115 8.551867 10.547443 2.591305 7.948106 31 C 6.461059 9.681153 11.682602 1.162248 9.264824 32 H 3.327528 4.963802 6.079067 10.931091 2.143289 33 H 2.940049 2.725271 4.166197 9.409587 2.157530 34 H 4.034932 3.299853 3.917332 11.068467 2.192961 35 H 2.782155 5.277336 7.149377 9.292577 2.821639 36 H 4.055076 5.497628 6.954239 11.043922 2.762719 37 H 3.255054 6.380696 7.965400 10.132145 3.498323 38 H 3.769592 1.929056 4.057149 9.677403 1.932008 39 H 5.258208 3.564525 4.956432 11.492168 2.703829 40 H 7.575517 6.043430 5.725223 15.040092 4.727884 41 H 7.566499 5.313062 5.835531 13.962474 4.710959 42 H 6.385515 3.225927 2.150442 12.848332 3.997228 43 H 3.356522 7.315580 8.669445 7.745190 5.823516 44 H 7.091492 2.102306 2.148093 11.856023 4.950859 45 H 4.102935 8.278329 9.914168 5.632489 7.118257 46 H 2.440842 5.731303 7.891484 5.654988 4.800022 47 H 5.840501 9.667174 11.452968 3.488472 8.900269 48 H 4.838907 7.619900 9.775686 3.493138 7.203174 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834277 4.483823 17 C 3.561995 3.640717 1.396149 3.620050 4.910187 18 C 3.670693 4.427412 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852051 5.820565 20 C 4.736070 4.805316 2.440510 4.677358 6.162065 21 C 4.891699 2.531991 3.598991 6.106009 5.423364 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067111 5.086686 2.796763 5.183714 6.521457 24 C 4.933953 5.543759 7.031996 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556560 6.140366 26 C 6.164374 6.685278 8.328182 6.595605 4.727015 27 C 5.209638 5.785348 7.039573 5.365062 4.114400 28 C 7.353953 7.809142 9.428937 7.668559 5.973145 29 C 6.571074 7.051324 8.307918 6.635111 5.499453 30 C 7.534305 7.974350 9.425679 7.691133 6.301629 31 C 8.908447 9.295363 10.723863 8.996561 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108505 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832220 4.230137 3.107018 35 H 2.161937 4.171015 3.544626 1.090888 2.736749 36 H 2.170837 4.236393 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619021 5.714861 3.426162 5.380441 7.020256 42 H 5.078943 2.872484 3.903501 6.380759 5.604760 43 H 4.946234 5.441169 7.184537 5.796170 3.496981 44 H 6.482101 4.455649 5.010260 7.272322 6.979277 45 H 6.352379 6.867430 8.598844 6.902561 4.858209 46 H 4.552325 5.179577 6.189207 4.603478 3.702332 47 H 8.295286 8.715256 10.415148 8.644070 6.871673 48 H 7.033794 7.480615 8.555437 6.964841 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720219 4.288950 6.806563 4.478976 4.968642 22 C 6.648110 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903836 7.786316 1.469629 9.254917 9.154903 25 C 4.861515 4.328649 7.237748 5.529103 5.053337 26 C 9.117625 9.145223 2.510048 10.482711 10.510234 27 C 8.097910 7.561337 2.478921 9.399749 8.933396 28 C 10.310575 10.136684 3.778513 11.668281 11.514815 29 C 9.417323 8.728027 3.758380 10.701998 10.089635 30 C 10.450988 9.955823 4.270741 11.773990 11.330044 31 C 11.795444 11.172362 5.699778 13.103939 12.536799 32 H 2.737324 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602846 5.466097 5.744433 34 H 2.891723 4.130452 4.755225 4.170795 5.125251 35 H 4.566250 3.837878 4.079911 5.586693 4.992766 36 H 3.377547 2.988432 5.339509 4.157673 3.834866 37 H 4.549278 4.619434 4.296255 5.509134 5.565853 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644272 4.777225 7.078294 4.330012 5.335728 43 H 7.566084 8.324836 2.218450 8.906870 9.576065 44 H 5.749551 4.879501 7.945258 6.311825 5.509610 45 H 9.243681 9.539408 2.743477 10.610971 10.878286 46 H 7.330816 6.597799 2.663345 8.588021 7.958768 47 H 11.244286 11.168500 4.655468 12.610672 12.545283 48 H 9.755247 8.808424 4.626447 10.985226 10.136967 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029961 8.838847 0.000000 24 C 7.794538 2.538645 9.791053 0.000000 25 C 2.086570 7.652999 5.590019 7.924483 0.000000 26 C 8.852649 3.030027 11.093491 1.402126 9.055868 27 C 7.936018 3.772585 9.744810 1.401826 7.709418 28 C 9.884009 4.412454 12.195323 2.423649 9.872927 29 C 9.069307 4.954923 10.977504 2.423791 8.649438 30 C 9.987137 5.218167 12.148551 2.801346 9.692494 31 C 11.210926 6.623673 13.417954 4.230402 10.765318 32 H 4.929356 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810974 6.127739 4.619756 3.868348 34 H 2.646651 4.575540 5.115137 6.014862 4.133100 35 H 6.382242 4.856901 5.738620 4.878538 6.504965 36 H 6.127433 5.779511 4.325404 6.384901 6.556326 37 H 6.989403 4.637622 5.936475 5.353091 7.577070 38 H 3.679609 5.651650 5.129468 5.596205 3.147044 39 H 4.684175 7.266562 3.374083 7.406545 4.284262 40 H 4.983927 8.500547 2.161516 9.970623 6.271236 41 H 5.760229 9.423685 2.143443 9.829092 5.527622 42 H 1.081255 6.924634 5.119665 8.182868 3.146343 43 H 7.595600 1.080581 9.809716 2.947930 8.457569 44 H 3.131922 8.474922 6.178974 8.491062 1.081304 45 H 9.020371 2.734649 11.339600 2.163448 9.450649 46 H 7.315574 4.032618 8.835644 2.144818 6.981912 47 H 10.746665 5.075066 13.187788 3.407519 10.795596 48 H 9.384199 5.896526 11.128778 3.407726 8.735309 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709788 4.911544 6.804983 6.148336 6.998987 34 H 7.048185 6.464141 8.264044 7.770535 8.588507 35 H 6.211546 4.667545 7.149898 5.852185 7.001061 36 H 7.676280 6.349154 8.732405 7.586828 8.698700 37 H 6.506679 5.546919 7.603054 6.796118 7.734587 38 H 6.924826 5.236874 7.774039 6.310371 7.511398 39 H 8.794848 7.002191 9.678303 8.076348 9.363717 40 H 11.139585 10.224108 12.374203 11.553798 12.569800 41 H 11.209325 9.477703 12.141182 10.556057 11.849047 42 H 9.172762 8.486654 10.285303 9.676573 10.519783 43 H 2.924136 4.318463 4.259328 5.319250 5.300015 44 H 9.621336 8.125470 10.326277 8.943042 10.019319 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398920 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314888 3.267286 0.000000 34 H 9.949092 2.606438 1.780764 0.000000 35 H 8.242558 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501384 4.709217 4.529979 1.776824 37 H 9.043369 2.479274 4.850792 4.872645 1.774743 38 H 8.676864 4.031684 2.579976 3.457966 3.467100 39 H 10.511518 4.295907 4.523060 4.587543 3.519184 40 H 13.926518 4.492674 6.144101 4.649958 6.461707 41 H 12.992837 5.783566 6.598873 6.127115 5.550927 42 H 11.790332 4.886865 3.595792 2.547121 6.814283 43 H 6.634985 5.148147 4.651363 5.356386 5.914035 44 H 10.994499 6.956056 4.761086 5.185180 7.101980 45 H 4.581164 6.839929 5.913921 7.067293 6.678346 46 H 4.599324 5.561079 4.423978 5.957787 3.807842 47 H 2.672071 8.952572 7.694256 9.104417 8.170273 48 H 2.674057 8.040054 6.640298 8.296615 6.069040 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968825 6.162081 6.053185 4.949699 0.000000 41 H 4.497180 6.266446 4.782465 2.502806 4.297323 42 H 6.391009 7.161935 4.508360 5.347400 4.613572 43 H 6.816736 5.600449 6.645074 8.327409 9.339358 44 H 7.239610 8.323976 3.672051 4.670916 7.088255 45 H 7.989365 6.720030 7.451841 9.301083 11.178767 46 H 5.514467 4.932006 4.326711 5.982552 9.464896 47 H 9.719761 8.518003 8.804450 10.736533 13.278717 48 H 7.830874 7.208535 6.397943 8.050633 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468835 7.588593 0.000000 44 H 5.794837 4.163030 9.281444 0.000000 45 H 11.648708 9.217541 2.264318 10.098807 0.000000 46 H 8.457008 7.930455 4.785614 7.373305 4.294283 47 H 13.193133 11.100841 4.711446 11.255881 2.455790 48 H 10.499101 10.081510 6.340751 8.909000 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982206587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3365 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 -0.000001408 -0.000001064 2 9 0.000000117 -0.000001154 -0.000000333 3 9 -0.000000095 0.000000349 -0.000000136 4 8 -0.000000036 0.000000528 0.000000176 5 7 -0.000000173 -0.000000600 0.000001488 6 7 0.000000033 -0.000000024 -0.000000505 7 7 -0.000000219 0.000000162 0.000001566 8 7 -0.000000082 -0.000000690 0.000002151 9 7 -0.000000243 0.000001357 0.000000113 10 6 0.000000025 -0.000000114 0.000000127 11 6 0.000000078 -0.000000096 -0.000000704 12 6 0.000000076 -0.000000665 0.000000514 13 6 -0.000000051 0.000000087 -0.000000230 14 6 0.000000098 0.000000386 -0.000001315 15 6 0.000000197 -0.000000469 -0.000000675 16 6 0.000000046 -0.000000523 -0.000000065 17 6 -0.000000051 0.000000772 0.000000170 18 6 0.000000010 -0.000000474 -0.000000716 19 6 0.000000061 -0.000000413 -0.000000212 20 6 -0.000000193 0.000000843 0.000000092 21 6 0.000000018 -0.000000948 0.000001624 22 6 0.000000260 -0.000001148 -0.000000729 23 6 0.000000121 0.000000314 -0.000000124 24 6 0.000000100 -0.000000060 -0.000000475 25 6 -0.000000347 0.000000237 0.000002324 26 6 0.000000260 -0.000000337 -0.000000616 27 6 -0.000000023 0.000000714 -0.000000387 28 6 -0.000000059 -0.000000022 -0.000000470 29 6 0.000000008 0.000001006 -0.000000010 30 6 -0.000000059 0.000000707 -0.000000236 31 6 -0.000000146 0.000001084 -0.000000050 32 1 0.000000243 -0.000000638 -0.000000952 33 1 0.000000012 -0.000000636 0.000000653 34 1 0.000000048 -0.000001174 0.000000370 35 1 0.000000008 0.000000913 -0.000001082 36 1 0.000000068 0.000000639 -0.000001301 37 1 0.000000142 0.000000305 -0.000001828 38 1 -0.000000183 0.000000713 0.000000793 39 1 -0.000000141 0.000001208 0.000000247 40 1 0.000000140 -0.000000882 -0.000000347 41 1 -0.000000172 0.000001391 0.000000176 42 1 -0.000000013 -0.000001398 0.000001492 43 1 0.000000305 -0.000001564 -0.000000838 44 1 -0.000000324 0.000000438 0.000002658 45 1 0.000000179 -0.000000941 -0.000000711 46 1 -0.000000070 0.000000916 -0.000000196 47 1 0.000000068 -0.000000280 -0.000000489 48 1 -0.000000205 0.000001587 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000729 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 0.000000048 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= -2.05D-11 DEPred=-1.16D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00122 0.00219 0.00292 0.00360 0.00551 Eigenvalues --- 0.00642 0.00970 0.01235 0.01418 0.01504 Eigenvalues --- 0.01803 0.01889 0.02005 0.02061 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02182 Eigenvalues --- 0.02194 0.02209 0.02212 0.02236 0.02241 Eigenvalues --- 0.02249 0.02270 0.02278 0.02295 0.02451 Eigenvalues --- 0.02464 0.02519 0.02594 0.02903 0.03932 Eigenvalues --- 0.04877 0.04923 0.05415 0.05554 0.05632 Eigenvalues --- 0.05706 0.05851 0.06096 0.06569 0.06600 Eigenvalues --- 0.07036 0.08184 0.08388 0.09301 0.12679 Eigenvalues --- 0.14670 0.15274 0.15364 0.15975 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16040 0.16098 0.16191 0.17025 0.17151 Eigenvalues --- 0.17849 0.18914 0.20174 0.22050 0.22207 Eigenvalues --- 0.22709 0.22999 0.23268 0.23955 0.24173 Eigenvalues --- 0.24413 0.24692 0.24797 0.24991 0.25042 Eigenvalues --- 0.25120 0.25642 0.25858 0.26763 0.27212 Eigenvalues --- 0.28121 0.28917 0.29647 0.31024 0.31815 Eigenvalues --- 0.32519 0.33308 0.33686 0.34458 0.34510 Eigenvalues --- 0.34534 0.34639 0.34800 0.35223 0.35383 Eigenvalues --- 0.35403 0.35420 0.35457 0.35489 0.35543 Eigenvalues --- 0.35617 0.35648 0.35829 0.36030 0.36074 Eigenvalues --- 0.36235 0.41279 0.41835 0.42478 0.42998 Eigenvalues --- 0.43126 0.44942 0.45070 0.45632 0.46476 Eigenvalues --- 0.46758 0.47075 0.47585 0.47652 0.47782 Eigenvalues --- 0.48830 0.49306 0.50005 0.50785 0.52334 Eigenvalues --- 0.53577 0.54315 0.56052 0.56879 0.61885 Eigenvalues --- 0.64096 0.68455 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.10519383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45418 0.54582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.341868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721252 2.571823 2 9 0 -3.563304 -1.081503 1.750260 3 9 0 -7.003147 -1.086614 -1.416456 4 8 0 -0.861109 0.263009 -1.266421 5 7 0 -2.108789 2.032589 0.713264 6 7 0 1.543380 -1.030781 0.240101 7 7 0 -1.804675 2.730434 -0.400535 8 7 0 -3.487967 3.731866 0.714493 9 7 0 8.626441 0.976617 -1.667279 10 6 0 -1.548772 -0.219161 -0.143083 11 6 0 -0.888389 -1.573942 0.260460 12 6 0 -1.411875 0.799743 1.011140 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801921 -2.522867 -0.935995 15 6 0 0.473208 -1.397044 0.874665 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506024 -0.265234 -1.770078 18 6 0 2.642917 -0.977244 1.065333 19 6 0 -5.298926 -1.091088 0.190670 20 6 0 -4.839358 -0.472342 -2.107388 21 6 0 -3.115105 2.640406 1.360347 22 6 0 2.394474 -1.319065 2.371415 23 6 0 -5.715842 -0.882089 -1.115283 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661445 3.737620 -0.355488 26 6 0 5.118847 -0.609073 1.251252 27 6 0 3.995102 -0.122695 -0.828444 28 6 0 6.325096 -0.212489 0.699457 29 6 0 5.196980 0.275514 -1.390839 30 6 0 6.371534 0.234052 -0.628599 31 6 0 7.614821 0.643490 -1.202014 32 1 0 -1.536542 -2.017187 1.023380 33 1 0 -0.351217 1.024852 1.150452 34 1 0 -1.821699 0.405577 1.941213 35 1 0 -0.139624 -2.106770 -1.696429 36 1 0 -1.790439 -2.680093 -1.375165 37 1 0 -0.406721 -3.491410 -0.618865 38 1 0 -1.041923 1.220486 -1.327640 39 1 0 -2.795740 0.047122 -2.527377 40 1 0 -5.987951 -1.412732 0.962342 41 1 0 -5.199577 -0.321591 -3.118696 42 1 0 -3.531528 2.262183 2.283739 43 1 0 3.077078 -1.351393 3.208470 44 1 0 -2.680759 4.500101 -1.121953 45 1 0 5.103982 -0.961217 2.277592 46 1 0 3.079651 -0.093537 -1.408881 47 1 0 7.235635 -0.248721 1.287994 48 1 0 5.233711 0.620623 -2.418719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067109 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118503 4.790246 7 N 5.927957 4.716943 6.528863 2.779975 1.349082 8 N 7.147257 4.924125 6.333655 4.780939 2.188533 9 N 9.349038 12.825962 15.767177 9.522790 11.046594 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665052 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825693 3.020004 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635757 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769020 6.059553 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131824 5.853412 23 C 7.483952 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620262 11.117791 5.178963 6.584039 25 C 7.067919 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709302 12.421250 6.546684 7.714048 27 C 4.969549 8.043539 11.056056 4.891152 6.654292 28 C 6.078417 9.981976 13.523434 7.465408 8.727600 29 C 6.287438 9.404816 12.275958 6.059379 7.803130 30 C 6.763992 10.300032 13.462800 7.260770 8.772185 31 C 8.189153 11.689397 14.721557 8.484710 10.007322 32 H 2.771179 2.347685 6.058261 3.301317 4.101747 33 H 3.279889 3.887673 7.436093 2.584892 2.072613 34 H 3.390626 2.298056 6.352006 3.351413 2.058505 35 H 4.375477 4.965121 6.944570 2.514220 5.178661 36 H 4.786860 3.932788 5.450982 3.088257 5.164518 37 H 3.825537 4.624330 7.066260 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849644 3.386125 6.079311 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175780 6.676122 44 H 8.004257 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684146 12.658763 7.045641 7.964551 46 H 4.894649 7.421933 10.131588 3.959420 5.995316 47 H 6.780631 10.840862 14.517542 8.505537 9.636024 48 H 7.110597 9.882565 12.395962 6.213091 8.106496 6 7 8 9 10 6 N 0.000000 7 N 5.076083 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653108 12.650025 0.000000 10 C 3.219776 2.971847 4.484031 10.357993 0.000000 11 C 2.491774 4.450185 5.925837 10.037606 1.560251 12 C 3.560737 2.423776 3.604928 10.391006 1.545683 13 C 4.661746 3.413566 4.376849 11.802350 1.533383 14 C 3.018270 5.374886 7.004330 10.083411 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512580 4.289724 4.634797 12.902587 2.575382 17 C 5.488475 3.707325 4.706403 12.196289 2.545599 18 C 1.375811 5.972999 7.738640 6.862019 4.427777 19 C 6.842750 5.211846 5.178305 14.200114 3.864622 20 C 6.823627 4.730794 5.240671 13.550679 3.840644 21 C 6.036062 2.196824 1.321908 12.239224 3.590379 22 C 2.313000 6.458715 7.928456 7.772942 4.804339 23 C 7.386168 5.372002 5.440596 14.472753 4.330026 24 C 2.450739 6.681795 8.582092 5.392648 5.533336 25 C 6.385368 1.323068 1.352047 11.694456 4.115735 26 C 3.739549 7.862307 9.654487 4.830679 6.823001 27 C 2.824421 6.477721 8.557723 4.833367 5.586910 28 C 4.872928 8.715731 10.576123 3.508789 7.918821 29 C 4.208939 7.485353 9.581603 3.511291 6.877991 30 C 5.066115 8.551862 10.547435 2.591305 7.948105 31 C 6.461059 9.681148 11.682593 1.162248 9.264823 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940045 2.725272 4.166196 9.409584 2.157530 34 H 4.034930 3.299853 3.917332 11.068465 2.192961 35 H 2.782157 5.277336 7.149379 9.292578 2.821640 36 H 4.055078 5.497627 6.954243 11.043924 2.762719 37 H 3.255059 6.380696 7.965403 10.132149 3.498323 38 H 3.769590 1.929055 4.057150 9.677401 1.932008 39 H 5.258209 3.564523 4.956434 11.492169 2.703829 40 H 7.575517 6.043431 5.725229 15.040091 4.727884 41 H 7.566500 5.313060 5.835534 13.962476 4.710960 42 H 6.385512 3.225927 2.150441 12.848324 3.997231 43 H 3.356522 7.315583 8.669445 7.745191 5.823517 44 H 7.091488 2.102306 2.148093 11.856015 4.950860 45 H 4.102938 8.278297 9.914126 5.632489 7.118247 46 H 2.440839 5.731336 7.891516 5.654987 4.800033 47 H 5.840502 9.667145 11.452930 3.488472 8.900261 48 H 4.838905 7.619924 9.775711 3.493138 7.203181 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543756 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164375 6.685263 8.328178 6.595616 4.727016 27 C 5.209637 5.785357 7.039577 5.365056 4.114400 28 C 7.353955 7.809128 9.428933 7.668567 5.973146 29 C 6.571073 7.051332 8.307922 6.635106 5.499453 30 C 7.534306 7.974347 9.425679 7.691135 6.301630 31 C 8.908447 9.295360 10.723862 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272324 6.979277 45 H 6.352383 6.867406 8.598837 6.902578 4.858212 46 H 4.552322 5.179600 6.189216 4.603462 3.702331 47 H 8.295288 8.715236 10.415142 8.644083 6.871674 48 H 7.033792 7.480630 8.555443 6.964830 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648110 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154904 25 C 4.861518 4.328650 7.237744 5.529106 5.053339 26 C 9.117621 9.145221 2.510049 10.482708 10.510233 27 C 8.097914 7.561341 2.478921 9.399752 8.933399 28 C 10.310571 10.136682 3.778513 11.668278 11.514814 29 C 9.417327 8.728030 3.758380 10.702001 10.089639 30 C 10.450988 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172362 5.699779 13.103938 12.536800 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602843 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170793 5.125249 35 H 4.566251 3.837881 4.079913 5.586695 4.992769 36 H 3.377548 2.988433 5.339510 4.157674 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777229 7.078289 4.330018 5.335732 43 H 7.566084 8.324838 2.218450 8.906870 9.576066 44 H 5.749554 4.879503 7.945254 6.311828 5.509612 45 H 9.243674 9.539404 2.743478 10.610966 10.878283 46 H 7.330824 6.597807 2.663345 8.588028 7.958775 47 H 11.244280 11.168497 4.655468 12.610667 12.545281 48 H 9.755253 8.808430 4.626447 10.985231 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794531 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590021 7.924477 0.000000 26 C 8.852625 3.030027 11.093490 1.402127 9.055843 27 C 7.936030 3.772587 9.744814 1.401826 7.709432 28 C 9.883986 4.412454 12.195321 2.423649 9.872902 29 C 9.069316 4.954925 10.977507 2.423791 8.649450 30 C 9.987130 5.218167 12.148552 2.801346 9.692487 31 C 11.210918 6.623673 13.417955 4.230402 10.765310 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810973 6.127739 4.619752 3.868348 34 H 2.646651 4.575541 5.115135 6.014859 4.133100 35 H 6.382244 4.856901 5.738623 4.878541 6.504967 36 H 6.127435 5.779511 4.325407 6.384903 6.556327 37 H 6.989405 4.637623 5.936477 5.353096 7.577072 38 H 3.679610 5.651650 5.129467 5.596203 3.147045 39 H 4.684177 7.266563 3.374083 7.406546 4.284263 40 H 4.983932 8.500547 2.161516 9.970623 6.271239 41 H 5.760232 9.423687 2.143443 9.829093 5.527623 42 H 1.081255 6.924632 5.119670 8.182861 3.146343 43 H 7.595600 1.080581 9.809717 2.947931 8.457571 44 H 3.131922 8.474922 6.178976 8.491056 1.081304 45 H 9.020333 2.734647 11.339597 2.163448 9.450610 46 H 7.315604 4.032620 8.835650 2.144818 6.981947 47 H 10.746632 5.075065 13.187784 3.407519 10.795561 48 H 9.384220 5.896528 11.128782 3.407726 8.735335 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709770 4.911556 6.804967 6.148346 6.998984 34 H 7.048172 6.464150 8.264033 7.770543 8.588505 35 H 6.211556 4.667538 7.149907 5.852179 7.001063 36 H 7.676289 6.349148 8.732413 7.586823 8.698702 37 H 6.506696 5.546910 7.603069 6.796110 7.734591 38 H 6.924815 5.236884 7.774029 6.310379 7.511396 39 H 8.794846 7.002195 9.678301 8.076352 9.363718 40 H 11.139582 10.224111 12.374200 11.553801 12.569800 41 H 11.209325 9.477707 12.141182 10.556061 11.849048 42 H 9.172738 8.486665 10.285281 9.676582 10.519775 43 H 2.924134 4.318466 4.259327 5.319253 5.300017 44 H 9.621310 8.125485 10.326252 8.943054 10.019311 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314884 3.267285 0.000000 34 H 9.949090 2.606438 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676862 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587542 3.519187 40 H 13.926518 4.492675 6.144100 4.649956 6.461709 41 H 12.992839 5.783568 6.598873 6.127112 5.550931 42 H 11.790324 4.886869 3.595790 2.547121 6.814287 43 H 6.634986 5.148145 4.651365 5.356389 5.914035 44 H 10.994491 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839933 5.913892 7.067272 6.678363 46 H 4.599323 5.561076 4.424006 5.957807 3.807823 47 H 2.672071 8.952574 7.694233 9.104400 8.170285 48 H 2.674057 8.040051 6.640316 8.296629 6.069028 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508361 5.347403 4.613579 43 H 6.816735 5.600449 6.645076 8.327411 9.339358 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989381 6.720058 7.451824 9.301079 11.178762 46 H 5.514452 4.931982 4.326734 5.982561 9.464902 47 H 9.719774 8.518024 8.804435 10.736529 13.278712 48 H 7.830863 7.208520 6.397958 8.050639 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468837 7.588593 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648707 9.217504 2.264312 10.098767 0.000000 46 H 8.457014 7.930482 4.785618 7.373341 4.294283 47 H 13.193131 11.100808 4.711444 11.255844 2.455789 48 H 10.499106 10.081530 6.340755 8.909028 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980499967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3393 443. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3532 234. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000288 -0.000001349 -0.000000927 2 9 0.000000159 -0.000001161 -0.000000327 3 9 -0.000000036 0.000000358 -0.000000130 4 8 -0.000000100 0.000000662 0.000000252 5 7 -0.000000040 -0.000000430 0.000001154 6 7 0.000000145 -0.000000030 -0.000000641 7 7 -0.000000259 0.000000088 0.000001772 8 7 -0.000000276 -0.000000494 0.000002302 9 7 -0.000000099 0.000001411 0.000000045 10 6 -0.000000019 0.000000007 0.000000025 11 6 0.000000074 -0.000000197 -0.000000783 12 6 -0.000000011 -0.000000588 0.000000590 13 6 -0.000000022 0.000000055 -0.000000015 14 6 0.000000075 0.000000447 -0.000001270 15 6 0.000000048 -0.000000484 -0.000000682 16 6 0.000000094 -0.000000484 -0.000000221 17 6 -0.000000071 0.000000753 0.000000140 18 6 0.000000166 -0.000000448 -0.000000538 19 6 0.000000073 -0.000000416 -0.000000223 20 6 -0.000000093 0.000000863 0.000000069 21 6 0.000000001 -0.000001069 0.000001708 22 6 0.000000196 -0.000001148 -0.000000857 23 6 -0.000000023 0.000000267 -0.000000074 24 6 0.000000050 -0.000000053 -0.000000507 25 6 -0.000000105 -0.000000057 0.000002147 26 6 0.000000087 -0.000000398 -0.000000603 27 6 -0.000000015 0.000000677 -0.000000227 28 6 0.000000063 -0.000000009 -0.000000508 29 6 -0.000000054 0.000001050 -0.000000070 30 6 0.000000000 0.000000716 -0.000000226 31 6 -0.000000314 0.000001014 0.000000046 32 1 0.000000176 -0.000000653 -0.000000949 33 1 -0.000000010 -0.000000666 0.000000627 34 1 0.000000094 -0.000001166 0.000000378 35 1 0.000000021 0.000000910 -0.000001089 36 1 0.000000071 0.000000637 -0.000001298 37 1 0.000000162 0.000000299 -0.000001819 38 1 -0.000000146 0.000000627 0.000000769 39 1 -0.000000166 0.000001203 0.000000244 40 1 0.000000131 -0.000000873 -0.000000362 41 1 -0.000000172 0.000001388 0.000000182 42 1 -0.000000022 -0.000001446 0.000001513 43 1 0.000000236 -0.000001573 -0.000000894 44 1 -0.000000347 0.000000472 0.000002653 45 1 0.000000190 -0.000000959 -0.000000779 46 1 -0.000000081 0.000000944 -0.000000181 47 1 0.000000068 -0.000000305 -0.000000519 48 1 -0.000000190 0.000001607 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002653 RMS 0.000000729 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 0.000000026 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= 1.73D-11 DEPred=-1.34D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00125 0.00268 0.00298 0.00366 0.00543 Eigenvalues --- 0.00629 0.00973 0.01227 0.01423 0.01500 Eigenvalues --- 0.01802 0.01885 0.02001 0.02060 0.02074 Eigenvalues --- 0.02136 0.02144 0.02172 0.02174 0.02182 Eigenvalues --- 0.02192 0.02209 0.02213 0.02230 0.02240 Eigenvalues --- 0.02249 0.02270 0.02278 0.02296 0.02450 Eigenvalues --- 0.02467 0.02518 0.02597 0.02904 0.03930 Eigenvalues --- 0.04866 0.04917 0.05426 0.05551 0.05631 Eigenvalues --- 0.05706 0.05855 0.06064 0.06568 0.06576 Eigenvalues --- 0.07037 0.08136 0.08386 0.09301 0.12657 Eigenvalues --- 0.14616 0.15279 0.15310 0.15971 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16041 0.16097 0.16189 0.17030 0.17157 Eigenvalues --- 0.17736 0.18903 0.20351 0.22050 0.22220 Eigenvalues --- 0.22706 0.23014 0.23238 0.23911 0.24168 Eigenvalues --- 0.24344 0.24691 0.24804 0.24996 0.25039 Eigenvalues --- 0.25126 0.25656 0.25854 0.26733 0.27209 Eigenvalues --- 0.28116 0.28912 0.29644 0.30953 0.31851 Eigenvalues --- 0.32514 0.33276 0.33713 0.34457 0.34511 Eigenvalues --- 0.34536 0.34639 0.34797 0.35240 0.35356 Eigenvalues --- 0.35403 0.35417 0.35440 0.35488 0.35544 Eigenvalues --- 0.35619 0.35649 0.35830 0.36018 0.36057 Eigenvalues --- 0.36258 0.41217 0.41821 0.42470 0.42966 Eigenvalues --- 0.43124 0.44916 0.45094 0.45628 0.46458 Eigenvalues --- 0.46759 0.47084 0.47594 0.47651 0.47779 Eigenvalues --- 0.48846 0.49316 0.49931 0.50773 0.52181 Eigenvalues --- 0.53547 0.54231 0.55929 0.56840 0.61862 Eigenvalues --- 0.64086 0.68263 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.42857825D-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= 1.24838370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.13595 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12838 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000018 0.000004 NO Predicted change in Energy=-3.860832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721236 2.571830 2 9 0 -3.563305 -1.081497 1.750261 3 9 0 -7.003143 -1.086626 -1.416460 4 8 0 -0.861108 0.263012 -1.266418 5 7 0 -2.108794 2.032592 0.713262 6 7 0 1.543381 -1.030779 0.240104 7 7 0 -1.804679 2.730436 -0.400538 8 7 0 -3.487980 3.731863 0.714482 9 7 0 8.626443 0.976608 -1.667283 10 6 0 -1.548772 -0.219157 -0.143081 11 6 0 -0.888388 -1.573937 0.260466 12 6 0 -1.411878 0.799748 1.011141 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801919 -2.522865 -0.935987 15 6 0 0.473208 -1.397037 0.874670 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506021 -0.265238 -1.770079 18 6 0 2.642918 -0.977240 1.065335 19 6 0 -5.298925 -1.091091 0.190669 20 6 0 -4.839354 -0.472350 -2.107390 21 6 0 -3.115115 2.640405 1.360339 22 6 0 2.394475 -1.319054 2.371419 23 6 0 -5.715839 -0.882096 -1.115286 24 6 0 3.936047 -0.568144 0.499413 25 6 0 -2.661454 3.737618 -0.355496 26 6 0 5.118855 -0.609108 1.251241 27 6 0 3.995098 -0.122664 -0.828434 28 6 0 6.325105 -0.212526 0.699444 29 6 0 5.196976 0.275543 -1.390829 30 6 0 6.371536 0.234047 -0.628601 31 6 0 7.614823 0.643483 -1.202017 32 1 0 -1.536542 -2.017181 1.023387 33 1 0 -0.351220 1.024860 1.150452 34 1 0 -1.821701 0.405585 1.941214 35 1 0 -0.139622 -2.106769 -1.696423 36 1 0 -1.790437 -2.680094 -1.375156 37 1 0 -0.406717 -3.491406 -0.618855 38 1 0 -1.041924 1.220488 -1.327640 39 1 0 -2.795737 0.047117 -2.527377 40 1 0 -5.987950 -1.412735 0.962340 41 1 0 -5.199572 -0.321603 -3.118699 42 1 0 -3.531541 2.262182 2.283730 43 1 0 3.077080 -1.351375 3.208475 44 1 0 -2.680768 4.500099 -1.121962 45 1 0 5.103995 -0.961280 2.277571 46 1 0 3.079642 -0.093481 -1.408861 47 1 0 7.235648 -0.248785 1.287972 48 1 0 5.233702 0.620677 -2.418701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735255 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067106 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325541 8.705768 3.118504 4.790251 7 N 5.927954 4.716942 6.528866 2.779975 1.349082 8 N 7.147256 4.924119 6.333650 4.780937 2.188533 9 N 9.349038 12.825965 15.767175 9.522790 11.046602 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834250 12 C 3.665050 2.951952 6.380745 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383480 2.806028 5.017981 15 C 1.748712 4.142423 7.825692 3.020003 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453940 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244774 9.960812 4.387881 5.635763 19 C 6.524279 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947526 3.769015 6.059549 4.199096 1.341949 22 C 1.711967 5.994782 10.134953 5.131823 5.853414 23 C 7.483952 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620265 11.117790 5.178964 6.584046 25 C 7.067917 5.335862 6.576416 4.017949 2.086813 26 C 4.704571 8.709310 12.421251 6.546690 7.714073 27 C 4.969548 8.043537 11.056052 4.891146 6.654281 28 C 6.078417 9.981983 13.523435 7.465414 8.727623 29 C 6.287437 9.404814 12.275955 6.059374 7.803121 30 C 6.763992 10.300035 13.462799 7.260771 8.772193 31 C 8.189152 11.689399 14.721556 8.484710 10.007330 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279887 3.887673 7.436093 2.584891 2.072613 34 H 3.390624 2.298056 6.352008 3.351413 2.058506 35 H 4.375479 4.965120 6.944565 2.514220 5.178661 36 H 4.786862 3.932786 5.450977 3.088259 5.164518 37 H 3.825539 4.624330 7.066257 3.836856 5.931793 38 H 5.200374 4.596735 6.392715 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849643 3.386117 6.079305 4.871493 2.131499 43 H 2.447902 6.803965 11.093737 6.175778 6.676123 44 H 8.004254 6.338986 7.069735 4.613560 3.127904 45 H 4.436945 8.684158 12.658766 7.045651 7.964588 46 H 4.894648 7.421925 10.131581 3.959404 5.995286 47 H 6.780631 10.840872 14.517545 8.505545 9.636056 48 H 7.110596 9.882559 12.395957 6.213082 8.106476 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653115 12.650039 0.000000 10 C 3.219777 2.971847 4.484028 10.357994 0.000000 11 C 2.491774 4.450185 5.925835 10.037605 1.560251 12 C 3.560742 2.423775 3.604928 10.391012 1.545683 13 C 4.661747 3.413567 4.376844 11.802351 1.533383 14 C 3.018268 5.374886 7.004327 10.083408 2.548246 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634791 12.902588 2.575382 17 C 5.488474 3.707327 4.706398 12.196288 2.545598 18 C 1.375811 5.973004 7.738648 6.862018 4.427779 19 C 6.842750 5.211847 5.178299 14.200114 3.864622 20 C 6.823626 4.730797 5.240666 13.550678 3.840644 21 C 6.036067 2.196824 1.321908 12.239237 3.590376 22 C 2.313000 6.458716 7.928460 7.772941 4.804339 23 C 7.386167 5.372004 5.440591 14.472752 4.330026 24 C 2.450739 6.681802 8.582103 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694468 4.115733 26 C 3.739548 7.862331 9.654520 4.830679 6.823008 27 C 2.824422 6.477707 8.557711 4.833366 5.586905 28 C 4.872927 8.715754 10.576156 3.508789 7.918827 29 C 4.208940 7.485342 9.581594 3.511291 6.877988 30 C 5.066115 8.551869 10.547448 2.591305 7.948107 31 C 6.461059 9.681155 11.682607 1.162248 9.264824 32 H 3.327528 4.963802 6.079066 10.931090 2.143289 33 H 2.940051 2.725271 4.166197 9.409591 2.157530 34 H 4.034934 3.299853 3.917332 11.068470 2.192961 35 H 2.782155 5.277336 7.149376 9.292576 2.821639 36 H 4.055076 5.497628 6.954238 11.043921 2.762719 37 H 3.255054 6.380696 7.965400 10.132143 3.498323 38 H 3.769592 1.929056 4.057149 9.677404 1.932008 39 H 5.258208 3.564526 4.956431 11.492167 2.703829 40 H 7.575517 6.043431 5.725222 15.040092 4.727884 41 H 7.566498 5.313063 5.835530 13.962473 4.710959 42 H 6.385517 3.225927 2.150442 12.848338 3.997228 43 H 3.356522 7.315581 8.669448 7.745189 5.823516 44 H 7.091492 2.102306 2.148093 11.856027 4.950859 45 H 4.102935 8.278334 9.914175 5.632489 7.118258 46 H 2.440842 5.731301 7.891483 5.654987 4.800021 47 H 5.840501 9.667179 11.452976 3.488471 8.900271 48 H 4.838907 7.619900 9.775687 3.493137 7.203174 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834276 4.483824 17 C 3.561995 3.640717 1.396149 3.620049 4.910187 18 C 3.670693 4.427414 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852050 5.820566 20 C 4.736070 4.805316 2.440510 4.677357 6.162065 21 C 4.891699 2.531991 3.598991 6.106009 5.423364 22 C 3.911302 4.563770 6.183127 4.754475 2.436720 23 C 5.067111 5.086686 2.796763 5.183713 6.521457 24 C 4.933953 5.543761 7.031996 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164373 6.685282 8.328183 6.595604 4.727015 27 C 5.209638 5.785349 7.039573 5.365063 4.114401 28 C 7.353953 7.809145 9.428938 7.668557 5.973145 29 C 6.571074 7.051326 8.307918 6.635111 5.499453 30 C 7.534305 7.974353 9.425680 7.691132 6.301629 31 C 8.908446 9.295365 10.723863 8.996559 7.712264 32 H 1.094813 2.819713 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230137 3.107019 35 H 2.161937 4.171016 3.544625 1.090888 2.736749 36 H 2.170837 4.236393 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934116 40 H 5.150159 5.083099 3.426089 5.633023 6.461772 41 H 5.619021 5.714861 3.426162 5.380440 7.020255 42 H 5.078943 2.872484 3.903500 6.380759 5.604761 43 H 4.946234 5.441171 7.184538 5.796170 3.496981 44 H 6.482101 4.455649 5.010260 7.272322 6.979277 45 H 6.352379 6.867434 8.598845 6.902559 4.858209 46 H 4.552325 5.179577 6.189206 4.603480 3.702333 47 H 8.295286 8.715260 10.415149 8.644068 6.871673 48 H 7.033794 7.480616 8.555436 6.964841 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720218 4.288949 6.806566 4.478975 4.968641 22 C 6.648111 7.285492 1.372740 7.999753 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786316 1.469629 9.254917 9.154903 25 C 4.861515 4.328649 7.237749 5.529103 5.053337 26 C 9.117627 9.145223 2.510048 10.482712 10.510234 27 C 8.097910 7.561336 2.478921 9.399749 8.933395 28 C 10.310577 10.136684 3.778513 11.668281 11.514815 29 C 9.417324 8.728026 3.758380 10.701998 10.089634 30 C 10.450989 9.955823 4.270741 11.773991 11.330043 31 C 11.795444 11.172361 5.699778 13.103939 12.536798 32 H 2.737325 3.840782 4.307101 3.963154 4.805917 33 H 4.134278 4.488499 3.602849 5.466097 5.744433 34 H 2.891723 4.130452 4.755228 4.170795 5.125251 35 H 4.566249 3.837877 4.079911 5.586691 4.992764 36 H 3.377545 2.988431 5.339508 4.157671 3.834865 37 H 4.549277 4.619434 4.296254 5.509133 5.565852 38 H 4.019690 2.911170 4.912678 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644271 4.777224 7.078297 4.330010 5.335727 43 H 7.566085 8.324837 2.218450 8.906871 9.576065 44 H 5.749551 4.879501 7.945259 6.311826 5.509611 45 H 9.243683 9.539409 2.743477 10.610973 10.878286 46 H 7.330816 6.597798 2.663345 8.588021 7.958767 47 H 11.244288 11.168501 4.655468 12.610673 12.545283 48 H 9.755247 8.808423 4.626447 10.985226 10.136966 21 22 23 24 25 21 C 0.000000 22 C 6.859678 0.000000 23 C 5.029960 8.838848 0.000000 24 C 7.794541 2.538645 9.791053 0.000000 25 C 2.086570 7.653000 5.590019 7.924486 0.000000 26 C 8.852655 3.030028 11.093492 1.402126 9.055873 27 C 7.936020 3.772585 9.744810 1.401826 7.709418 28 C 9.884015 4.412454 12.195323 2.423649 9.872931 29 C 9.069309 4.954923 10.977504 2.423791 8.649439 30 C 9.987142 5.218166 12.148551 2.801345 9.692497 31 C 11.210930 6.623672 13.417954 4.230402 10.765321 32 H 4.929356 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810976 6.127739 4.619759 3.868348 34 H 2.646651 4.575543 5.115137 6.014865 4.133100 35 H 6.382242 4.856900 5.738618 4.878538 6.504966 36 H 6.127431 5.779511 4.325403 6.384900 6.556326 37 H 6.989402 4.637621 5.936474 5.353090 7.577071 38 H 3.679609 5.651650 5.129468 5.596205 3.147044 39 H 4.684174 7.266562 3.374083 7.406545 4.284262 40 H 4.983927 8.500549 2.161516 9.970624 6.271236 41 H 5.760228 9.423686 2.143443 9.829091 5.527622 42 H 1.081255 6.924637 5.119664 8.182872 3.146343 43 H 7.595604 1.080581 9.809717 2.947930 8.457571 44 H 3.131922 8.474924 6.178975 8.491064 1.081304 45 H 9.020378 2.734649 11.339601 2.163448 9.450655 46 H 7.315574 4.032617 8.835643 2.144818 6.981910 47 H 10.746672 5.075066 13.187788 3.407519 10.795602 48 H 9.384199 5.896526 11.128777 3.407725 8.735309 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709793 4.911546 6.804987 6.148339 6.998991 34 H 7.048190 6.464143 8.264048 7.770537 8.588510 35 H 6.211544 4.667546 7.149897 5.852185 7.001060 36 H 7.676279 6.349154 8.732404 7.586829 8.698699 37 H 6.506676 5.546920 7.603051 6.796118 7.734586 38 H 6.924828 5.236874 7.774041 6.310371 7.511399 39 H 8.794847 7.002190 9.678302 8.076347 9.363717 40 H 11.139587 10.224108 12.374204 11.553798 12.569801 41 H 11.209324 9.477702 12.141181 10.556056 11.849045 42 H 9.172769 8.486656 10.285310 9.676576 10.519788 43 H 2.924136 4.318463 4.259328 5.319250 5.300015 44 H 9.621341 8.125471 10.326282 8.943042 10.019322 45 H 1.085173 3.402968 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314891 3.267285 0.000000 34 H 9.949095 2.606438 1.780764 0.000000 35 H 8.242557 3.058884 4.237519 4.730085 0.000000 36 H 9.976726 2.501384 4.709217 4.529978 1.776824 37 H 9.043367 2.479274 4.850793 4.872645 1.774743 38 H 8.676865 4.031684 2.579977 3.457966 3.467100 39 H 10.511517 4.295907 4.523060 4.587543 3.519183 40 H 13.926518 4.492674 6.144101 4.649958 6.461706 41 H 12.992836 5.783567 6.598873 6.127115 5.550926 42 H 11.790337 4.886864 3.595792 2.547121 6.814283 43 H 6.634984 5.148146 4.651365 5.356389 5.914035 44 H 10.994503 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839929 5.913926 7.067299 6.678344 46 H 4.599323 5.561079 4.423978 5.957787 3.807844 47 H 2.672070 8.952572 7.694261 9.104422 8.170271 48 H 2.674057 8.040054 6.640299 8.296616 6.069041 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968823 6.162079 6.053185 4.949699 0.000000 41 H 4.497179 6.266445 4.782465 2.502806 4.297323 42 H 6.391008 7.161934 4.508360 5.347399 4.613570 43 H 6.816736 5.600449 6.645074 8.327409 9.339360 44 H 7.239610 8.323976 3.672051 4.670916 7.088256 45 H 7.989363 6.720027 7.451843 9.301083 11.178769 46 H 5.514469 4.932008 4.326709 5.982551 9.464895 47 H 9.719759 8.518000 8.804452 10.736532 13.278718 48 H 7.830875 7.208536 6.397942 8.050631 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468835 7.588598 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648708 9.217549 2.264319 10.098812 0.000000 46 H 8.457006 7.930454 4.785614 7.373303 4.294283 47 H 13.193132 11.100849 4.711447 11.255887 2.455790 48 H 10.499099 10.081512 6.340751 8.909000 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981415092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3447 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 817 239. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000001389 -0.000001027 2 9 0.000000129 -0.000001159 -0.000000327 3 9 -0.000000061 0.000000356 -0.000000127 4 8 -0.000000064 0.000000540 0.000000192 5 7 -0.000000152 -0.000000645 0.000001488 6 7 -0.000000042 -0.000000043 -0.000000504 7 7 -0.000000163 0.000000166 0.000001535 8 7 -0.000000013 -0.000000696 0.000002184 9 7 -0.000000250 0.000001361 0.000000117 10 6 0.000000049 -0.000000114 0.000000098 11 6 0.000000097 -0.000000110 -0.000000679 12 6 0.000000073 -0.000000687 0.000000519 13 6 -0.000000027 0.000000106 -0.000000178 14 6 0.000000107 0.000000405 -0.000001306 15 6 0.000000268 -0.000000466 -0.000000745 16 6 0.000000036 -0.000000522 -0.000000065 17 6 -0.000000085 0.000000766 0.000000129 18 6 -0.000000015 -0.000000450 -0.000000771 19 6 0.000000060 -0.000000412 -0.000000220 20 6 -0.000000176 0.000000844 0.000000101 21 6 -0.000000064 -0.000000870 0.000001612 22 6 0.000000251 -0.000001183 -0.000000702 23 6 0.000000081 0.000000307 -0.000000140 24 6 0.000000087 -0.000000056 -0.000000471 25 6 -0.000000439 0.000000233 0.000002332 26 6 0.000000253 -0.000000360 -0.000000573 27 6 -0.000000060 0.000000712 -0.000000399 28 6 -0.000000030 -0.000000031 -0.000000430 29 6 -0.000000039 0.000001015 -0.000000050 30 6 -0.000000039 0.000000712 -0.000000230 31 6 -0.000000059 0.000001105 -0.000000087 32 1 0.000000219 -0.000000640 -0.000000959 33 1 0.000000015 -0.000000632 0.000000649 34 1 0.000000055 -0.000001178 0.000000372 35 1 0.000000007 0.000000909 -0.000001078 36 1 0.000000067 0.000000639 -0.000001299 37 1 0.000000143 0.000000314 -0.000001827 38 1 -0.000000177 0.000000705 0.000000798 39 1 -0.000000135 0.000001209 0.000000245 40 1 0.000000140 -0.000000879 -0.000000351 41 1 -0.000000170 0.000001391 0.000000183 42 1 0.000000003 -0.000001412 0.000001474 43 1 0.000000323 -0.000001565 -0.000000812 44 1 -0.000000313 0.000000424 0.000002663 45 1 0.000000170 -0.000000943 -0.000000720 46 1 -0.000000077 0.000000912 -0.000000185 47 1 0.000000076 -0.000000279 -0.000000487 48 1 -0.000000204 0.000001590 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000046 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= -3.68D-11 DEPred=-3.86D-12 R= 9.54D+00 Trust test= 9.54D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00121 0.00227 0.00288 0.00360 0.00548 Eigenvalues --- 0.00638 0.00970 0.01230 0.01422 0.01504 Eigenvalues --- 0.01803 0.01889 0.02003 0.02062 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02182 Eigenvalues --- 0.02195 0.02209 0.02212 0.02237 0.02241 Eigenvalues --- 0.02249 0.02270 0.02278 0.02296 0.02453 Eigenvalues --- 0.02466 0.02519 0.02592 0.02902 0.03931 Eigenvalues --- 0.04873 0.04923 0.05413 0.05554 0.05632 Eigenvalues --- 0.05706 0.05852 0.06097 0.06568 0.06599 Eigenvalues --- 0.07036 0.08199 0.08388 0.09302 0.12669 Eigenvalues --- 0.14671 0.15288 0.15336 0.15976 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16041 0.16098 0.16190 0.17039 0.17145 Eigenvalues --- 0.17839 0.18919 0.20183 0.22052 0.22211 Eigenvalues --- 0.22714 0.23015 0.23265 0.23955 0.24177 Eigenvalues --- 0.24401 0.24691 0.24798 0.24991 0.25040 Eigenvalues --- 0.25128 0.25634 0.25858 0.26763 0.27195 Eigenvalues --- 0.28118 0.28911 0.29646 0.31012 0.31814 Eigenvalues --- 0.32523 0.33291 0.33705 0.34457 0.34510 Eigenvalues --- 0.34530 0.34638 0.34797 0.35228 0.35388 Eigenvalues --- 0.35402 0.35419 0.35466 0.35491 0.35542 Eigenvalues --- 0.35618 0.35655 0.35828 0.36009 0.36079 Eigenvalues --- 0.36225 0.41285 0.41826 0.42480 0.43000 Eigenvalues --- 0.43147 0.44927 0.45097 0.45643 0.46459 Eigenvalues --- 0.46745 0.47012 0.47562 0.47655 0.47771 Eigenvalues --- 0.48830 0.49303 0.49918 0.50749 0.52325 Eigenvalues --- 0.53576 0.54297 0.56026 0.56896 0.61817 Eigenvalues --- 0.64105 0.68474 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.79681041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20944609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64963 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 -0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00001 0.00001 3.12605 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 0.00000 0.00000 -0.99422 D11 1.08934 0.00000 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0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.285673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721255 2.571816 2 9 0 -3.563305 -1.081515 1.750253 3 9 0 -7.003146 -1.086605 -1.416465 4 8 0 -0.861108 0.263020 -1.266416 5 7 0 -2.108792 2.032585 0.713281 6 7 0 1.543381 -1.030782 0.240095 7 7 0 -1.804681 2.730437 -0.400515 8 7 0 -3.487972 3.731861 0.714523 9 7 0 8.626447 0.976597 -1.667286 10 6 0 -1.548772 -0.219158 -0.143083 11 6 0 -0.888389 -1.573942 0.260452 12 6 0 -1.411876 0.799737 1.011148 13 6 0 -3.027571 -0.455751 -0.472384 14 6 0 -0.801920 -2.522859 -0.936009 15 6 0 0.473208 -1.397046 0.874657 16 6 0 -3.961896 -0.872442 0.475503 17 6 0 -3.506023 -0.265221 -1.770079 18 6 0 2.642917 -0.977243 1.065329 19 6 0 -5.298926 -1.091090 0.190662 20 6 0 -4.839357 -0.472327 -2.107391 21 6 0 -3.115107 2.640396 1.360369 22 6 0 2.394471 -1.319065 2.371411 23 6 0 -5.715842 -0.882081 -1.115290 24 6 0 3.936046 -0.568144 0.499409 25 6 0 -2.661451 3.737623 -0.355459 26 6 0 5.118836 -0.609008 1.251272 27 6 0 3.995116 -0.122762 -0.828469 28 6 0 6.325087 -0.212429 0.699475 29 6 0 5.196995 0.275440 -1.390865 30 6 0 6.371538 0.234042 -0.628604 31 6 0 7.614826 0.643475 -1.202020 32 1 0 -1.536541 -2.017192 1.023369 33 1 0 -0.351219 1.024847 1.150461 34 1 0 -1.821700 0.405565 1.941218 35 1 0 -0.139623 -2.106757 -1.696441 36 1 0 -1.790438 -2.680083 -1.375180 37 1 0 -0.406718 -3.491404 -0.618886 38 1 0 -1.041926 1.220497 -1.327630 39 1 0 -2.795739 0.047141 -2.527375 40 1 0 -5.987951 -1.412740 0.962331 41 1 0 -5.199575 -0.321568 -3.118698 42 1 0 -3.531529 2.262167 2.283759 43 1 0 3.077075 -1.351398 3.208467 44 1 0 -2.680767 4.500109 -1.121918 45 1 0 5.103962 -0.961092 2.277632 46 1 0 3.079673 -0.093652 -1.408922 47 1 0 7.235616 -0.248608 1.288030 48 1 0 5.233736 0.620496 -2.418763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067100 3.590061 6.182222 2.933816 0.000000 6 N 2.560281 5.325542 8.705770 3.118504 4.790250 7 N 5.927950 4.716942 6.528860 2.779975 1.349082 8 N 7.147248 4.924124 6.333654 4.780940 2.188533 9 N 9.349040 12.825968 15.767178 9.522793 11.046609 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665044 2.951954 6.380744 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905473 14 C 3.915703 4.113238 6.383484 2.806028 5.017982 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387879 5.635756 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947517 3.769020 6.059554 4.199099 1.341949 22 C 1.711967 5.994779 10.134952 5.131820 5.853404 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178963 6.584041 25 C 7.067911 5.335864 6.576414 4.017952 2.086814 26 C 4.704571 8.709295 12.421247 6.546672 7.714017 27 C 4.969551 8.043553 11.056062 4.891170 6.654338 28 C 6.078418 9.981971 13.523431 7.465399 8.727577 29 C 6.287440 9.404829 12.275963 6.059395 7.803174 30 C 6.763994 10.300037 13.462801 7.260772 8.772195 31 C 8.189154 11.689402 14.721558 8.484713 10.007335 32 H 2.771178 2.347685 6.058263 3.301317 4.101746 33 H 3.279880 3.887674 7.436093 2.584891 2.072613 34 H 3.390618 2.298057 6.352007 3.351413 2.058505 35 H 4.375480 4.965121 6.944569 2.514220 5.178662 36 H 4.786863 3.932786 5.450982 3.088259 5.164519 37 H 3.825542 4.624330 7.066262 3.836856 5.931793 38 H 5.200372 4.596735 6.392711 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849633 3.386126 6.079315 4.871497 2.131499 43 H 2.447902 6.803961 11.093736 6.175776 6.676115 44 H 8.004249 6.338988 7.069731 4.613563 3.127905 45 H 4.436945 8.684132 12.658758 7.045622 7.964491 46 H 4.894651 7.421956 10.131597 3.959455 5.995399 47 H 6.780631 10.840852 14.517536 8.505521 9.635981 48 H 7.110598 9.882584 12.395970 6.213117 8.106566 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653126 12.650045 0.000000 10 C 3.219778 2.971847 4.484031 10.357997 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391016 1.545683 13 C 4.661747 3.413565 4.376850 11.802354 1.533383 14 C 3.018269 5.374886 7.004331 10.083405 2.548246 15 C 1.296953 4.883745 6.482459 8.864026 2.551787 16 C 5.512582 4.289722 4.634796 12.902591 2.575382 17 C 5.488476 3.707322 4.706403 12.196291 2.545599 18 C 1.375811 5.972999 7.738638 6.862019 4.427777 19 C 6.842751 5.211843 5.178304 14.200117 3.864622 20 C 6.823628 4.730791 5.240671 13.550680 3.840644 21 C 6.036065 2.196824 1.321908 12.239241 3.590380 22 C 2.313000 6.458709 7.928447 7.772944 4.804336 23 C 7.386169 5.371999 5.440596 14.472754 4.330026 24 C 2.450739 6.681799 8.582095 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694477 4.115735 26 C 3.739552 7.862276 9.654449 4.830679 6.822991 27 C 2.824418 6.477772 8.557777 4.833366 5.586926 28 C 4.872930 8.715708 10.576094 3.508789 7.918813 29 C 4.208937 7.485404 9.581657 3.511291 6.878006 30 C 5.066115 8.551875 10.547448 2.591305 7.948109 31 C 6.461059 9.681164 11.682610 1.162248 9.264827 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940048 2.725273 4.166196 9.409596 2.157530 34 H 4.034932 3.299853 3.917331 11.068475 2.192961 35 H 2.782157 5.277337 7.149381 9.292572 2.821640 36 H 4.055078 5.497628 6.954244 11.043918 2.762719 37 H 3.255056 6.380697 7.965404 10.132139 3.498323 38 H 3.769593 1.929056 4.057152 9.677411 1.932007 39 H 5.258210 3.564521 4.956436 11.492170 2.703829 40 H 7.575518 6.043428 5.725227 15.040095 4.727884 41 H 7.566501 5.313056 5.835534 13.962475 4.710959 42 H 6.385514 3.225927 2.150441 12.848339 3.997232 43 H 3.356522 7.315577 8.669436 7.745195 5.823514 44 H 7.091493 2.102306 2.148093 11.856038 4.950860 45 H 4.102944 8.278236 9.914052 5.632488 7.118229 46 H 2.440833 5.731430 7.891612 5.654987 4.800063 47 H 5.840505 9.667102 11.452876 3.488472 8.900248 48 H 4.838901 7.620006 9.775799 3.493138 7.203204 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159873 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820567 20 C 4.736073 4.805315 2.440510 4.677362 6.162067 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911301 4.563762 6.183124 4.754478 2.436720 23 C 5.067113 5.086686 2.796763 5.183717 6.521458 24 C 4.933953 5.543757 7.031996 5.322561 3.580382 25 C 5.633455 3.472783 4.210950 6.556563 6.140367 26 C 6.164379 6.685239 8.328171 6.595633 4.727018 27 C 5.209634 5.785392 7.039589 5.365033 4.114398 28 C 7.353957 7.809111 9.428927 7.668580 5.973147 29 C 6.571070 7.051364 8.307933 6.635085 5.499451 30 C 7.534306 7.974355 9.425682 7.691131 6.301630 31 C 8.908446 9.295369 10.723865 8.996557 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573191 34 H 2.759437 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735697 3.771430 3.741288 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150161 5.083099 3.426089 5.633026 6.461774 41 H 5.619023 5.714859 3.426162 5.380445 7.020257 42 H 5.078946 2.872485 3.903508 6.380764 5.604760 43 H 4.946233 5.441165 7.184536 5.796172 3.496981 44 H 6.482103 4.455649 5.010262 7.272325 6.979278 45 H 6.352390 6.867361 8.598824 6.902611 4.858217 46 H 4.552316 5.179663 6.189237 4.603418 3.702328 47 H 8.295292 8.715206 10.415132 8.644104 6.871677 48 H 7.033787 7.480680 8.555460 6.964796 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720224 4.288954 6.806556 4.478980 4.968646 22 C 6.648108 7.285490 1.372740 7.999751 8.550140 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786317 1.469629 9.254918 9.154904 25 C 4.861517 4.328649 7.237743 5.529103 5.053337 26 C 9.117615 9.145214 2.510049 10.482703 10.510228 27 C 8.097925 7.561350 2.478922 9.399761 8.933406 28 C 10.310567 10.136676 3.778514 11.668274 11.514810 29 C 9.417337 8.728038 3.758380 10.702009 10.089644 30 C 10.450991 9.955825 4.270742 11.773993 11.330045 31 C 11.795447 11.172364 5.699779 13.103941 12.536801 32 H 2.737327 3.840784 4.307101 3.963157 4.805919 33 H 4.134278 4.488498 3.602841 5.466096 5.744433 34 H 2.891723 4.130451 4.755223 4.170794 5.125250 35 H 4.566250 3.837881 4.079915 5.586694 4.992768 36 H 3.377547 2.988435 5.339511 4.157674 3.834870 37 H 4.549279 4.619437 4.296260 5.509136 5.565856 38 H 4.019689 2.911167 4.912676 5.076484 4.230148 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644280 4.777232 7.078286 4.330021 5.335736 43 H 7.566082 8.324836 2.218451 8.906869 9.576064 44 H 5.749552 4.879501 7.945254 6.311824 5.509609 45 H 9.243663 9.539394 2.743480 10.610958 10.878276 46 H 7.330843 6.597823 2.663345 8.588043 7.958787 47 H 11.244271 11.168487 4.655468 12.610659 12.545273 48 H 9.755269 8.808443 4.626447 10.985244 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794533 2.538646 9.791054 0.000000 25 C 2.086571 7.652991 5.590019 7.924481 0.000000 26 C 8.852590 3.030026 11.093486 1.402127 9.055808 27 C 7.936078 3.772590 9.744821 1.401826 7.709487 28 C 9.883959 4.412454 12.195317 2.423649 9.872875 29 C 9.069364 4.954927 10.977514 2.423792 8.649506 30 C 9.987141 5.218169 12.148553 2.801346 9.692501 31 C 11.210932 6.623675 13.417956 4.230403 10.765328 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208292 3.810966 6.127738 4.619754 3.868349 34 H 2.646650 4.575535 5.115136 6.014861 4.133100 35 H 6.382245 4.856904 5.738622 4.878541 6.504969 36 H 6.127437 5.779514 4.325407 6.384903 6.556329 37 H 6.989406 4.637627 5.936478 5.353095 7.577073 38 H 3.679611 5.651646 5.129465 5.596205 3.147046 39 H 4.684178 7.266561 3.374083 7.406546 4.284263 40 H 4.983932 8.500547 2.161516 9.970625 6.271236 41 H 5.760233 9.423685 2.143443 9.829093 5.527621 42 H 1.081255 6.924622 5.119674 8.182862 3.146343 43 H 7.595591 1.080581 9.809716 2.947933 8.457564 44 H 3.131922 8.474915 6.178972 8.491060 1.081304 45 H 9.020265 2.734644 11.339590 2.163449 9.450541 46 H 7.315689 4.032624 8.835662 2.144818 6.982046 47 H 10.746583 5.075063 13.187778 3.407519 10.795510 48 H 9.384296 5.896531 11.128793 3.407726 8.735427 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133302 8.072625 7.511671 8.386584 33 H 5.709741 4.911598 6.804946 6.148384 6.998993 34 H 7.048150 6.464181 8.264017 7.770572 8.588513 35 H 6.211574 4.667513 7.149921 5.852156 7.001060 36 H 7.676306 6.349127 8.732425 7.586804 8.698698 37 H 6.506723 5.546874 7.603088 6.796077 7.734584 38 H 6.924797 5.236917 7.774015 6.310410 7.511403 39 H 8.794839 7.002204 9.678295 8.076359 9.363719 40 H 11.139578 10.224120 12.374197 11.553810 12.569803 41 H 11.209320 9.477712 12.141177 10.556065 11.849048 42 H 9.172703 8.486709 10.285254 9.676625 10.519785 43 H 2.924131 4.318471 4.259327 5.319259 5.300020 44 H 9.621274 8.125544 10.326223 8.943115 10.019327 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147555 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314895 3.267284 0.000000 34 H 9.949099 2.606437 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976723 2.501385 4.709216 4.529978 1.776824 37 H 9.043364 2.479274 4.850792 4.872645 1.774743 38 H 8.676871 4.031684 2.579979 3.457966 3.467101 39 H 10.511519 4.295909 4.523059 4.587542 3.519187 40 H 13.926521 4.492677 6.144101 4.649958 6.461708 41 H 12.992838 5.783570 6.598872 6.127113 5.550930 42 H 11.790337 4.886868 3.595789 2.547120 6.814288 43 H 6.634990 5.148144 4.651358 5.356383 5.914038 44 H 10.994511 6.956057 4.761087 5.185180 7.101983 45 H 4.581163 6.839942 5.913836 7.067228 6.678397 46 H 4.599323 5.561068 4.424082 5.957862 3.807772 47 H 2.672071 8.952579 7.694197 9.104370 8.170308 48 H 2.674057 8.040045 6.640374 8.296674 6.068990 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807059 0.000000 39 H 3.126649 4.676649 2.427346 0.000000 40 H 4.968826 6.162082 6.053183 4.949699 0.000000 41 H 4.497184 6.266450 4.782461 2.502806 4.297323 42 H 6.391015 7.161939 4.508362 5.347405 4.613581 43 H 6.816737 5.600452 6.645073 8.327409 9.339358 44 H 7.239613 8.323979 3.672053 4.670916 7.088254 45 H 7.989412 6.720110 7.451790 9.301069 11.178754 46 H 5.514413 4.931916 4.326798 5.982577 9.464917 47 H 9.719794 8.518058 8.804411 10.736520 13.278705 48 H 7.830831 7.208467 6.398008 8.050652 11.895045 41 42 43 44 45 41 H 0.000000 42 H 6.216479 0.000000 43 H 10.468835 7.588582 0.000000 44 H 5.794834 4.163030 9.281439 0.000000 45 H 11.648701 9.217436 2.264301 10.098696 0.000000 46 H 8.457023 7.930560 4.785625 7.373445 4.294284 47 H 13.193125 11.100760 4.711441 11.255790 2.455788 48 H 10.499113 10.081600 6.340762 8.909128 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979154783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3018 204. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2727 1896. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000241 -0.000001315 -0.000000915 2 9 0.000000169 -0.000001163 -0.000000366 3 9 -0.000000023 0.000000355 -0.000000124 4 8 -0.000000143 0.000000648 0.000000162 5 7 -0.000000079 -0.000000529 0.000001162 6 7 0.000000246 -0.000000062 -0.000000661 7 7 -0.000000082 0.000000108 0.000001648 8 7 -0.000000214 -0.000000485 0.000002285 9 7 -0.000000060 0.000001429 0.000000026 10 6 0.000000062 0.000000029 0.000000062 11 6 0.000000119 -0.000000298 -0.000000766 12 6 -0.000000016 -0.000000575 0.000000585 13 6 -0.000000018 0.000000067 0.000000018 14 6 0.000000045 0.000000460 -0.000001265 15 6 -0.000000010 -0.000000411 -0.000000623 16 6 0.000000052 -0.000000508 -0.000000149 17 6 -0.000000098 0.000000750 0.000000083 18 6 0.000000146 -0.000000382 -0.000000550 19 6 0.000000099 -0.000000405 -0.000000226 20 6 -0.000000121 0.000000854 0.000000089 21 6 -0.000000054 -0.000000938 0.000001700 22 6 0.000000246 -0.000001172 -0.000000871 23 6 -0.000000018 0.000000280 -0.000000095 24 6 0.000000015 -0.000000057 -0.000000534 25 6 -0.000000269 -0.000000123 0.000002295 26 6 0.000000064 -0.000000406 -0.000000574 27 6 -0.000000040 0.000000656 -0.000000203 28 6 0.000000088 -0.000000053 -0.000000447 29 6 -0.000000130 0.000001074 -0.000000072 30 6 -0.000000025 0.000000711 -0.000000223 31 6 -0.000000263 0.000001028 0.000000024 32 1 0.000000144 -0.000000671 -0.000000963 33 1 -0.000000038 -0.000000637 0.000000626 34 1 0.000000085 -0.000001174 0.000000383 35 1 0.000000032 0.000000923 -0.000001101 36 1 0.000000066 0.000000645 -0.000001295 37 1 0.000000157 0.000000310 -0.000001811 38 1 -0.000000093 0.000000655 0.000000773 39 1 -0.000000145 0.000001192 0.000000248 40 1 0.000000137 -0.000000873 -0.000000363 41 1 -0.000000172 0.000001388 0.000000182 42 1 -0.000000036 -0.000001456 0.000001515 43 1 0.000000235 -0.000001590 -0.000000919 44 1 -0.000000324 0.000000437 0.000002650 45 1 0.000000188 -0.000000978 -0.000000805 46 1 -0.000000069 0.000000956 -0.000000167 47 1 0.000000091 -0.000000308 -0.000000516 48 1 -0.000000186 0.000001615 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000729 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 0.000000042 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= 7.73D-11 DEPred=-2.29D-11 R=-3.38D+00 Trust test=-3.38D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00146 0.00254 0.00296 0.00363 0.00540 Eigenvalues --- 0.00630 0.00973 0.01230 0.01429 0.01501 Eigenvalues --- 0.01803 0.01888 0.02003 0.02060 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02182 Eigenvalues --- 0.02193 0.02209 0.02212 0.02233 0.02240 Eigenvalues --- 0.02250 0.02270 0.02278 0.02295 0.02454 Eigenvalues --- 0.02464 0.02518 0.02608 0.02898 0.03927 Eigenvalues --- 0.04857 0.04917 0.05422 0.05553 0.05631 Eigenvalues --- 0.05706 0.05847 0.06076 0.06568 0.06580 Eigenvalues --- 0.07037 0.08162 0.08386 0.09303 0.12652 Eigenvalues --- 0.14601 0.15200 0.15303 0.15973 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16042 0.16099 0.16189 0.17017 0.17153 Eigenvalues --- 0.17788 0.18917 0.20316 0.22052 0.22226 Eigenvalues --- 0.22709 0.23026 0.23239 0.23923 0.24171 Eigenvalues --- 0.24361 0.24690 0.24808 0.24994 0.25038 Eigenvalues --- 0.25125 0.25648 0.25855 0.26745 0.27188 Eigenvalues --- 0.28072 0.28906 0.29644 0.30950 0.31834 Eigenvalues --- 0.32499 0.33272 0.33727 0.34457 0.34508 Eigenvalues --- 0.34528 0.34635 0.34796 0.35245 0.35358 Eigenvalues --- 0.35401 0.35416 0.35439 0.35490 0.35544 Eigenvalues --- 0.35619 0.35646 0.35829 0.36006 0.36064 Eigenvalues --- 0.36242 0.41270 0.41833 0.42467 0.42978 Eigenvalues --- 0.43117 0.44894 0.45011 0.45639 0.46439 Eigenvalues --- 0.46752 0.47013 0.47582 0.47657 0.47771 Eigenvalues --- 0.48854 0.49267 0.49895 0.50759 0.52295 Eigenvalues --- 0.53563 0.54251 0.55913 0.56853 0.61764 Eigenvalues --- 0.64066 0.68237 1.26462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.42164604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45919822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.854118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721242 2.571826 2 9 0 -3.563304 -1.081502 1.750260 3 9 0 -7.003145 -1.086620 -1.416458 4 8 0 -0.861109 0.263013 -1.266419 5 7 0 -2.108793 2.032590 0.713265 6 7 0 1.543381 -1.030780 0.240101 7 7 0 -1.804679 2.730436 -0.400534 8 7 0 -3.487976 3.731863 0.714492 9 7 0 8.626444 0.976608 -1.667281 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888389 -1.573939 0.260461 12 6 0 -1.411876 0.799745 1.011142 13 6 0 -3.027571 -0.455754 -0.472381 14 6 0 -0.801919 -2.522863 -0.935994 15 6 0 0.473208 -1.397040 0.874666 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506023 -0.265234 -1.770078 18 6 0 2.642918 -0.977242 1.065334 19 6 0 -5.298925 -1.091090 0.190669 20 6 0 -4.839356 -0.472344 -2.107389 21 6 0 -3.115111 2.640404 1.360347 22 6 0 2.394473 -1.319059 2.371416 23 6 0 -5.715841 -0.882092 -1.115284 24 6 0 3.936046 -0.568145 0.499412 25 6 0 -2.661452 3.737619 -0.355488 26 6 0 5.118849 -0.609081 1.251250 27 6 0 3.995103 -0.122691 -0.828443 28 6 0 6.325099 -0.212499 0.699454 29 6 0 5.196981 0.275516 -1.390838 30 6 0 6.371537 0.234047 -0.628600 31 6 0 7.614824 0.643483 -1.202016 32 1 0 -1.536542 -2.017185 1.023380 33 1 0 -0.351219 1.024856 1.150452 34 1 0 -1.821699 0.405580 1.941214 35 1 0 -0.139622 -2.106765 -1.696429 36 1 0 -1.790437 -2.680091 -1.375165 37 1 0 -0.406717 -3.491406 -0.618865 38 1 0 -1.041925 1.220490 -1.327639 39 1 0 -2.795739 0.047122 -2.527377 40 1 0 -5.987950 -1.412736 0.962341 41 1 0 -5.199575 -0.321594 -3.118696 42 1 0 -3.531535 2.262179 2.283737 43 1 0 3.077078 -1.351384 3.208472 44 1 0 -2.680767 4.500101 -1.121952 45 1 0 5.103985 -0.961229 2.277588 46 1 0 3.079650 -0.093528 -1.408878 47 1 0 7.235639 -0.248736 1.287989 48 1 0 5.233711 0.620629 -2.418717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067105 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705769 3.118505 4.790250 7 N 5.927954 4.716942 6.528864 2.779975 1.349082 8 N 7.147253 4.924122 6.333652 4.780938 2.188533 9 N 9.349038 12.825964 15.767177 9.522792 11.046601 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383482 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635760 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390010 4.108629 2.353020 4.132122 4.656905 21 C 5.947523 3.769017 6.059550 4.199097 1.341949 22 C 1.711967 5.994779 10.134952 5.131824 5.853411 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117791 5.178965 6.584044 25 C 7.067916 5.335863 6.576415 4.017950 2.086813 26 C 4.704571 8.709304 12.421250 6.546686 7.714056 27 C 4.969549 8.043540 11.056056 4.891153 6.654295 28 C 6.078417 9.981978 13.523434 7.465411 8.727609 29 C 6.287438 9.404817 12.275958 6.059380 7.803133 30 C 6.763992 10.300034 13.462800 7.260772 8.772191 31 C 8.189152 11.689398 14.721557 8.484712 10.007329 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279885 3.887673 7.436093 2.584891 2.072613 34 H 3.390622 2.298056 6.352008 3.351413 2.058506 35 H 4.375479 4.965121 6.944568 2.514219 5.178660 36 H 4.786862 3.932788 5.450980 3.088257 5.164519 37 H 3.825540 4.624330 7.066259 3.836855 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345638 5.192454 2.595332 4.753419 5.457018 42 H 5.849639 3.386121 6.079307 4.871494 2.131499 43 H 2.447902 6.803961 11.093736 6.175779 6.676121 44 H 8.004253 6.338987 7.069734 4.613560 3.127904 45 H 4.436945 8.684148 12.658764 7.045644 7.964560 46 H 4.894648 7.421932 10.131587 3.959419 5.995316 47 H 6.780631 10.840865 14.517543 8.505540 9.636034 48 H 7.110596 9.882565 12.395962 6.213092 8.106498 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653116 12.650037 0.000000 10 C 3.219777 2.971847 4.484029 10.357995 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391010 1.545683 13 C 4.661747 3.413566 4.376846 11.802352 1.533383 14 C 3.018268 5.374885 7.004328 10.083407 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289724 4.634793 12.902588 2.575382 17 C 5.488475 3.707325 4.706400 12.196290 2.545599 18 C 1.375811 5.973002 7.738644 6.862019 4.427778 19 C 6.842750 5.211846 5.178302 14.200115 3.864622 20 C 6.823627 4.730795 5.240668 13.550680 3.840644 21 C 6.036065 2.196824 1.321908 12.239234 3.590377 22 C 2.313000 6.458714 7.928456 7.772942 4.804338 23 C 7.386168 5.372003 5.440593 14.472754 4.330026 24 C 2.450739 6.681801 8.582099 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694468 4.115733 26 C 3.739549 7.862315 9.654499 4.830679 6.823003 27 C 2.824421 6.477723 8.557727 4.833366 5.586910 28 C 4.872928 8.715741 10.576137 3.508789 7.918823 29 C 4.208939 7.485358 9.581609 3.511291 6.877992 30 C 5.066115 8.551869 10.547445 2.591305 7.948107 31 C 6.461059 9.681156 11.682605 1.162248 9.264824 32 H 3.327528 4.963802 6.079068 10.931090 2.143289 33 H 2.940049 2.725271 4.166196 9.409589 2.157530 34 H 4.034932 3.299853 3.917332 11.068469 2.192961 35 H 2.782155 5.277335 7.149377 9.292575 2.821639 36 H 4.055077 5.497627 6.954240 11.043920 2.762719 37 H 3.255054 6.380696 7.965401 10.132143 3.498323 38 H 3.769593 1.929056 4.057150 9.677406 1.932008 39 H 5.258210 3.564524 4.956432 11.492170 2.703829 40 H 7.575517 6.043430 5.725225 15.040092 4.727884 41 H 7.566500 5.313061 5.835531 13.962476 4.710959 42 H 6.385515 3.225927 2.150442 12.848334 3.997229 43 H 3.356522 7.315581 8.669444 7.745191 5.823516 44 H 7.091492 2.102305 2.148093 11.856028 4.950859 45 H 4.102937 8.278307 9.914140 5.632489 7.118250 46 H 2.440840 5.731335 7.891516 5.654987 4.800033 47 H 5.840502 9.667156 11.452946 3.488471 8.900264 48 H 4.838905 7.619927 9.775715 3.493137 7.203182 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834278 4.483823 17 C 3.561995 3.640716 1.396149 3.620051 4.910187 18 C 3.670694 4.427412 5.898386 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820565 20 C 4.736071 4.805316 2.440510 4.677359 6.162065 21 C 4.891699 2.531991 3.598992 6.106010 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183715 6.521457 24 C 4.933953 5.543759 7.031997 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164375 6.685269 8.328179 6.595612 4.727016 27 C 5.209637 5.785359 7.039578 5.365055 4.114400 28 C 7.353954 7.809134 9.428935 7.668563 5.973146 29 C 6.571073 7.051334 8.307922 6.635104 5.499453 30 C 7.534305 7.974352 9.425680 7.691132 6.301629 31 C 8.908446 9.295364 10.723864 8.996559 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230137 3.107018 35 H 2.161937 4.171015 3.544627 1.090888 2.736750 36 H 2.170837 4.236393 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619022 5.714860 3.426162 5.380442 7.020256 42 H 5.078944 2.872484 3.903502 6.380761 5.604760 43 H 4.946234 5.441170 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010261 7.272322 6.979277 45 H 6.352382 6.867413 8.598839 6.902573 4.858211 46 H 4.552323 5.179599 6.189215 4.603463 3.702331 47 H 8.295288 8.715244 10.415144 8.644078 6.871674 48 H 7.033792 7.480631 8.555443 6.964829 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720220 4.288951 6.806562 4.478977 4.968642 22 C 6.648109 7.285492 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786317 1.469629 9.254917 9.154904 25 C 4.861516 4.328649 7.237747 5.529103 5.053337 26 C 9.117622 9.145222 2.510049 10.482709 10.510233 27 C 8.097914 7.561342 2.478921 9.399752 8.933399 28 C 10.310573 10.136683 3.778513 11.668279 11.514815 29 C 9.417327 8.728031 3.758380 10.702001 10.089639 30 C 10.450989 9.955825 4.270741 11.773991 11.330045 31 C 11.795444 11.172363 5.699778 13.103939 12.536801 32 H 2.737324 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602846 5.466096 5.744433 34 H 2.891723 4.130452 4.755225 4.170795 5.125250 35 H 4.566250 3.837880 4.079912 5.586693 4.992767 36 H 3.377547 2.988432 5.339509 4.157674 3.834867 37 H 4.549278 4.619435 4.296256 5.509135 5.565854 38 H 4.019690 2.911169 4.912678 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644274 4.777226 7.078292 4.330014 5.335729 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749552 4.879501 7.945257 6.311826 5.509610 45 H 9.243676 9.539405 2.743478 10.610968 10.878284 46 H 7.330823 6.597806 2.663345 8.588027 7.958774 47 H 11.244282 11.168498 4.655468 12.610668 12.545282 48 H 9.755253 8.808430 4.626447 10.985231 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029962 8.838847 0.000000 24 C 7.794537 2.538645 9.791054 0.000000 25 C 2.086570 7.652998 5.590019 7.924484 0.000000 26 C 8.852635 3.030027 11.093490 1.402127 9.055854 27 C 7.936033 3.772586 9.744814 1.401826 7.709436 28 C 9.883998 4.412454 12.195322 2.423649 9.872915 29 C 9.069321 4.954924 10.977508 2.423791 8.649456 30 C 9.987139 5.218167 12.148552 2.801346 9.692497 31 C 11.210927 6.623673 13.417955 4.230402 10.765321 32 H 4.929357 4.213961 4.829996 5.685374 6.023660 33 H 3.208294 3.810973 6.127739 4.619756 3.868348 34 H 2.646651 4.575539 5.115137 6.014862 4.133100 35 H 6.382243 4.856901 5.738621 4.878539 6.504965 36 H 6.127434 5.779511 4.325406 6.384901 6.556326 37 H 6.989404 4.637623 5.936476 5.353091 7.577071 38 H 3.679609 5.651650 5.129467 5.596206 3.147044 39 H 4.684175 7.266563 3.374083 7.406547 4.284262 40 H 4.983929 8.500546 2.161516 9.970623 6.271237 41 H 5.760230 9.423686 2.143443 9.829093 5.527622 42 H 1.081255 6.924632 5.119666 8.182867 3.146343 43 H 7.595600 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474922 6.178974 8.491063 1.081304 45 H 9.020345 2.734648 11.339598 2.163448 9.450623 46 H 7.315603 4.032619 8.835649 2.144818 6.981946 47 H 10.746645 5.075065 13.187785 3.407519 10.795575 48 H 9.384223 5.896527 11.128783 3.407725 8.735339 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133307 8.072622 7.511675 8.386584 33 H 5.709777 4.911558 6.804974 6.148348 6.998989 34 H 7.048177 6.464151 8.264037 7.770544 8.588508 35 H 6.211553 4.667537 7.149904 5.852177 7.001060 36 H 7.676286 6.349147 8.732410 7.586822 8.698699 37 H 6.506689 5.546907 7.603061 6.796107 7.734585 38 H 6.924820 5.236886 7.774034 6.310382 7.511400 39 H 8.794847 7.002196 9.678302 8.076352 9.363719 40 H 11.139583 10.224111 12.374201 11.553801 12.569801 41 H 11.209325 9.477707 12.141182 10.556061 11.849048 42 H 9.172748 8.486668 10.285292 9.676587 10.519784 43 H 2.924135 4.318465 4.259328 5.319252 5.300016 44 H 9.621322 8.125489 10.326265 8.943061 10.019322 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314889 3.267286 0.000000 34 H 9.949093 2.606439 1.780764 0.000000 35 H 8.242556 3.058884 4.237518 4.730085 0.000000 36 H 9.976725 2.501384 4.709217 4.529979 1.776824 37 H 9.043366 2.479274 4.850792 4.872646 1.774743 38 H 8.676866 4.031684 2.579977 3.457966 3.467099 39 H 10.511520 4.295907 4.523059 4.587543 3.519185 40 H 13.926518 4.492674 6.144101 4.649958 6.461708 41 H 12.992839 5.783567 6.598872 6.127114 5.550929 42 H 11.790333 4.886866 3.595791 2.547121 6.814284 43 H 6.634986 5.148146 4.651364 5.356387 5.914035 44 H 10.994503 6.956056 4.761086 5.185180 7.101979 45 H 4.581163 6.839933 5.913901 7.067277 6.678359 46 H 4.599323 5.561076 4.424004 5.957806 3.807824 47 H 2.672070 8.952574 7.694242 9.104405 8.170281 48 H 2.674057 8.040051 6.640317 8.296629 6.069027 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126646 4.676647 2.427350 0.000000 40 H 4.968826 6.162081 6.053184 4.949699 0.000000 41 H 4.497181 6.266447 4.782464 2.502806 4.297323 42 H 6.391011 7.161936 4.508360 5.347400 4.613574 43 H 6.816736 5.600449 6.645075 8.327410 9.339357 44 H 7.239610 8.323976 3.672051 4.670916 7.088256 45 H 7.989377 6.720050 7.451830 9.301081 11.178763 46 H 5.514453 4.931982 4.326734 5.982560 9.464901 47 H 9.719769 8.518016 8.804441 10.736531 13.278713 48 H 7.830862 7.208517 6.397960 8.050639 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794836 4.163030 9.281445 0.000000 45 H 11.648707 9.217516 2.264314 10.098780 0.000000 46 H 8.457013 7.930481 4.785617 7.373341 4.294283 47 H 13.193132 11.100821 4.711445 11.255859 2.455789 48 H 10.499106 10.081533 6.340754 8.909033 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981287436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2061. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2061. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1286 578. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000001409 -0.000001020 2 9 0.000000136 -0.000001158 -0.000000305 3 9 -0.000000085 0.000000351 -0.000000132 4 8 -0.000000051 0.000000561 0.000000214 5 7 -0.000000231 -0.000000524 0.000001475 6 7 -0.000000011 -0.000000034 -0.000000560 7 7 -0.000000217 0.000000115 0.000001556 8 7 -0.000000175 -0.000000734 0.000002242 9 7 -0.000000262 0.000001348 0.000000121 10 6 -0.000000024 -0.000000101 0.000000099 11 6 0.000000071 -0.000000102 -0.000000721 12 6 0.000000048 -0.000000668 0.000000510 13 6 -0.000000047 0.000000094 -0.000000227 14 6 0.000000112 0.000000398 -0.000001330 15 6 0.000000266 -0.000000479 -0.000000696 16 6 0.000000070 -0.000000500 -0.000000125 17 6 -0.000000050 0.000000767 0.000000192 18 6 -0.000000031 -0.000000495 -0.000000718 19 6 0.000000047 -0.000000418 -0.000000207 20 6 -0.000000157 0.000000847 0.000000100 21 6 0.000000043 -0.000000959 0.000001655 22 6 0.000000240 -0.000001145 -0.000000683 23 6 0.000000088 0.000000306 -0.000000139 24 6 0.000000154 -0.000000055 -0.000000424 25 6 -0.000000235 0.000000213 0.000002279 26 6 0.000000207 -0.000000355 -0.000000570 27 6 -0.000000083 0.000000692 -0.000000387 28 6 -0.000000075 -0.000000055 -0.000000346 29 6 -0.000000061 0.000001014 -0.000000100 30 6 -0.000000035 0.000000718 -0.000000248 31 6 -0.000000001 0.000001132 -0.000000115 32 1 0.000000237 -0.000000642 -0.000000943 33 1 0.000000030 -0.000000639 0.000000654 34 1 0.000000065 -0.000001180 0.000000365 35 1 -0.000000002 0.000000901 -0.000001065 36 1 0.000000076 0.000000645 -0.000001288 37 1 0.000000143 0.000000310 -0.000001823 38 1 -0.000000163 0.000000712 0.000000782 39 1 -0.000000157 0.000001202 0.000000259 40 1 0.000000134 -0.000000883 -0.000000346 41 1 -0.000000176 0.000001389 0.000000176 42 1 0.000000007 -0.000001390 0.000001449 43 1 0.000000287 -0.000001558 -0.000000853 44 1 -0.000000330 0.000000465 0.000002635 45 1 0.000000179 -0.000000934 -0.000000755 46 1 -0.000000078 0.000000921 -0.000000192 47 1 0.000000095 -0.000000284 -0.000000487 48 1 -0.000000199 0.000001600 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000043 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 DE= -6.68D-11 DEPred=-1.85D-11 R= 3.61D+00 Trust test= 3.61D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00123 0.00215 0.00296 0.00361 0.00552 Eigenvalues --- 0.00635 0.00971 0.01236 0.01425 0.01507 Eigenvalues --- 0.01803 0.01892 0.02006 0.02061 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02182 Eigenvalues --- 0.02195 0.02210 0.02213 0.02238 0.02242 Eigenvalues --- 0.02249 0.02271 0.02279 0.02295 0.02452 Eigenvalues --- 0.02466 0.02520 0.02606 0.02901 0.03932 Eigenvalues --- 0.04884 0.04927 0.05419 0.05556 0.05632 Eigenvalues --- 0.05707 0.05851 0.06096 0.06571 0.06605 Eigenvalues --- 0.07031 0.08205 0.08389 0.09302 0.12682 Eigenvalues --- 0.14672 0.15313 0.15369 0.15977 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16043 0.16104 0.16195 0.17021 0.17150 Eigenvalues --- 0.17870 0.18937 0.20199 0.22054 0.22235 Eigenvalues --- 0.22718 0.23068 0.23266 0.23957 0.24180 Eigenvalues --- 0.24429 0.24699 0.24814 0.24995 0.25046 Eigenvalues --- 0.25132 0.25656 0.25860 0.26762 0.27191 Eigenvalues --- 0.28148 0.28909 0.29638 0.31039 0.31799 Eigenvalues --- 0.32537 0.33276 0.33720 0.34458 0.34508 Eigenvalues --- 0.34537 0.34634 0.34796 0.35227 0.35370 Eigenvalues --- 0.35403 0.35425 0.35455 0.35492 0.35542 Eigenvalues --- 0.35620 0.35651 0.35832 0.36002 0.36068 Eigenvalues --- 0.36230 0.41321 0.41856 0.42495 0.43001 Eigenvalues --- 0.43174 0.44940 0.45150 0.45648 0.46474 Eigenvalues --- 0.46741 0.46998 0.47576 0.47657 0.47772 Eigenvalues --- 0.48836 0.49313 0.49922 0.50728 0.52402 Eigenvalues --- 0.53596 0.54350 0.56058 0.56894 0.61786 Eigenvalues --- 0.64101 0.68490 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.82528090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52736 0.47264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 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0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D101 -3.13595 0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 0.00000 -0.00000 0.01397 D103 0.00488 0.00000 -0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 -0.00000 0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000018 0.000004 NO Predicted change in Energy=-1.301593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721249 2.571821 2 9 0 -3.563305 -1.081509 1.750256 3 9 0 -7.003146 -1.086614 -1.416461 4 8 0 -0.861109 0.263016 -1.266418 5 7 0 -2.108794 2.032588 0.713272 6 7 0 1.543381 -1.030780 0.240099 7 7 0 -1.804680 2.730437 -0.400525 8 7 0 -3.487975 3.731863 0.714506 9 7 0 8.626446 0.976602 -1.667284 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573940 0.260457 12 6 0 -1.411877 0.799742 1.011145 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801919 -2.522861 -0.936001 15 6 0 0.473208 -1.397042 0.874662 16 6 0 -3.961895 -0.872440 0.475505 17 6 0 -3.506023 -0.265228 -1.770079 18 6 0 2.642918 -0.977242 1.065332 19 6 0 -5.298926 -1.091091 0.190665 20 6 0 -4.839356 -0.472336 -2.107390 21 6 0 -3.115110 2.640401 1.360357 22 6 0 2.394473 -1.319062 2.371414 23 6 0 -5.715841 -0.882088 -1.115287 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661452 3.737621 -0.355474 26 6 0 5.118843 -0.609047 1.251260 27 6 0 3.995109 -0.122724 -0.828455 28 6 0 6.325094 -0.212467 0.699464 29 6 0 5.196988 0.275480 -1.390851 30 6 0 6.371538 0.234045 -0.628602 31 6 0 7.614825 0.643479 -1.202018 32 1 0 -1.536541 -2.017188 1.023376 33 1 0 -0.351220 1.024853 1.150457 34 1 0 -1.821701 0.405573 1.941216 35 1 0 -0.139622 -2.106761 -1.696434 36 1 0 -1.790437 -2.680087 -1.375171 37 1 0 -0.406717 -3.491404 -0.618874 38 1 0 -1.041925 1.220493 -1.327634 39 1 0 -2.795739 0.047131 -2.527376 40 1 0 -5.987950 -1.412739 0.962336 41 1 0 -5.199575 -0.321582 -3.118697 42 1 0 -3.531534 2.262174 2.283747 43 1 0 3.077078 -1.351392 3.208469 44 1 0 -2.680766 4.500106 -1.121936 45 1 0 5.103974 -0.961165 2.277608 46 1 0 3.079661 -0.093586 -1.408898 47 1 0 7.235628 -0.248677 1.288008 48 1 0 5.233723 0.620567 -2.418738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608801 4.267310 6.290360 0.000000 5 N 5.067104 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705769 3.118505 4.790250 7 N 5.927953 4.716943 6.528862 2.779975 1.349082 8 N 7.147252 4.924124 6.333653 4.780939 2.188533 9 N 9.349039 12.825966 15.767178 9.522793 11.046606 10 C 3.857077 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635759 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947523 3.769020 6.059552 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131823 5.853410 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178965 6.584044 25 C 7.067915 5.335865 6.576416 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546680 7.714039 27 C 4.969550 8.043546 11.056059 4.891161 6.654316 28 C 6.078417 9.981975 13.523433 7.465406 8.727595 29 C 6.287439 9.404823 12.275961 6.059387 7.803154 30 C 6.763993 10.300036 13.462801 7.260773 8.772195 31 C 8.189153 11.689401 14.721558 8.484713 10.007333 32 H 2.771179 2.347684 6.058262 3.301317 4.101746 33 H 3.279884 3.887673 7.436093 2.584891 2.072613 34 H 3.390622 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932786 5.450981 3.088258 5.164519 37 H 3.825540 4.624329 7.066260 3.836856 5.931793 38 H 5.200373 4.596736 6.392713 0.976322 2.441927 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849639 3.386125 6.079310 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175778 6.676121 44 H 8.004252 6.338989 7.069734 4.613562 3.127905 45 H 4.436945 8.684141 12.658762 7.045634 7.964529 46 H 4.894650 7.421944 10.131592 3.959436 5.995356 47 H 6.780631 10.840859 14.517540 8.505532 9.636011 48 H 7.110597 9.882574 12.395966 6.213104 8.106531 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653121 12.650042 0.000000 10 C 3.219778 2.971847 4.484031 10.357996 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391015 1.545683 13 C 4.661747 3.413566 4.376848 11.802353 1.533383 14 C 3.018269 5.374886 7.004330 10.083406 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634796 12.902590 2.575382 17 C 5.488476 3.707324 4.706402 12.196291 2.545599 18 C 1.375811 5.973001 7.738643 6.862019 4.427778 19 C 6.842751 5.211845 5.178304 14.200116 3.864622 20 C 6.823628 4.730793 5.240670 13.550680 3.840644 21 C 6.036066 2.196824 1.321908 12.239239 3.590379 22 C 2.313000 6.458713 7.928454 7.772943 4.804338 23 C 7.386168 5.372001 5.440595 14.472754 4.330026 24 C 2.450739 6.681801 8.582098 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694473 4.115734 26 C 3.739551 7.862298 9.654476 4.830679 6.822998 27 C 2.824419 6.477747 8.557751 4.833366 5.586918 28 C 4.872929 8.715726 10.576118 3.508789 7.918819 29 C 4.208938 7.485380 9.581633 3.511291 6.877999 30 C 5.066115 8.551873 10.547448 2.591305 7.948108 31 C 6.461059 9.681160 11.682609 1.162248 9.264826 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940050 2.725272 4.166196 9.409595 2.157530 34 H 4.034933 3.299853 3.917332 11.068474 2.192961 35 H 2.782156 5.277336 7.149379 9.292574 2.821640 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255056 6.380696 7.965403 10.132141 3.498323 38 H 3.769592 1.929056 4.057151 9.677408 1.932008 39 H 5.258210 3.564523 4.956434 11.492170 2.703829 40 H 7.575518 6.043430 5.725227 15.040094 4.727884 41 H 7.566501 5.313059 5.835532 13.962476 4.710960 42 H 6.385515 3.225927 2.150441 12.848338 3.997231 43 H 3.356522 7.315581 8.669443 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856033 4.950860 45 H 4.102940 8.278275 9.914100 5.632488 7.118241 46 H 2.440836 5.731380 7.891562 5.654987 4.800047 47 H 5.840503 9.667132 11.452915 3.488472 8.900257 48 H 4.838903 7.619964 9.775755 3.493138 7.203193 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543760 7.031997 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685256 8.328176 6.595622 4.727017 27 C 5.209636 5.785376 7.039583 5.365045 4.114399 28 C 7.353956 7.809125 9.428932 7.668571 5.973146 29 C 6.571071 7.051350 8.307928 6.635095 5.499452 30 C 7.534305 7.974355 9.425681 7.691132 6.301630 31 C 8.908446 9.295368 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867390 8.598833 6.902591 4.858214 46 H 4.552320 5.179630 6.189226 4.603442 3.702330 47 H 8.295290 8.715227 10.415139 8.644090 6.871675 48 H 7.033790 7.480655 8.555451 6.964813 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806561 4.478979 4.968644 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786318 1.469629 9.254918 9.154905 25 C 4.861517 4.328649 7.237746 5.529105 5.053338 26 C 9.117619 9.145219 2.510049 10.482707 10.510231 27 C 8.097920 7.561346 2.478921 9.399757 8.933403 28 C 10.310571 10.136680 3.778513 11.668277 11.514813 29 C 9.417332 8.728035 3.758380 10.702005 10.089642 30 C 10.450990 9.955825 4.270742 11.773992 11.330046 31 C 11.795446 11.172364 5.699779 13.103941 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130450 4.755226 4.170794 5.125249 35 H 4.566250 3.837880 4.079913 5.586693 4.992768 36 H 3.377546 2.988433 5.339510 4.157673 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777229 7.078291 4.330017 5.335732 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879502 7.945256 6.311827 5.509610 45 H 9.243670 9.539401 2.743479 10.610963 10.878281 46 H 7.330833 6.597815 2.663345 8.588035 7.958781 47 H 11.244277 11.168494 4.655468 12.610665 12.545278 48 H 9.755261 8.808437 4.626447 10.985238 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029964 8.838848 0.000000 24 C 7.794536 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590020 7.924483 0.000000 26 C 8.852616 3.030026 11.093488 1.402127 9.055833 27 C 7.936055 3.772588 9.744817 1.401826 7.709460 28 C 9.883981 4.412454 12.195320 2.423649 9.872897 29 C 9.069342 4.954926 10.977511 2.423791 8.649480 30 C 9.987142 5.218168 12.148553 2.801346 9.692499 31 C 11.210931 6.623674 13.417956 4.230402 10.765325 32 H 4.929358 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810971 6.127738 4.619757 3.868348 34 H 2.646651 4.575539 5.115135 6.014863 4.133100 35 H 6.382244 4.856902 5.738621 4.878540 6.504967 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596206 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284263 40 H 4.983931 8.500547 2.161516 9.970624 6.271238 41 H 5.760231 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119670 8.182867 3.146343 43 H 7.595599 1.080581 9.809717 2.947932 8.457569 44 H 3.131922 8.474920 6.178974 8.491062 1.081304 45 H 9.020309 2.734646 11.339595 2.163448 9.450585 46 H 7.315644 4.032621 8.835656 2.144818 6.981993 47 H 10.746618 5.075064 13.187782 3.407519 10.795545 48 H 9.384258 5.896529 11.128787 3.407726 8.735380 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709762 4.911578 6.804963 6.148367 6.998993 34 H 7.048166 6.464167 8.264030 7.770559 8.588512 35 H 6.211563 4.667526 7.149912 5.852168 7.001060 36 H 7.676295 6.349138 8.732417 7.586813 8.698699 37 H 6.506705 5.546892 7.603074 6.796093 7.734585 38 H 6.924809 5.236900 7.774025 6.310395 7.511402 39 H 8.794844 7.002200 9.678299 8.076356 9.363719 40 H 11.139581 10.224116 12.374200 11.553805 12.569802 41 H 11.209323 9.477709 12.141180 10.556063 11.849048 42 H 9.172729 8.486689 10.285276 9.676606 10.519786 43 H 2.924133 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125515 10.326246 8.943086 10.019324 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314894 3.267284 0.000000 34 H 9.949098 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501385 4.709217 4.529978 1.776824 37 H 9.043365 2.479274 4.850793 4.872645 1.774743 38 H 8.676869 4.031684 2.579978 3.457966 3.467100 39 H 10.511520 4.295908 4.523059 4.587542 3.519186 40 H 13.926520 4.492675 6.144100 4.649957 6.461708 41 H 12.992839 5.783569 6.598872 6.127113 5.550930 42 H 11.790337 4.886868 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651363 5.356388 5.914036 44 H 10.994507 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839936 5.913872 7.067256 6.678377 46 H 4.599323 5.561073 4.424042 5.957833 3.807800 47 H 2.672071 8.952576 7.694223 9.104391 8.170293 48 H 2.674057 8.040048 6.640346 8.296652 6.069010 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391013 7.161938 4.508362 5.347402 4.613578 43 H 6.816736 5.600450 6.645074 8.327410 9.339358 44 H 7.239612 8.323978 3.672052 4.670916 7.088257 45 H 7.989393 6.720078 7.451811 9.301076 11.178759 46 H 5.514434 4.931952 4.326763 5.982568 9.464909 47 H 9.719781 8.518035 8.804427 10.736526 13.278710 48 H 7.830848 7.208494 6.397982 8.050645 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794836 4.163030 9.281444 0.000000 45 H 11.648705 9.217481 2.264308 10.098741 0.000000 46 H 8.457018 7.930519 4.785621 7.373390 4.294283 47 H 13.193129 11.100795 4.711443 11.255827 2.455788 48 H 10.499110 10.081566 6.340758 8.909077 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979128250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000001340 -0.000000927 2 9 0.000000159 -0.000001158 -0.000000331 3 9 -0.000000020 0.000000361 -0.000000121 4 8 -0.000000103 0.000000638 0.000000230 5 7 -0.000000067 -0.000000523 0.000001244 6 7 0.000000151 -0.000000032 -0.000000617 7 7 -0.000000194 0.000000124 0.000001693 8 7 -0.000000200 -0.000000530 0.000002295 9 7 -0.000000167 0.000001389 0.000000076 10 6 0.000000002 -0.000000008 0.000000043 11 6 0.000000083 -0.000000190 -0.000000764 12 6 -0.000000013 -0.000000614 0.000000568 13 6 -0.000000004 0.000000077 -0.000000032 14 6 0.000000094 0.000000445 -0.000001287 15 6 0.000000096 -0.000000498 -0.000000688 16 6 0.000000049 -0.000000502 -0.000000165 17 6 -0.000000090 0.000000755 0.000000114 18 6 0.000000116 -0.000000435 -0.000000617 19 6 0.000000088 -0.000000411 -0.000000218 20 6 -0.000000117 0.000000855 0.000000086 21 6 -0.000000037 -0.000000988 0.000001677 22 6 0.000000231 -0.000001159 -0.000000841 23 6 -0.000000022 0.000000273 -0.000000109 24 6 0.000000058 -0.000000051 -0.000000483 25 6 -0.000000226 -0.000000012 0.000002191 26 6 0.000000009 -0.000000420 -0.000000590 27 6 -0.000000084 0.000000652 -0.000000186 28 6 0.000000030 -0.000000098 -0.000000253 29 6 -0.000000266 0.000001050 -0.000000184 30 6 -0.000000113 0.000000688 -0.000000189 31 6 0.000000122 0.000001156 -0.000000155 32 1 0.000000172 -0.000000654 -0.000000947 33 1 0.000000008 -0.000000656 0.000000633 34 1 0.000000090 -0.000001178 0.000000379 35 1 0.000000016 0.000000908 -0.000001081 36 1 0.000000067 0.000000641 -0.000001293 37 1 0.000000157 0.000000307 -0.000001815 38 1 -0.000000144 0.000000649 0.000000779 39 1 -0.000000151 0.000001203 0.000000244 40 1 0.000000132 -0.000000873 -0.000000363 41 1 -0.000000171 0.000001387 0.000000181 42 1 -0.000000012 -0.000001446 0.000001497 43 1 0.000000246 -0.000001570 -0.000000883 44 1 -0.000000332 0.000000458 0.000002650 45 1 0.000000202 -0.000000964 -0.000000798 46 1 -0.000000065 0.000000957 -0.000000176 47 1 0.000000139 -0.000000306 -0.000000514 48 1 -0.000000164 0.000001642 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000729 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 0.000000034 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 DE= 4.55D-12 DEPred=-1.30D-11 R=-3.49D-01 Trust test=-3.49D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00132 0.00271 0.00303 0.00364 0.00539 Eigenvalues --- 0.00620 0.00973 0.01225 0.01432 0.01501 Eigenvalues --- 0.01803 0.01889 0.01998 0.02061 0.02074 Eigenvalues --- 0.02136 0.02144 0.02172 0.02174 0.02182 Eigenvalues --- 0.02193 0.02208 0.02212 0.02233 0.02240 Eigenvalues --- 0.02249 0.02270 0.02278 0.02295 0.02451 Eigenvalues --- 0.02468 0.02518 0.02618 0.02900 0.03928 Eigenvalues --- 0.04858 0.04918 0.05420 0.05553 0.05631 Eigenvalues --- 0.05707 0.05854 0.06064 0.06569 0.06582 Eigenvalues --- 0.07031 0.08146 0.08386 0.09301 0.12631 Eigenvalues --- 0.14583 0.15191 0.15309 0.15972 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16045 0.16098 0.16193 0.17017 0.17151 Eigenvalues --- 0.17760 0.18914 0.20358 0.22053 0.22239 Eigenvalues --- 0.22706 0.23041 0.23231 0.23911 0.24171 Eigenvalues --- 0.24363 0.24697 0.24824 0.24998 0.25043 Eigenvalues --- 0.25133 0.25661 0.25854 0.26729 0.27181 Eigenvalues --- 0.28087 0.28905 0.29636 0.30940 0.31825 Eigenvalues --- 0.32460 0.33258 0.33742 0.34457 0.34506 Eigenvalues --- 0.34537 0.34633 0.34794 0.35237 0.35341 Eigenvalues --- 0.35403 0.35427 0.35432 0.35490 0.35546 Eigenvalues --- 0.35620 0.35636 0.35830 0.36012 0.36048 Eigenvalues --- 0.36253 0.41333 0.41951 0.42474 0.42938 Eigenvalues --- 0.43108 0.44903 0.45021 0.45643 0.46476 Eigenvalues --- 0.46757 0.47025 0.47571 0.47658 0.47771 Eigenvalues --- 0.48856 0.49257 0.49877 0.50744 0.52268 Eigenvalues --- 0.53550 0.54250 0.55877 0.56850 0.61727 Eigenvalues --- 0.64073 0.68203 1.26475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.83954191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32023082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 -0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79617 -0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 -0.00000 0.00000 -0.00000 -0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 -0.00000 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0.00001 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00001 0.00001 -3.12838 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000031 0.000004 NO Predicted change in Energy=-1.168155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721238 2.571829 2 9 0 -3.563304 -1.081497 1.750261 3 9 0 -7.003144 -1.086623 -1.416457 4 8 0 -0.861108 0.263010 -1.266419 5 7 0 -2.108792 2.032591 0.713261 6 7 0 1.543380 -1.030781 0.240103 7 7 0 -1.804678 2.730435 -0.400539 8 7 0 -3.487976 3.731864 0.714483 9 7 0 8.626442 0.976612 -1.667281 10 6 0 -1.548771 -0.219159 -0.143082 11 6 0 -0.888389 -1.573939 0.260465 12 6 0 -1.411876 0.799747 1.011140 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801920 -2.522866 -0.935989 15 6 0 0.473208 -1.397039 0.874669 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506022 -0.265238 -1.770078 18 6 0 2.642918 -0.977241 1.065335 19 6 0 -5.298925 -1.091089 0.190670 20 6 0 -4.839355 -0.472349 -2.107389 21 6 0 -3.115112 2.640406 1.360340 22 6 0 2.394474 -1.319055 2.371419 23 6 0 -5.715840 -0.882095 -1.115284 24 6 0 3.936046 -0.568145 0.499413 25 6 0 -2.661451 3.737618 -0.355496 26 6 0 5.118853 -0.609105 1.251242 27 6 0 3.995098 -0.122667 -0.828434 28 6 0 6.325103 -0.212522 0.699447 29 6 0 5.196976 0.275541 -1.390829 30 6 0 6.371536 0.234049 -0.628600 31 6 0 7.614823 0.643486 -1.202015 32 1 0 -1.536542 -2.017183 1.023385 33 1 0 -0.351218 1.024858 1.150450 34 1 0 -1.821699 0.405583 1.941213 35 1 0 -0.139622 -2.106770 -1.696424 36 1 0 -1.790437 -2.680094 -1.375158 37 1 0 -0.406717 -3.491408 -0.618857 38 1 0 -1.041924 1.220487 -1.327641 39 1 0 -2.795738 0.047116 -2.527377 40 1 0 -5.987950 -1.412733 0.962342 41 1 0 -5.199574 -0.321602 -3.118697 42 1 0 -3.531536 2.262183 2.283731 43 1 0 3.077078 -1.351376 3.208475 44 1 0 -2.680766 4.500098 -1.121962 45 1 0 5.103992 -0.961275 2.277573 46 1 0 3.079642 -0.093486 -1.408863 47 1 0 7.235646 -0.248778 1.287975 48 1 0 5.233702 0.620673 -2.418702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067105 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705768 3.118504 4.790250 7 N 5.927954 4.716941 6.528865 2.779974 1.349082 8 N 7.147254 4.924120 6.333651 4.780937 2.188533 9 N 9.349038 12.825963 15.767176 9.522790 11.046598 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834249 12 C 3.665049 2.951952 6.380745 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383481 2.806028 5.017981 15 C 1.748712 4.142422 7.825692 3.020003 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453940 17 C 6.246783 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244773 9.960812 4.387881 5.635760 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947524 3.769015 6.059550 4.199096 1.341949 22 C 1.711967 5.994780 10.134952 5.131823 5.853411 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117790 5.178964 6.584043 25 C 7.067916 5.335862 6.576415 4.017950 2.086813 26 C 4.704571 8.709307 12.421251 6.546689 7.714068 27 C 4.969548 8.043536 11.056053 4.891146 6.654279 28 C 6.078417 9.981980 13.523435 7.465413 8.727618 29 C 6.287437 9.404813 12.275955 6.059374 7.803119 30 C 6.763992 10.300033 13.462799 7.260770 8.772189 31 C 8.189152 11.689398 14.721556 8.484710 10.007326 32 H 2.771180 2.347684 6.058259 3.301317 4.101746 33 H 3.279886 3.887673 7.436093 2.584890 2.072613 34 H 3.390622 2.298056 6.352009 3.351413 2.058506 35 H 4.375479 4.965120 6.944567 2.514220 5.178660 36 H 4.786862 3.932788 5.450979 3.088258 5.164518 37 H 3.825540 4.624330 7.066258 3.836856 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849640 3.386118 6.079306 4.871493 2.131499 43 H 2.447902 6.803962 11.093736 6.175778 6.676120 44 H 8.004253 6.338986 7.069734 4.613560 3.127904 45 H 4.436944 8.684155 12.658765 7.045650 7.964582 46 H 4.894648 7.421925 10.131582 3.959405 5.995287 47 H 6.780631 10.840870 14.517544 8.505544 9.636050 48 H 7.110596 9.882559 12.395958 6.213082 8.106475 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605098 10.653112 12.650033 0.000000 10 C 3.219777 2.971847 4.484028 10.357993 0.000000 11 C 2.491774 4.450185 5.925836 10.037606 1.560251 12 C 3.560740 2.423776 3.604928 10.391008 1.545683 13 C 4.661746 3.413566 4.376845 11.802351 1.533382 14 C 3.018268 5.374886 7.004327 10.083409 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512580 4.289724 4.634791 12.902587 2.575382 17 C 5.488474 3.707326 4.706399 12.196289 2.545598 18 C 1.375811 5.973002 7.738645 6.862019 4.427778 19 C 6.842750 5.211846 5.178300 14.200114 3.864622 20 C 6.823626 4.730796 5.240667 13.550678 3.840644 21 C 6.036066 2.196825 1.321908 12.239231 3.590377 22 C 2.313000 6.458714 7.928457 7.772941 4.804339 23 C 7.386167 5.372004 5.440592 14.472752 4.330026 24 C 2.450739 6.681800 8.582100 5.392648 5.533336 25 C 6.385372 1.323068 1.352047 11.694463 4.115733 26 C 3.739548 7.862327 9.654514 4.830679 6.823006 27 C 2.824422 6.477706 8.557709 4.833367 5.586905 28 C 4.872927 8.715750 10.576149 3.508789 7.918826 29 C 4.208940 7.485341 9.581592 3.511292 6.877987 30 C 5.066115 8.551866 10.547443 2.591305 7.948106 31 C 6.461059 9.681152 11.682602 1.162248 9.264823 32 H 3.327528 4.963802 6.079067 10.931091 2.143289 33 H 2.940049 2.725271 4.166197 9.409587 2.157530 34 H 4.034932 3.299853 3.917332 11.068467 2.192961 35 H 2.782155 5.277336 7.149377 9.292577 2.821639 36 H 4.055076 5.497628 6.954239 11.043922 2.762719 37 H 3.255054 6.380696 7.965400 10.132146 3.498323 38 H 3.769592 1.929056 4.057149 9.677403 1.932008 39 H 5.258208 3.564525 4.956432 11.492168 2.703829 40 H 7.575517 6.043430 5.725223 15.040091 4.727884 41 H 7.566499 5.313062 5.835531 13.962474 4.710959 42 H 6.385515 3.225927 2.150442 12.848332 3.997228 43 H 3.356522 7.315580 8.669444 7.745190 5.823516 44 H 7.091491 2.102306 2.148093 11.856023 4.950859 45 H 4.102935 8.278329 9.914168 5.632489 7.118256 46 H 2.440842 5.731302 7.891483 5.654988 4.800022 47 H 5.840501 9.667173 11.452968 3.488472 8.900269 48 H 4.838907 7.619899 9.775686 3.493138 7.203174 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834277 4.483823 17 C 3.561995 3.640717 1.396149 3.620050 4.910187 18 C 3.670693 4.427412 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852051 5.820565 20 C 4.736070 4.805316 2.440510 4.677358 6.162065 21 C 4.891699 2.531991 3.598991 6.106010 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067111 5.086686 2.796763 5.183714 6.521457 24 C 4.933953 5.543759 7.031996 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556560 6.140366 26 C 6.164374 6.685278 8.328182 6.595605 4.727015 27 C 5.209638 5.785347 7.039573 5.365063 4.114400 28 C 7.353953 7.809141 9.428937 7.668559 5.973145 29 C 6.571074 7.051324 8.307918 6.635111 5.499453 30 C 7.534305 7.974350 9.425679 7.691133 6.301629 31 C 8.908447 9.295362 10.723863 8.996561 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108505 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832220 4.230137 3.107018 35 H 2.161937 4.171015 3.544626 1.090888 2.736749 36 H 2.170837 4.236393 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619021 5.714861 3.426162 5.380441 7.020256 42 H 5.078943 2.872484 3.903501 6.380759 5.604760 43 H 4.946234 5.441169 7.184537 5.796170 3.496981 44 H 6.482101 4.455649 5.010260 7.272322 6.979277 45 H 6.352379 6.867430 8.598844 6.902561 4.858209 46 H 4.552325 5.179576 6.189207 4.603479 3.702332 47 H 8.295286 8.715255 10.415148 8.644070 6.871673 48 H 7.033794 7.480615 8.555436 6.964841 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720219 4.288950 6.806563 4.478976 4.968642 22 C 6.648110 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903836 7.786316 1.469629 9.254917 9.154903 25 C 4.861515 4.328649 7.237748 5.529103 5.053337 26 C 9.117625 9.145223 2.510048 10.482711 10.510234 27 C 8.097910 7.561337 2.478921 9.399748 8.933395 28 C 10.310575 10.136684 3.778513 11.668280 11.514815 29 C 9.417323 8.728027 3.758380 10.701998 10.089635 30 C 10.450988 9.955823 4.270741 11.773990 11.330044 31 C 11.795444 11.172362 5.699778 13.103938 12.536799 32 H 2.737324 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602846 5.466097 5.744433 34 H 2.891723 4.130452 4.755225 4.170795 5.125251 35 H 4.566250 3.837879 4.079911 5.586693 4.992766 36 H 3.377547 2.988432 5.339509 4.157673 3.834866 37 H 4.549278 4.619434 4.296255 5.509134 5.565853 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644272 4.777225 7.078293 4.330012 5.335728 43 H 7.566084 8.324836 2.218450 8.906870 9.576065 44 H 5.749551 4.879501 7.945258 6.311825 5.509610 45 H 9.243681 9.539408 2.743477 10.610971 10.878286 46 H 7.330816 6.597799 2.663345 8.588021 7.958768 47 H 11.244286 11.168500 4.655468 12.610672 12.545283 48 H 9.755247 8.808424 4.626447 10.985226 10.136967 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029961 8.838847 0.000000 24 C 7.794537 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590019 7.924483 0.000000 26 C 8.852649 3.030027 11.093491 1.402126 9.055868 27 C 7.936017 3.772585 9.744810 1.401826 7.709417 28 C 9.884009 4.412454 12.195323 2.423649 9.872926 29 C 9.069306 4.954923 10.977504 2.423791 8.649437 30 C 9.987137 5.218167 12.148551 2.801346 9.692494 31 C 11.210925 6.623673 13.417954 4.230402 10.765317 32 H 4.929356 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810974 6.127739 4.619756 3.868348 34 H 2.646651 4.575540 5.115137 6.014861 4.133100 35 H 6.382242 4.856901 5.738620 4.878538 6.504965 36 H 6.127433 5.779511 4.325404 6.384901 6.556326 37 H 6.989403 4.637622 5.936475 5.353091 7.577070 38 H 3.679609 5.651649 5.129468 5.596205 3.147044 39 H 4.684175 7.266562 3.374083 7.406545 4.284262 40 H 4.983927 8.500547 2.161516 9.970623 6.271236 41 H 5.760230 9.423685 2.143443 9.829092 5.527622 42 H 1.081255 6.924633 5.119665 8.182868 3.146343 43 H 7.595600 1.080581 9.809716 2.947930 8.457569 44 H 3.131922 8.474922 6.178974 8.491062 1.081304 45 H 9.020371 2.734649 11.339600 2.163448 9.450649 46 H 7.315574 4.032618 8.835644 2.144818 6.981912 47 H 10.746665 5.075066 13.187788 3.407519 10.795596 48 H 9.384198 5.896526 11.128778 3.407726 8.735308 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709788 4.911543 6.804982 6.148336 6.998987 34 H 7.048185 6.464141 8.264044 7.770535 8.588507 35 H 6.211546 4.667545 7.149899 5.852185 7.001061 36 H 7.676280 6.349154 8.732405 7.586828 8.698700 37 H 6.506679 5.546919 7.603054 6.796118 7.734587 38 H 6.924826 5.236874 7.774039 6.310371 7.511398 39 H 8.794848 7.002191 9.678303 8.076348 9.363717 40 H 11.139585 10.224108 12.374203 11.553798 12.569800 41 H 11.209325 9.477703 12.141182 10.556057 11.849047 42 H 9.172762 8.486654 10.285303 9.676572 10.519782 43 H 2.924136 4.318463 4.259328 5.319250 5.300015 44 H 9.621336 8.125470 10.326277 8.943041 10.019318 45 H 1.085173 3.402968 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398920 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314887 3.267286 0.000000 34 H 9.949091 2.606438 1.780764 0.000000 35 H 8.242558 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501384 4.709217 4.529979 1.776824 37 H 9.043369 2.479274 4.850792 4.872645 1.774743 38 H 8.676864 4.031684 2.579976 3.457966 3.467100 39 H 10.511518 4.295907 4.523060 4.587543 3.519184 40 H 13.926518 4.492674 6.144101 4.649958 6.461707 41 H 12.992837 5.783566 6.598873 6.127115 5.550927 42 H 11.790331 4.886865 3.595792 2.547121 6.814283 43 H 6.634985 5.148147 4.651363 5.356386 5.914035 44 H 10.994499 6.956056 4.761086 5.185180 7.101980 45 H 4.581164 6.839929 5.913921 7.067293 6.678346 46 H 4.599324 5.561079 4.423978 5.957787 3.807843 47 H 2.672071 8.952573 7.694256 9.104416 8.170273 48 H 2.674057 8.040054 6.640298 8.296614 6.069040 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968825 6.162081 6.053185 4.949699 0.000000 41 H 4.497180 6.266446 4.782465 2.502806 4.297323 42 H 6.391009 7.161935 4.508360 5.347400 4.613572 43 H 6.816736 5.600450 6.645073 8.327409 9.339358 44 H 7.239610 8.323976 3.672051 4.670916 7.088255 45 H 7.989365 6.720030 7.451841 9.301083 11.178767 46 H 5.514467 4.932006 4.326710 5.982552 9.464896 47 H 9.719761 8.518003 8.804450 10.736533 13.278717 48 H 7.830874 7.208536 6.397943 8.050633 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468835 7.588593 0.000000 44 H 5.794837 4.163030 9.281444 0.000000 45 H 11.648708 9.217541 2.264318 10.098806 0.000000 46 H 8.457008 7.930454 4.785614 7.373305 4.294283 47 H 13.193133 11.100841 4.711446 11.255880 2.455790 48 H 10.499101 10.081509 6.340751 8.909000 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982342668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2856 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 399. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 -0.000001408 -0.000001060 2 9 0.000000117 -0.000001156 -0.000000327 3 9 -0.000000094 0.000000349 -0.000000136 4 8 -0.000000036 0.000000524 0.000000176 5 7 -0.000000177 -0.000000603 0.000001495 6 7 0.000000021 -0.000000029 -0.000000499 7 7 -0.000000211 0.000000165 0.000001563 8 7 -0.000000074 -0.000000694 0.000002159 9 7 -0.000000251 0.000001355 0.000000117 10 6 0.000000026 -0.000000114 0.000000127 11 6 0.000000081 -0.000000100 -0.000000702 12 6 0.000000080 -0.000000669 0.000000513 13 6 -0.000000051 0.000000089 -0.000000235 14 6 0.000000097 0.000000388 -0.000001316 15 6 0.000000210 -0.000000460 -0.000000682 16 6 0.000000046 -0.000000521 -0.000000067 17 6 -0.000000053 0.000000771 0.000000168 18 6 0.000000000 -0.000000472 -0.000000724 19 6 0.000000058 -0.000000414 -0.000000213 20 6 -0.000000192 0.000000843 0.000000094 21 6 0.000000011 -0.000000940 0.000001616 22 6 0.000000260 -0.000001151 -0.000000724 23 6 0.000000123 0.000000316 -0.000000125 24 6 0.000000104 -0.000000061 -0.000000472 25 6 -0.000000358 0.000000237 0.000002324 26 6 0.000000267 -0.000000334 -0.000000615 27 6 -0.000000024 0.000000715 -0.000000397 28 6 -0.000000063 -0.000000024 -0.000000469 29 6 0.000000009 0.000001007 -0.000000009 30 6 -0.000000060 0.000000706 -0.000000235 31 6 -0.000000137 0.000001087 -0.000000054 32 1 0.000000244 -0.000000639 -0.000000952 33 1 0.000000012 -0.000000635 0.000000654 34 1 0.000000047 -0.000001173 0.000000370 35 1 0.000000008 0.000000912 -0.000001081 36 1 0.000000069 0.000000639 -0.000001300 37 1 0.000000142 0.000000305 -0.000001829 38 1 -0.000000184 0.000000715 0.000000793 39 1 -0.000000141 0.000001208 0.000000248 40 1 0.000000141 -0.000000882 -0.000000345 41 1 -0.000000172 0.000001391 0.000000176 42 1 -0.000000012 -0.000001396 0.000001488 43 1 0.000000308 -0.000001566 -0.000000835 44 1 -0.000000324 0.000000438 0.000002659 45 1 0.000000179 -0.000000941 -0.000000710 46 1 -0.000000070 0.000000917 -0.000000196 47 1 0.000000068 -0.000000281 -0.000000489 48 1 -0.000000206 0.000001587 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000048 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= -9.09D-12 DEPred=-1.17D-11 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00122 0.00216 0.00292 0.00360 0.00552 Eigenvalues --- 0.00637 0.00970 0.01233 0.01429 0.01506 Eigenvalues --- 0.01803 0.01893 0.02006 0.02062 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02182 Eigenvalues --- 0.02196 0.02209 0.02212 0.02238 0.02244 Eigenvalues --- 0.02249 0.02271 0.02278 0.02295 0.02453 Eigenvalues --- 0.02467 0.02519 0.02611 0.02901 0.03931 Eigenvalues --- 0.04878 0.04926 0.05415 0.05556 0.05632 Eigenvalues --- 0.05707 0.05854 0.06098 0.06569 0.06603 Eigenvalues --- 0.07033 0.08198 0.08388 0.09304 0.12669 Eigenvalues --- 0.14678 0.15275 0.15323 0.15977 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16045 0.16096 0.16194 0.17032 0.17149 Eigenvalues --- 0.17860 0.18928 0.20232 0.22054 0.22224 Eigenvalues --- 0.22710 0.23021 0.23266 0.23957 0.24174 Eigenvalues --- 0.24433 0.24696 0.24824 0.24999 0.25044 Eigenvalues --- 0.25137 0.25651 0.25860 0.26766 0.27181 Eigenvalues --- 0.28109 0.28905 0.29638 0.31028 0.31796 Eigenvalues --- 0.32489 0.33272 0.33705 0.34458 0.34510 Eigenvalues --- 0.34534 0.34631 0.34793 0.35227 0.35386 Eigenvalues --- 0.35402 0.35423 0.35464 0.35495 0.35543 Eigenvalues --- 0.35618 0.35642 0.35827 0.36011 0.36071 Eigenvalues --- 0.36230 0.41289 0.41857 0.42485 0.43001 Eigenvalues --- 0.43129 0.44926 0.45081 0.45654 0.46459 Eigenvalues --- 0.46755 0.47049 0.47595 0.47656 0.47781 Eigenvalues --- 0.48835 0.49306 0.49872 0.50723 0.52365 Eigenvalues --- 0.53599 0.54342 0.56044 0.56900 0.61726 Eigenvalues --- 0.64106 0.68475 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.12436635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45333 0.54667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.355022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721252 2.571823 2 9 0 -3.563304 -1.081503 1.750260 3 9 0 -7.003147 -1.086614 -1.416456 4 8 0 -0.861109 0.263009 -1.266421 5 7 0 -2.108789 2.032589 0.713264 6 7 0 1.543380 -1.030781 0.240101 7 7 0 -1.804675 2.730434 -0.400535 8 7 0 -3.487967 3.731866 0.714493 9 7 0 8.626441 0.976617 -1.667279 10 6 0 -1.548772 -0.219161 -0.143083 11 6 0 -0.888389 -1.573942 0.260460 12 6 0 -1.411875 0.799743 1.011140 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801921 -2.522867 -0.935995 15 6 0 0.473208 -1.397044 0.874665 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506024 -0.265234 -1.770078 18 6 0 2.642917 -0.977244 1.065333 19 6 0 -5.298926 -1.091088 0.190670 20 6 0 -4.839358 -0.472342 -2.107388 21 6 0 -3.115105 2.640406 1.360347 22 6 0 2.394474 -1.319065 2.371415 23 6 0 -5.715842 -0.882089 -1.115283 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661445 3.737620 -0.355488 26 6 0 5.118847 -0.609073 1.251252 27 6 0 3.995102 -0.122695 -0.828444 28 6 0 6.325096 -0.212489 0.699457 29 6 0 5.196980 0.275514 -1.390839 30 6 0 6.371534 0.234052 -0.628599 31 6 0 7.614821 0.643490 -1.202014 32 1 0 -1.536542 -2.017187 1.023380 33 1 0 -0.351217 1.024852 1.150452 34 1 0 -1.821699 0.405577 1.941213 35 1 0 -0.139624 -2.106770 -1.696429 36 1 0 -1.790439 -2.680093 -1.375165 37 1 0 -0.406721 -3.491410 -0.618865 38 1 0 -1.041923 1.220486 -1.327640 39 1 0 -2.795740 0.047122 -2.527377 40 1 0 -5.987951 -1.412732 0.962342 41 1 0 -5.199577 -0.321591 -3.118695 42 1 0 -3.531528 2.262183 2.283739 43 1 0 3.077078 -1.351393 3.208470 44 1 0 -2.680759 4.500101 -1.121953 45 1 0 5.103982 -0.961217 2.277592 46 1 0 3.079651 -0.093537 -1.408881 47 1 0 7.235635 -0.248721 1.287994 48 1 0 5.233711 0.620623 -2.418719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067109 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118503 4.790246 7 N 5.927957 4.716943 6.528863 2.779975 1.349082 8 N 7.147257 4.924125 6.333655 4.780939 2.188533 9 N 9.349038 12.825962 15.767177 9.522790 11.046594 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665052 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825693 3.020004 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635757 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769020 6.059553 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131824 5.853412 23 C 7.483952 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620262 11.117791 5.178963 6.584039 25 C 7.067919 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709302 12.421250 6.546684 7.714048 27 C 4.969549 8.043539 11.056056 4.891152 6.654292 28 C 6.078417 9.981976 13.523434 7.465408 8.727600 29 C 6.287438 9.404816 12.275958 6.059379 7.803129 30 C 6.763992 10.300032 13.462800 7.260770 8.772185 31 C 8.189153 11.689397 14.721557 8.484710 10.007322 32 H 2.771179 2.347685 6.058261 3.301317 4.101747 33 H 3.279889 3.887673 7.436093 2.584892 2.072613 34 H 3.390626 2.298056 6.352006 3.351413 2.058505 35 H 4.375477 4.965121 6.944570 2.514220 5.178661 36 H 4.786860 3.932788 5.450982 3.088257 5.164518 37 H 3.825537 4.624330 7.066260 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849644 3.386125 6.079311 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175780 6.676122 44 H 8.004257 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684146 12.658763 7.045641 7.964551 46 H 4.894649 7.421933 10.131588 3.959420 5.995316 47 H 6.780631 10.840862 14.517542 8.505537 9.636024 48 H 7.110597 9.882565 12.395962 6.213091 8.106496 6 7 8 9 10 6 N 0.000000 7 N 5.076083 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653108 12.650025 0.000000 10 C 3.219776 2.971847 4.484031 10.357993 0.000000 11 C 2.491774 4.450185 5.925837 10.037606 1.560251 12 C 3.560737 2.423776 3.604928 10.391006 1.545683 13 C 4.661746 3.413566 4.376849 11.802350 1.533383 14 C 3.018270 5.374886 7.004330 10.083411 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512580 4.289724 4.634797 12.902587 2.575382 17 C 5.488475 3.707325 4.706403 12.196289 2.545599 18 C 1.375811 5.972999 7.738640 6.862019 4.427777 19 C 6.842750 5.211846 5.178305 14.200114 3.864622 20 C 6.823627 4.730794 5.240671 13.550679 3.840644 21 C 6.036062 2.196824 1.321908 12.239224 3.590379 22 C 2.313000 6.458715 7.928456 7.772942 4.804339 23 C 7.386168 5.372002 5.440596 14.472753 4.330026 24 C 2.450739 6.681795 8.582092 5.392648 5.533336 25 C 6.385368 1.323068 1.352047 11.694456 4.115735 26 C 3.739549 7.862307 9.654487 4.830679 6.823001 27 C 2.824421 6.477720 8.557723 4.833367 5.586910 28 C 4.872928 8.715731 10.576123 3.508789 7.918821 29 C 4.208939 7.485353 9.581602 3.511291 6.877991 30 C 5.066115 8.551862 10.547434 2.591305 7.948105 31 C 6.461059 9.681148 11.682593 1.162248 9.264823 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940045 2.725272 4.166196 9.409584 2.157530 34 H 4.034930 3.299853 3.917332 11.068465 2.192961 35 H 2.782157 5.277336 7.149379 9.292578 2.821640 36 H 4.055078 5.497627 6.954243 11.043924 2.762719 37 H 3.255059 6.380696 7.965403 10.132149 3.498323 38 H 3.769590 1.929055 4.057150 9.677401 1.932008 39 H 5.258209 3.564523 4.956434 11.492169 2.703829 40 H 7.575517 6.043430 5.725229 15.040091 4.727884 41 H 7.566500 5.313060 5.835534 13.962476 4.710960 42 H 6.385512 3.225927 2.150441 12.848324 3.997231 43 H 3.356522 7.315583 8.669445 7.745191 5.823517 44 H 7.091488 2.102306 2.148093 11.856015 4.950860 45 H 4.102938 8.278297 9.914126 5.632489 7.118247 46 H 2.440839 5.731336 7.891516 5.654987 4.800033 47 H 5.840502 9.667145 11.452930 3.488472 8.900261 48 H 4.838905 7.619924 9.775711 3.493138 7.203181 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543755 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164375 6.685263 8.328178 6.595616 4.727016 27 C 5.209637 5.785357 7.039577 5.365056 4.114400 28 C 7.353955 7.809128 9.428933 7.668567 5.973146 29 C 6.571073 7.051332 8.307922 6.635106 5.499453 30 C 7.534306 7.974347 9.425679 7.691135 6.301630 31 C 8.908447 9.295360 10.723862 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272324 6.979277 45 H 6.352383 6.867406 8.598837 6.902578 4.858212 46 H 4.552322 5.179600 6.189216 4.603462 3.702331 47 H 8.295288 8.715236 10.415142 8.644083 6.871674 48 H 7.033792 7.480630 8.555443 6.964830 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154904 25 C 4.861518 4.328650 7.237744 5.529106 5.053339 26 C 9.117621 9.145221 2.510049 10.482708 10.510233 27 C 8.097914 7.561341 2.478921 9.399752 8.933399 28 C 10.310571 10.136682 3.778513 11.668278 11.514814 29 C 9.417327 8.728030 3.758380 10.702001 10.089639 30 C 10.450988 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172362 5.699779 13.103938 12.536800 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602843 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170793 5.125249 35 H 4.566251 3.837881 4.079913 5.586695 4.992769 36 H 3.377548 2.988433 5.339510 4.157674 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777229 7.078289 4.330018 5.335732 43 H 7.566084 8.324838 2.218450 8.906870 9.576066 44 H 5.749554 4.879503 7.945254 6.311828 5.509612 45 H 9.243674 9.539404 2.743478 10.610966 10.878283 46 H 7.330824 6.597807 2.663345 8.588028 7.958775 47 H 11.244280 11.168497 4.655468 12.610667 12.545281 48 H 9.755253 8.808430 4.626447 10.985231 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794531 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590021 7.924477 0.000000 26 C 8.852625 3.030027 11.093490 1.402127 9.055843 27 C 7.936030 3.772587 9.744814 1.401826 7.709432 28 C 9.883986 4.412454 12.195321 2.423649 9.872902 29 C 9.069316 4.954925 10.977507 2.423791 8.649450 30 C 9.987130 5.218167 12.148552 2.801346 9.692487 31 C 11.210918 6.623673 13.417955 4.230402 10.765310 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810973 6.127739 4.619752 3.868348 34 H 2.646651 4.575541 5.115135 6.014859 4.133100 35 H 6.382244 4.856901 5.738623 4.878541 6.504967 36 H 6.127436 5.779511 4.325407 6.384903 6.556327 37 H 6.989405 4.637623 5.936477 5.353096 7.577072 38 H 3.679610 5.651650 5.129467 5.596203 3.147045 39 H 4.684177 7.266563 3.374083 7.406546 4.284263 40 H 4.983932 8.500547 2.161516 9.970623 6.271239 41 H 5.760232 9.423687 2.143443 9.829093 5.527623 42 H 1.081255 6.924632 5.119670 8.182861 3.146343 43 H 7.595600 1.080581 9.809717 2.947931 8.457571 44 H 3.131922 8.474922 6.178976 8.491056 1.081304 45 H 9.020333 2.734647 11.339597 2.163448 9.450610 46 H 7.315604 4.032620 8.835650 2.144818 6.981947 47 H 10.746632 5.075065 13.187784 3.407519 10.795561 48 H 9.384220 5.896528 11.128782 3.407726 8.735335 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709770 4.911556 6.804967 6.148346 6.998984 34 H 7.048172 6.464150 8.264033 7.770543 8.588505 35 H 6.211556 4.667538 7.149907 5.852179 7.001063 36 H 7.676289 6.349148 8.732413 7.586823 8.698702 37 H 6.506696 5.546910 7.603069 6.796110 7.734591 38 H 6.924815 5.236884 7.774029 6.310379 7.511396 39 H 8.794846 7.002195 9.678301 8.076352 9.363718 40 H 11.139582 10.224111 12.374200 11.553801 12.569800 41 H 11.209325 9.477707 12.141182 10.556061 11.849048 42 H 9.172738 8.486665 10.285281 9.676582 10.519775 43 H 2.924134 4.318466 4.259327 5.319253 5.300017 44 H 9.621310 8.125485 10.326252 8.943054 10.019311 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314884 3.267285 0.000000 34 H 9.949090 2.606438 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676862 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587542 3.519187 40 H 13.926518 4.492675 6.144100 4.649956 6.461709 41 H 12.992839 5.783568 6.598873 6.127112 5.550931 42 H 11.790324 4.886869 3.595790 2.547121 6.814287 43 H 6.634986 5.148145 4.651365 5.356389 5.914035 44 H 10.994491 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839933 5.913892 7.067272 6.678363 46 H 4.599323 5.561076 4.424006 5.957807 3.807823 47 H 2.672071 8.952574 7.694233 9.104400 8.170285 48 H 2.674057 8.040051 6.640316 8.296629 6.069028 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508361 5.347403 4.613579 43 H 6.816735 5.600449 6.645076 8.327411 9.339358 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989381 6.720058 7.451824 9.301079 11.178762 46 H 5.514452 4.931982 4.326734 5.982561 9.464902 47 H 9.719774 8.518024 8.804435 10.736529 13.278712 48 H 7.830863 7.208520 6.397958 8.050639 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468837 7.588593 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648707 9.217504 2.264312 10.098767 0.000000 46 H 8.457014 7.930482 4.785618 7.373341 4.294283 47 H 13.193131 11.100808 4.711444 11.255844 2.455789 48 H 10.499106 10.081530 6.340755 8.909028 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980509004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3380 2501. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000286 -0.000001350 -0.000000929 2 9 0.000000159 -0.000001161 -0.000000327 3 9 -0.000000036 0.000000358 -0.000000130 4 8 -0.000000099 0.000000660 0.000000252 5 7 -0.000000043 -0.000000435 0.000001163 6 7 0.000000137 -0.000000032 -0.000000640 7 7 -0.000000255 0.000000087 0.000001764 8 7 -0.000000272 -0.000000502 0.000002301 9 7 -0.000000102 0.000001410 0.000000046 10 6 -0.000000019 0.000000005 0.000000026 11 6 0.000000076 -0.000000197 -0.000000781 12 6 -0.000000011 -0.000000591 0.000000589 13 6 -0.000000022 0.000000056 -0.000000016 14 6 0.000000076 0.000000448 -0.000001270 15 6 0.000000054 -0.000000482 -0.000000685 16 6 0.000000094 -0.000000483 -0.000000220 17 6 -0.000000071 0.000000752 0.000000140 18 6 0.000000162 -0.000000448 -0.000000542 19 6 0.000000073 -0.000000417 -0.000000222 20 6 -0.000000093 0.000000863 0.000000069 21 6 -0.000000003 -0.000001059 0.000001705 22 6 0.000000196 -0.000001149 -0.000000851 23 6 -0.000000023 0.000000268 -0.000000075 24 6 0.000000053 -0.000000053 -0.000000505 25 6 -0.000000112 -0.000000049 0.000002154 26 6 0.000000094 -0.000000397 -0.000000601 27 6 -0.000000014 0.000000679 -0.000000234 28 6 0.000000062 -0.000000007 -0.000000515 29 6 -0.000000046 0.000001051 -0.000000067 30 6 0.000000001 0.000000716 -0.000000226 31 6 -0.000000318 0.000001013 0.000000047 32 1 0.000000176 -0.000000653 -0.000000949 33 1 -0.000000008 -0.000000665 0.000000628 34 1 0.000000093 -0.000001166 0.000000378 35 1 0.000000021 0.000000910 -0.000001089 36 1 0.000000071 0.000000637 -0.000001298 37 1 0.000000162 0.000000300 -0.000001820 38 1 -0.000000147 0.000000629 0.000000769 39 1 -0.000000166 0.000001203 0.000000244 40 1 0.000000131 -0.000000873 -0.000000362 41 1 -0.000000172 0.000001388 0.000000182 42 1 -0.000000021 -0.000001446 0.000001510 43 1 0.000000238 -0.000001572 -0.000000892 44 1 -0.000000346 0.000000471 0.000002653 45 1 0.000000189 -0.000000960 -0.000000778 46 1 -0.000000083 0.000000945 -0.000000181 47 1 0.000000066 -0.000000306 -0.000000519 48 1 -0.000000191 0.000001607 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002653 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000026 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= 2.32D-11 DEPred=-1.36D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00125 0.00268 0.00297 0.00365 0.00544 Eigenvalues --- 0.00623 0.00973 0.01225 0.01434 0.01501 Eigenvalues --- 0.01802 0.01890 0.02003 0.02061 0.02074 Eigenvalues --- 0.02136 0.02144 0.02172 0.02175 0.02183 Eigenvalues --- 0.02194 0.02209 0.02213 0.02234 0.02240 Eigenvalues --- 0.02249 0.02270 0.02278 0.02295 0.02451 Eigenvalues --- 0.02470 0.02518 0.02613 0.02902 0.03930 Eigenvalues --- 0.04865 0.04921 0.05426 0.05552 0.05631 Eigenvalues --- 0.05707 0.05858 0.06063 0.06568 0.06580 Eigenvalues --- 0.07032 0.08150 0.08386 0.09303 0.12643 Eigenvalues --- 0.14619 0.15231 0.15315 0.15974 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16046 0.16096 0.16192 0.17035 0.17156 Eigenvalues --- 0.17745 0.18919 0.20405 0.22054 0.22237 Eigenvalues --- 0.22707 0.23039 0.23236 0.23913 0.24169 Eigenvalues --- 0.24365 0.24694 0.24829 0.25005 0.25040 Eigenvalues --- 0.25143 0.25666 0.25856 0.26736 0.27180 Eigenvalues --- 0.28103 0.28900 0.29636 0.30952 0.31835 Eigenvalues --- 0.32482 0.33239 0.33729 0.34457 0.34511 Eigenvalues --- 0.34536 0.34630 0.34791 0.35247 0.35356 Eigenvalues --- 0.35402 0.35421 0.35447 0.35494 0.35544 Eigenvalues --- 0.35620 0.35642 0.35829 0.36003 0.36053 Eigenvalues --- 0.36255 0.41226 0.41841 0.42476 0.42968 Eigenvalues --- 0.43126 0.44911 0.45092 0.45650 0.46440 Eigenvalues --- 0.46757 0.47055 0.47602 0.47656 0.47781 Eigenvalues --- 0.48854 0.49305 0.49822 0.50710 0.52213 Eigenvalues --- 0.53565 0.54255 0.55922 0.56861 0.61714 Eigenvalues --- 0.64092 0.68269 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-7.52674685D-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= 1.24505880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.13595 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12838 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.060924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721236 2.571831 2 9 0 -3.563305 -1.081497 1.750261 3 9 0 -7.003143 -1.086626 -1.416460 4 8 0 -0.861107 0.263011 -1.266418 5 7 0 -2.108794 2.032592 0.713261 6 7 0 1.543381 -1.030779 0.240104 7 7 0 -1.804679 2.730436 -0.400538 8 7 0 -3.487980 3.731863 0.714482 9 7 0 8.626443 0.976608 -1.667283 10 6 0 -1.548772 -0.219158 -0.143081 11 6 0 -0.888388 -1.573937 0.260466 12 6 0 -1.411877 0.799748 1.011141 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801919 -2.522865 -0.935986 15 6 0 0.473208 -1.397037 0.874670 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506021 -0.265238 -1.770079 18 6 0 2.642918 -0.977240 1.065335 19 6 0 -5.298925 -1.091090 0.190669 20 6 0 -4.839354 -0.472351 -2.107390 21 6 0 -3.115115 2.640405 1.360339 22 6 0 2.394475 -1.319053 2.371419 23 6 0 -5.715839 -0.882096 -1.115286 24 6 0 3.936047 -0.568144 0.499413 25 6 0 -2.661454 3.737618 -0.355496 26 6 0 5.118855 -0.609109 1.251241 27 6 0 3.995097 -0.122663 -0.828433 28 6 0 6.325105 -0.212527 0.699444 29 6 0 5.196976 0.275544 -1.390829 30 6 0 6.371536 0.234047 -0.628601 31 6 0 7.614823 0.643483 -1.202017 32 1 0 -1.536542 -2.017181 1.023387 33 1 0 -0.351220 1.024860 1.150452 34 1 0 -1.821701 0.405585 1.941214 35 1 0 -0.139622 -2.106769 -1.696422 36 1 0 -1.790437 -2.680094 -1.375156 37 1 0 -0.406717 -3.491407 -0.618854 38 1 0 -1.041924 1.220488 -1.327640 39 1 0 -2.795736 0.047116 -2.527377 40 1 0 -5.987950 -1.412734 0.962340 41 1 0 -5.199572 -0.321603 -3.118699 42 1 0 -3.531540 2.262182 2.283730 43 1 0 3.077080 -1.351375 3.208475 44 1 0 -2.680768 4.500098 -1.121962 45 1 0 5.103995 -0.961282 2.277571 46 1 0 3.079641 -0.093479 -1.408861 47 1 0 7.235648 -0.248787 1.287971 48 1 0 5.233702 0.620679 -2.418701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735255 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067106 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325541 8.705768 3.118504 4.790251 7 N 5.927954 4.716942 6.528866 2.779975 1.349082 8 N 7.147256 4.924119 6.333650 4.780937 2.188533 9 N 9.349038 12.825965 15.767175 9.522790 11.046602 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834249 12 C 3.665050 2.951952 6.380745 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383480 2.806028 5.017981 15 C 1.748712 4.142423 7.825692 3.020003 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453940 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244774 9.960812 4.387880 5.635763 19 C 6.524279 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947526 3.769014 6.059549 4.199096 1.341949 22 C 1.711967 5.994782 10.134953 5.131823 5.853414 23 C 7.483952 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620265 11.117790 5.178964 6.584046 25 C 7.067917 5.335862 6.576416 4.017949 2.086813 26 C 4.704571 8.709310 12.421251 6.546690 7.714073 27 C 4.969548 8.043536 11.056052 4.891145 6.654280 28 C 6.078417 9.981983 13.523435 7.465413 8.727623 29 C 6.287437 9.404814 12.275954 6.059373 7.803120 30 C 6.763992 10.300035 13.462799 7.260770 8.772193 31 C 8.189152 11.689399 14.721556 8.484710 10.007330 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279887 3.887673 7.436093 2.584890 2.072613 34 H 3.390624 2.298056 6.352009 3.351413 2.058506 35 H 4.375479 4.965120 6.944565 2.514220 5.178661 36 H 4.786862 3.932786 5.450977 3.088259 5.164518 37 H 3.825539 4.624330 7.066257 3.836856 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849643 3.386117 6.079304 4.871493 2.131499 43 H 2.447902 6.803965 11.093737 6.175778 6.676123 44 H 8.004254 6.338986 7.069734 4.613560 3.127904 45 H 4.436945 8.684158 12.658766 7.045651 7.964589 46 H 4.894648 7.421925 10.131581 3.959403 5.995285 47 H 6.780631 10.840873 14.517545 8.505545 9.636057 48 H 7.110596 9.882559 12.395957 6.213081 8.106475 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653115 12.650039 0.000000 10 C 3.219777 2.971847 4.484028 10.357994 0.000000 11 C 2.491774 4.450185 5.925835 10.037605 1.560251 12 C 3.560742 2.423775 3.604928 10.391011 1.545683 13 C 4.661746 3.413566 4.376844 11.802351 1.533383 14 C 3.018268 5.374886 7.004327 10.083408 2.548246 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634791 12.902588 2.575382 17 C 5.488474 3.707327 4.706398 12.196288 2.545598 18 C 1.375811 5.973004 7.738648 6.862018 4.427779 19 C 6.842750 5.211847 5.178299 14.200114 3.864622 20 C 6.823626 4.730796 5.240666 13.550677 3.840644 21 C 6.036067 2.196824 1.321908 12.239236 3.590376 22 C 2.313000 6.458716 7.928460 7.772941 4.804339 23 C 7.386167 5.372004 5.440591 14.472752 4.330026 24 C 2.450739 6.681802 8.582103 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694468 4.115733 26 C 3.739548 7.862331 9.654520 4.830679 6.823008 27 C 2.824422 6.477706 8.557710 4.833366 5.586905 28 C 4.872927 8.715755 10.576156 3.508789 7.918827 29 C 4.208940 7.485342 9.581593 3.511291 6.877987 30 C 5.066115 8.551869 10.547448 2.591305 7.948107 31 C 6.461059 9.681155 11.682607 1.162248 9.264824 32 H 3.327528 4.963802 6.079066 10.931091 2.143289 33 H 2.940051 2.725271 4.166197 9.409591 2.157530 34 H 4.034934 3.299853 3.917332 11.068470 2.192961 35 H 2.782155 5.277336 7.149376 9.292576 2.821639 36 H 4.055076 5.497628 6.954238 11.043921 2.762719 37 H 3.255054 6.380696 7.965400 10.132144 3.498323 38 H 3.769592 1.929056 4.057149 9.677404 1.932008 39 H 5.258208 3.564526 4.956431 11.492167 2.703829 40 H 7.575517 6.043431 5.725222 15.040092 4.727884 41 H 7.566498 5.313063 5.835530 13.962473 4.710959 42 H 6.385517 3.225927 2.150442 12.848337 3.997228 43 H 3.356522 7.315581 8.669448 7.745189 5.823516 44 H 7.091492 2.102306 2.148093 11.856027 4.950859 45 H 4.102935 8.278334 9.914176 5.632489 7.118258 46 H 2.440842 5.731299 7.891481 5.654987 4.800021 47 H 5.840501 9.667179 11.452977 3.488471 8.900271 48 H 4.838907 7.619899 9.775686 3.493137 7.203174 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834276 4.483824 17 C 3.561995 3.640717 1.396149 3.620049 4.910187 18 C 3.670693 4.427414 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852050 5.820566 20 C 4.736070 4.805316 2.440510 4.677357 6.162065 21 C 4.891699 2.531991 3.598990 6.106009 5.423364 22 C 3.911302 4.563770 6.183127 4.754475 2.436720 23 C 5.067111 5.086686 2.796763 5.183713 6.521457 24 C 4.933953 5.543761 7.031996 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164373 6.685282 8.328183 6.595604 4.727015 27 C 5.209638 5.785348 7.039573 5.365063 4.114401 28 C 7.353953 7.809145 9.428938 7.668557 5.973145 29 C 6.571074 7.051325 8.307918 6.635112 5.499453 30 C 7.534305 7.974353 9.425680 7.691132 6.301629 31 C 8.908446 9.295365 10.723863 8.996560 7.712264 32 H 1.094813 2.819713 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107019 35 H 2.161937 4.171016 3.544625 1.090888 2.736749 36 H 2.170837 4.236393 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934116 40 H 5.150159 5.083099 3.426089 5.633023 6.461772 41 H 5.619021 5.714861 3.426162 5.380440 7.020255 42 H 5.078943 2.872484 3.903500 6.380759 5.604761 43 H 4.946234 5.441171 7.184538 5.796170 3.496981 44 H 6.482101 4.455649 5.010260 7.272322 6.979277 45 H 6.352379 6.867435 8.598845 6.902558 4.858209 46 H 4.552326 5.179576 6.189206 4.603481 3.702333 47 H 8.295286 8.715260 10.415149 8.644068 6.871673 48 H 7.033794 7.480615 8.555436 6.964842 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720218 4.288949 6.806566 4.478975 4.968641 22 C 6.648111 7.285492 1.372740 7.999753 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786316 1.469629 9.254917 9.154903 25 C 4.861515 4.328649 7.237749 5.529103 5.053337 26 C 9.117627 9.145223 2.510048 10.482712 10.510234 27 C 8.097910 7.561336 2.478921 9.399748 8.933394 28 C 10.310577 10.136684 3.778513 11.668282 11.514815 29 C 9.417323 8.728026 3.758380 10.701997 10.089634 30 C 10.450989 9.955823 4.270741 11.773991 11.330043 31 C 11.795444 11.172361 5.699778 13.103939 12.536798 32 H 2.737325 3.840782 4.307101 3.963154 4.805916 33 H 4.134278 4.488499 3.602849 5.466097 5.744433 34 H 2.891723 4.130452 4.755228 4.170795 5.125251 35 H 4.566249 3.837877 4.079911 5.586691 4.992764 36 H 3.377545 2.988431 5.339508 4.157671 3.834865 37 H 4.549277 4.619434 4.296254 5.509133 5.565852 38 H 4.019690 2.911170 4.912678 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644270 4.777224 7.078297 4.330010 5.335727 43 H 7.566085 8.324837 2.218450 8.906871 9.576065 44 H 5.749551 4.879501 7.945259 6.311825 5.509611 45 H 9.243683 9.539409 2.743477 10.610973 10.878286 46 H 7.330815 6.597797 2.663345 8.588020 7.958767 47 H 11.244288 11.168501 4.655468 12.610673 12.545283 48 H 9.755246 8.808423 4.626447 10.985226 10.136965 21 22 23 24 25 21 C 0.000000 22 C 6.859678 0.000000 23 C 5.029960 8.838848 0.000000 24 C 7.794541 2.538645 9.791053 0.000000 25 C 2.086570 7.653000 5.590019 7.924486 0.000000 26 C 8.852655 3.030028 11.093492 1.402126 9.055873 27 C 7.936019 3.772585 9.744810 1.401826 7.709417 28 C 9.884015 4.412454 12.195323 2.423649 9.872932 29 C 9.069308 4.954923 10.977503 2.423791 8.649438 30 C 9.987141 5.218166 12.148551 2.801345 9.692497 31 C 11.210930 6.623672 13.417953 4.230402 10.765321 32 H 4.929355 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810976 6.127739 4.619759 3.868348 34 H 2.646651 4.575543 5.115137 6.014864 4.133100 35 H 6.382242 4.856900 5.738618 4.878538 6.504966 36 H 6.127431 5.779511 4.325403 6.384900 6.556325 37 H 6.989402 4.637621 5.936474 5.353090 7.577071 38 H 3.679609 5.651650 5.129468 5.596205 3.147044 39 H 4.684174 7.266562 3.374083 7.406545 4.284262 40 H 4.983927 8.500549 2.161516 9.970624 6.271236 41 H 5.760229 9.423685 2.143443 9.829091 5.527622 42 H 1.081255 6.924637 5.119664 8.182872 3.146343 43 H 7.595603 1.080581 9.809717 2.947930 8.457571 44 H 3.131922 8.474924 6.178974 8.491064 1.081304 45 H 9.020379 2.734649 11.339601 2.163448 9.450656 46 H 7.315572 4.032617 8.835643 2.144818 6.981909 47 H 10.746673 5.075066 13.187788 3.407519 10.795603 48 H 9.384198 5.896526 11.128776 3.407725 8.735308 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709793 4.911545 6.804987 6.148338 6.998991 34 H 7.048190 6.464142 8.264048 7.770537 8.588510 35 H 6.211544 4.667546 7.149897 5.852186 7.001061 36 H 7.676278 6.349155 8.732404 7.586829 8.698699 37 H 6.506676 5.546920 7.603051 6.796118 7.734586 38 H 6.924828 5.236873 7.774041 6.310371 7.511399 39 H 8.794847 7.002190 9.678302 8.076346 9.363716 40 H 11.139587 10.224108 12.374204 11.553798 12.569801 41 H 11.209324 9.477702 12.141181 10.556056 11.849045 42 H 9.172769 8.486656 10.285310 9.676575 10.519788 43 H 2.924136 4.318462 4.259328 5.319250 5.300015 44 H 9.621341 8.125470 10.326282 8.943042 10.019321 45 H 1.085173 3.402968 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314891 3.267285 0.000000 34 H 9.949094 2.606438 1.780764 0.000000 35 H 8.242557 3.058884 4.237519 4.730085 0.000000 36 H 9.976726 2.501384 4.709217 4.529978 1.776824 37 H 9.043367 2.479274 4.850793 4.872645 1.774743 38 H 8.676865 4.031684 2.579977 3.457966 3.467100 39 H 10.511517 4.295907 4.523060 4.587543 3.519183 40 H 13.926518 4.492674 6.144101 4.649958 6.461706 41 H 12.992836 5.783567 6.598873 6.127115 5.550926 42 H 11.790337 4.886864 3.595792 2.547121 6.814283 43 H 6.634984 5.148146 4.651365 5.356389 5.914035 44 H 10.994502 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839929 5.913927 7.067299 6.678344 46 H 4.599323 5.561079 4.423977 5.957786 3.807845 47 H 2.672070 8.952572 7.694262 9.104422 8.170270 48 H 2.674057 8.040054 6.640298 8.296615 6.069041 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968823 6.162079 6.053185 4.949699 0.000000 41 H 4.497179 6.266445 4.782465 2.502806 4.297323 42 H 6.391008 7.161934 4.508360 5.347399 4.613570 43 H 6.816736 5.600449 6.645074 8.327409 9.339360 44 H 7.239610 8.323976 3.672051 4.670916 7.088255 45 H 7.989363 6.720026 7.451844 9.301083 11.178769 46 H 5.514469 4.932009 4.326708 5.982550 9.464895 47 H 9.719759 8.517999 8.804453 10.736532 13.278718 48 H 7.830875 7.208537 6.397942 8.050631 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468835 7.588597 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648708 9.217550 2.264319 10.098813 0.000000 46 H 8.457006 7.930453 4.785614 7.373302 4.294283 47 H 13.193132 11.100849 4.711447 11.255887 2.455790 48 H 10.499099 10.081510 6.340751 8.908998 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981577285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2312 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000001389 -0.000001028 2 9 0.000000128 -0.000001159 -0.000000324 3 9 -0.000000061 0.000000356 -0.000000127 4 8 -0.000000062 0.000000537 0.000000189 5 7 -0.000000150 -0.000000649 0.000001487 6 7 -0.000000034 -0.000000041 -0.000000500 7 7 -0.000000164 0.000000171 0.000001538 8 7 -0.000000010 -0.000000690 0.000002182 9 7 -0.000000247 0.000001362 0.000000116 10 6 0.000000052 -0.000000113 0.000000101 11 6 0.000000097 -0.000000110 -0.000000680 12 6 0.000000076 -0.000000688 0.000000519 13 6 -0.000000027 0.000000105 -0.000000181 14 6 0.000000106 0.000000404 -0.000001307 15 6 0.000000265 -0.000000466 -0.000000742 16 6 0.000000032 -0.000000523 -0.000000063 17 6 -0.000000086 0.000000766 0.000000127 18 6 -0.000000011 -0.000000448 -0.000000770 19 6 0.000000058 -0.000000412 -0.000000222 20 6 -0.000000180 0.000000843 0.000000102 21 6 -0.000000063 -0.000000872 0.000001610 22 6 0.000000253 -0.000001183 -0.000000708 23 6 0.000000085 0.000000308 -0.000000139 24 6 0.000000085 -0.000000056 -0.000000473 25 6 -0.000000443 0.000000229 0.000002331 26 6 0.000000248 -0.000000359 -0.000000575 27 6 -0.000000060 0.000000711 -0.000000397 28 6 -0.000000033 -0.000000035 -0.000000421 29 6 -0.000000048 0.000001014 -0.000000050 30 6 -0.000000040 0.000000713 -0.000000233 31 6 -0.000000056 0.000001107 -0.000000089 32 1 0.000000220 -0.000000641 -0.000000959 33 1 0.000000014 -0.000000632 0.000000650 34 1 0.000000054 -0.000001178 0.000000373 35 1 0.000000008 0.000000910 -0.000001079 36 1 0.000000066 0.000000639 -0.000001299 37 1 0.000000143 0.000000314 -0.000001828 38 1 -0.000000178 0.000000705 0.000000799 39 1 -0.000000134 0.000001209 0.000000245 40 1 0.000000141 -0.000000879 -0.000000350 41 1 -0.000000170 0.000001391 0.000000183 42 1 0.000000001 -0.000001412 0.000001476 43 1 0.000000323 -0.000001566 -0.000000814 44 1 -0.000000314 0.000000424 0.000002664 45 1 0.000000171 -0.000000942 -0.000000719 46 1 -0.000000073 0.000000913 -0.000000185 47 1 0.000000078 -0.000000279 -0.000000485 48 1 -0.000000204 0.000001590 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000046 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= 3.64D-12 DEPred=-4.06D-12 R=-8.96D-01 Trust test=-8.96D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00121 0.00225 0.00288 0.00360 0.00549 Eigenvalues --- 0.00634 0.00969 0.01228 0.01433 0.01506 Eigenvalues --- 0.01803 0.01893 0.02005 0.02063 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02196 0.02209 0.02212 0.02238 0.02245 Eigenvalues --- 0.02249 0.02271 0.02279 0.02296 0.02454 Eigenvalues --- 0.02469 0.02519 0.02609 0.02900 0.03930 Eigenvalues --- 0.04872 0.04926 0.05413 0.05555 0.05632 Eigenvalues --- 0.05707 0.05854 0.06098 0.06567 0.06603 Eigenvalues --- 0.07032 0.08212 0.08388 0.09305 0.12657 Eigenvalues --- 0.14679 0.15278 0.15308 0.15978 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16046 0.16095 0.16193 0.17044 0.17145 Eigenvalues --- 0.17849 0.18932 0.20242 0.22056 0.22226 Eigenvalues --- 0.22715 0.23035 0.23263 0.23957 0.24178 Eigenvalues --- 0.24419 0.24695 0.24825 0.24999 0.25041 Eigenvalues --- 0.25146 0.25644 0.25860 0.26766 0.27167 Eigenvalues --- 0.28110 0.28901 0.29639 0.31017 0.31792 Eigenvalues --- 0.32489 0.33258 0.33716 0.34457 0.34511 Eigenvalues --- 0.34530 0.34628 0.34791 0.35233 0.35390 Eigenvalues --- 0.35402 0.35423 0.35468 0.35499 0.35543 Eigenvalues --- 0.35619 0.35646 0.35826 0.35990 0.36078 Eigenvalues --- 0.36225 0.41297 0.41853 0.42485 0.43004 Eigenvalues --- 0.43145 0.44909 0.45100 0.45661 0.46434 Eigenvalues --- 0.46740 0.46987 0.47573 0.47658 0.47770 Eigenvalues --- 0.48835 0.49298 0.49813 0.50709 0.52352 Eigenvalues --- 0.53597 0.54319 0.56019 0.56918 0.61687 Eigenvalues --- 0.64114 0.68466 1.26566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.81349966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20729895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64963 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 -0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00001 0.00001 3.12605 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 0.00000 0.00000 -0.99422 D11 1.08933 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0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.345814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721254 2.571816 2 9 0 -3.563305 -1.081515 1.750253 3 9 0 -7.003146 -1.086606 -1.416465 4 8 0 -0.861109 0.263020 -1.266416 5 7 0 -2.108793 2.032585 0.713281 6 7 0 1.543381 -1.030782 0.240095 7 7 0 -1.804681 2.730437 -0.400514 8 7 0 -3.487973 3.731861 0.714524 9 7 0 8.626447 0.976596 -1.667286 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573941 0.260452 12 6 0 -1.411877 0.799737 1.011148 13 6 0 -3.027571 -0.455751 -0.472384 14 6 0 -0.801920 -2.522858 -0.936009 15 6 0 0.473208 -1.397046 0.874657 16 6 0 -3.961896 -0.872442 0.475503 17 6 0 -3.506023 -0.265220 -1.770079 18 6 0 2.642917 -0.977243 1.065329 19 6 0 -5.298926 -1.091090 0.190662 20 6 0 -4.839356 -0.472327 -2.107391 21 6 0 -3.115108 2.640396 1.360369 22 6 0 2.394472 -1.319065 2.371411 23 6 0 -5.715842 -0.882082 -1.115290 24 6 0 3.936046 -0.568144 0.499409 25 6 0 -2.661452 3.737623 -0.355459 26 6 0 5.118836 -0.609007 1.251272 27 6 0 3.995116 -0.122763 -0.828469 28 6 0 6.325087 -0.212429 0.699475 29 6 0 5.196996 0.275440 -1.390865 30 6 0 6.371538 0.234042 -0.628604 31 6 0 7.614826 0.643474 -1.202020 32 1 0 -1.536541 -2.017192 1.023369 33 1 0 -0.351219 1.024847 1.150461 34 1 0 -1.821700 0.405565 1.941218 35 1 0 -0.139623 -2.106756 -1.696442 36 1 0 -1.790438 -2.680083 -1.375180 37 1 0 -0.406717 -3.491403 -0.618886 38 1 0 -1.041927 1.220497 -1.327630 39 1 0 -2.795739 0.047141 -2.527375 40 1 0 -5.987951 -1.412741 0.962331 41 1 0 -5.199575 -0.321569 -3.118698 42 1 0 -3.531529 2.262167 2.283759 43 1 0 3.077076 -1.351398 3.208467 44 1 0 -2.680768 4.500109 -1.121918 45 1 0 5.103962 -0.961091 2.277632 46 1 0 3.079674 -0.093653 -1.408922 47 1 0 7.235616 -0.248608 1.288030 48 1 0 5.233736 0.620495 -2.418763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067100 3.590061 6.182222 2.933816 0.000000 6 N 2.560281 5.325542 8.705770 3.118504 4.790250 7 N 5.927950 4.716942 6.528860 2.779975 1.349082 8 N 7.147248 4.924124 6.333654 4.780940 2.188533 9 N 9.349040 12.825968 15.767178 9.522794 11.046610 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665044 2.951954 6.380744 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905473 14 C 3.915703 4.113238 6.383484 2.806028 5.017982 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387879 5.635756 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656904 21 C 5.947518 3.769020 6.059554 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131820 5.853404 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178964 6.584042 25 C 7.067911 5.335864 6.576414 4.017952 2.086814 26 C 4.704571 8.709295 12.421247 6.546672 7.714017 27 C 4.969551 8.043553 11.056062 4.891170 6.654338 28 C 6.078418 9.981971 13.523431 7.465399 8.727577 29 C 6.287440 9.404830 12.275964 6.059395 7.803175 30 C 6.763994 10.300037 13.462801 7.260773 8.772196 31 C 8.189154 11.689402 14.721558 8.484713 10.007336 32 H 2.771178 2.347685 6.058263 3.301317 4.101746 33 H 3.279880 3.887674 7.436093 2.584891 2.072613 34 H 3.390618 2.298057 6.352007 3.351413 2.058505 35 H 4.375480 4.965121 6.944569 2.514220 5.178662 36 H 4.786863 3.932787 5.450982 3.088258 5.164519 37 H 3.825542 4.624330 7.066262 3.836856 5.931793 38 H 5.200372 4.596735 6.392711 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849633 3.386126 6.079315 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175776 6.676116 44 H 8.004249 6.338988 7.069731 4.613563 3.127905 45 H 4.436945 8.684132 12.658759 7.045622 7.964491 46 H 4.894651 7.421956 10.131598 3.959456 5.995400 47 H 6.780631 10.840852 14.517537 8.505522 9.635982 48 H 7.110598 9.882584 12.395970 6.213117 8.106567 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653127 12.650046 0.000000 10 C 3.219778 2.971847 4.484031 10.357998 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391017 1.545683 13 C 4.661748 3.413565 4.376850 11.802354 1.533383 14 C 3.018269 5.374886 7.004331 10.083405 2.548246 15 C 1.296953 4.883745 6.482459 8.864026 2.551787 16 C 5.512582 4.289722 4.634796 12.902591 2.575382 17 C 5.488476 3.707322 4.706404 12.196291 2.545599 18 C 1.375811 5.973000 7.738639 6.862019 4.427777 19 C 6.842752 5.211843 5.178304 14.200117 3.864622 20 C 6.823628 4.730791 5.240671 13.550680 3.840644 21 C 6.036065 2.196824 1.321908 12.239242 3.590380 22 C 2.313000 6.458709 7.928447 7.772944 4.804336 23 C 7.386169 5.371999 5.440596 14.472755 4.330026 24 C 2.450739 6.681800 8.582096 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694478 4.115735 26 C 3.739552 7.862276 9.654449 4.830679 6.822991 27 C 2.824418 6.477773 8.557778 4.833366 5.586926 28 C 4.872930 8.715708 10.576095 3.508789 7.918813 29 C 4.208937 7.485405 9.581659 3.511291 6.878006 30 C 5.066115 8.551876 10.547449 2.591305 7.948109 31 C 6.461059 9.681165 11.682612 1.162248 9.264827 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940049 2.725273 4.166196 9.409597 2.157530 34 H 4.034933 3.299853 3.917331 11.068476 2.192961 35 H 2.782157 5.277337 7.149380 9.292572 2.821640 36 H 4.055078 5.497628 6.954244 11.043918 2.762719 37 H 3.255056 6.380697 7.965404 10.132138 3.498323 38 H 3.769593 1.929056 4.057152 9.677412 1.932007 39 H 5.258210 3.564521 4.956436 11.492170 2.703829 40 H 7.575518 6.043428 5.725227 15.040095 4.727884 41 H 7.566501 5.313056 5.835534 13.962475 4.710959 42 H 6.385514 3.225927 2.150441 12.848340 3.997232 43 H 3.356522 7.315577 8.669436 7.745195 5.823514 44 H 7.091493 2.102306 2.148093 11.856040 4.950860 45 H 4.102944 8.278236 9.914052 5.632488 7.118229 46 H 2.440833 5.731431 7.891613 5.654987 4.800064 47 H 5.840505 9.667102 11.452877 3.488472 8.900248 48 H 4.838901 7.620007 9.775801 3.493138 7.203205 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159873 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820567 20 C 4.736073 4.805315 2.440510 4.677362 6.162067 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911301 4.563762 6.183124 4.754478 2.436720 23 C 5.067113 5.086686 2.796763 5.183717 6.521458 24 C 4.933953 5.543758 7.031997 5.322561 3.580382 25 C 5.633455 3.472784 4.210950 6.556563 6.140367 26 C 6.164379 6.685240 8.328171 6.595633 4.727018 27 C 5.209634 5.785393 7.039589 5.365033 4.114398 28 C 7.353957 7.809112 9.428927 7.668580 5.973147 29 C 6.571070 7.051365 8.307933 6.635085 5.499451 30 C 7.534305 7.974356 9.425682 7.691131 6.301630 31 C 8.908446 9.295370 10.723866 8.996557 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573191 34 H 2.759437 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735697 3.771429 3.741288 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150161 5.083099 3.426089 5.633026 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903508 6.380764 5.604760 43 H 4.946233 5.441165 7.184536 5.796171 3.496981 44 H 6.482103 4.455649 5.010262 7.272325 6.979278 45 H 6.352390 6.867361 8.598825 6.902611 4.858217 46 H 4.552316 5.179663 6.189238 4.603417 3.702328 47 H 8.295292 8.715206 10.415132 8.644104 6.871677 48 H 7.033787 7.480681 8.555460 6.964795 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288954 6.806557 4.478980 4.968646 22 C 6.648108 7.285490 1.372740 7.999751 8.550140 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786317 1.469629 9.254918 9.154905 25 C 4.861517 4.328649 7.237743 5.529103 5.053337 26 C 9.117615 9.145215 2.510049 10.482703 10.510228 27 C 8.097925 7.561350 2.478922 9.399761 8.933406 28 C 10.310567 10.136677 3.778514 11.668274 11.514810 29 C 9.417338 8.728039 3.758380 10.702010 10.089645 30 C 10.450991 9.955825 4.270742 11.773993 11.330045 31 C 11.795447 11.172364 5.699779 13.103941 12.536801 32 H 2.737327 3.840784 4.307101 3.963157 4.805919 33 H 4.134278 4.488498 3.602841 5.466096 5.744433 34 H 2.891723 4.130451 4.755223 4.170795 5.125250 35 H 4.566250 3.837881 4.079915 5.586694 4.992768 36 H 3.377547 2.988435 5.339511 4.157674 3.834870 37 H 4.549279 4.619437 4.296260 5.509136 5.565856 38 H 4.019689 2.911167 4.912676 5.076484 4.230148 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644280 4.777232 7.078286 4.330021 5.335736 43 H 7.566083 8.324836 2.218451 8.906869 9.576064 44 H 5.749552 4.879501 7.945254 6.311825 5.509609 45 H 9.243663 9.539394 2.743480 10.610958 10.878276 46 H 7.330844 6.597824 2.663345 8.588043 7.958787 47 H 11.244271 11.168488 4.655468 12.610660 12.545274 48 H 9.755269 8.808444 4.626447 10.985245 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794533 2.538646 9.791054 0.000000 25 C 2.086570 7.652991 5.590019 7.924481 0.000000 26 C 8.852590 3.030026 11.093486 1.402127 9.055808 27 C 7.936079 3.772590 9.744821 1.401826 7.709489 28 C 9.883960 4.412454 12.195317 2.423649 9.872876 29 C 9.069365 4.954927 10.977514 2.423792 8.649507 30 C 9.987142 5.218169 12.148553 2.801346 9.692502 31 C 11.210933 6.623675 13.417956 4.230403 10.765329 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208292 3.810966 6.127739 4.619754 3.868349 34 H 2.646650 4.575535 5.115136 6.014861 4.133100 35 H 6.382245 4.856904 5.738622 4.878541 6.504969 36 H 6.127437 5.779513 4.325407 6.384903 6.556329 37 H 6.989406 4.637627 5.936478 5.353095 7.577073 38 H 3.679611 5.651647 5.129465 5.596206 3.147046 39 H 4.684178 7.266561 3.374083 7.406546 4.284263 40 H 4.983932 8.500547 2.161516 9.970625 6.271236 41 H 5.760233 9.423685 2.143443 9.829093 5.527621 42 H 1.081255 6.924622 5.119674 8.182863 3.146343 43 H 7.595592 1.080581 9.809716 2.947933 8.457564 44 H 3.131922 8.474915 6.178972 8.491061 1.081304 45 H 9.020265 2.734644 11.339590 2.163449 9.450541 46 H 7.315690 4.032624 8.835662 2.144818 6.982047 47 H 10.746583 5.075063 13.187778 3.407519 10.795510 48 H 9.384297 5.896531 11.128793 3.407726 8.735428 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133302 8.072625 7.511671 8.386584 33 H 5.709741 4.911599 6.804947 6.148385 6.998994 34 H 7.048150 6.464182 8.264017 7.770573 8.588513 35 H 6.211574 4.667512 7.149921 5.852156 7.001059 36 H 7.676305 6.349127 8.732425 7.586803 8.698698 37 H 6.506722 5.546873 7.603087 6.796077 7.734584 38 H 6.924797 5.236918 7.774016 6.310411 7.511404 39 H 8.794839 7.002204 9.678295 8.076359 9.363719 40 H 11.139578 10.224121 12.374197 11.553810 12.569803 41 H 11.209321 9.477712 12.141178 10.556065 11.849048 42 H 9.172704 8.486710 10.285255 9.676626 10.519786 43 H 2.924131 4.318471 4.259327 5.319259 5.300020 44 H 9.621274 8.125545 10.326224 8.943116 10.019328 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147555 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314896 3.267284 0.000000 34 H 9.949099 2.606438 1.780764 0.000000 35 H 8.242554 3.058884 4.237519 4.730085 0.000000 36 H 9.976723 2.501385 4.709216 4.529978 1.776824 37 H 9.043363 2.479274 4.850792 4.872645 1.774743 38 H 8.676872 4.031684 2.579979 3.457966 3.467101 39 H 10.511520 4.295909 4.523059 4.587542 3.519187 40 H 13.926521 4.492677 6.144101 4.649958 6.461708 41 H 12.992838 5.783570 6.598872 6.127113 5.550930 42 H 11.790338 4.886868 3.595789 2.547120 6.814288 43 H 6.634990 5.148144 4.651358 5.356383 5.914037 44 H 10.994513 6.956057 4.761087 5.185180 7.101983 45 H 4.581163 6.839942 5.913836 7.067228 6.678397 46 H 4.599323 5.561068 4.424083 5.957862 3.807771 47 H 2.672071 8.952579 7.694197 9.104371 8.170308 48 H 2.674057 8.040045 6.640375 8.296675 6.068990 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807059 0.000000 39 H 3.126649 4.676649 2.427346 0.000000 40 H 4.968826 6.162082 6.053183 4.949699 0.000000 41 H 4.497184 6.266450 4.782461 2.502806 4.297323 42 H 6.391015 7.161939 4.508362 5.347405 4.613581 43 H 6.816737 5.600452 6.645073 8.327409 9.339358 44 H 7.239613 8.323979 3.672053 4.670916 7.088254 45 H 7.989413 6.720110 7.451791 9.301070 11.178754 46 H 5.514412 4.931915 4.326799 5.982578 9.464917 47 H 9.719794 8.518057 8.804411 10.736520 13.278705 48 H 7.830830 7.208466 6.398009 8.050652 11.895046 41 42 43 44 45 41 H 0.000000 42 H 6.216479 0.000000 43 H 10.468835 7.588583 0.000000 44 H 5.794834 4.163030 9.281440 0.000000 45 H 11.648701 9.217436 2.264301 10.098696 0.000000 46 H 8.457023 7.930561 4.785625 7.373446 4.294284 47 H 13.193125 11.100760 4.711441 11.255791 2.455788 48 H 10.499113 10.081601 6.340762 8.909129 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978874180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1328 382. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000001317 -0.000000919 2 9 0.000000171 -0.000001161 -0.000000372 3 9 -0.000000024 0.000000356 -0.000000123 4 8 -0.000000142 0.000000653 0.000000163 5 7 -0.000000082 -0.000000528 0.000001166 6 7 0.000000246 -0.000000057 -0.000000666 7 7 -0.000000083 0.000000103 0.000001640 8 7 -0.000000222 -0.000000494 0.000002278 9 7 -0.000000060 0.000001429 0.000000026 10 6 0.000000058 0.000000025 0.000000062 11 6 0.000000114 -0.000000289 -0.000000762 12 6 -0.000000019 -0.000000575 0.000000583 13 6 -0.000000021 0.000000068 0.000000015 14 6 0.000000048 0.000000456 -0.000001267 15 6 -0.000000006 -0.000000422 -0.000000621 16 6 0.000000052 -0.000000510 -0.000000145 17 6 -0.000000097 0.000000749 0.000000088 18 6 0.000000137 -0.000000390 -0.000000554 19 6 0.000000106 -0.000000404 -0.000000220 20 6 -0.000000121 0.000000854 0.000000089 21 6 -0.000000047 -0.000000940 0.000001709 22 6 0.000000247 -0.000001169 -0.000000863 23 6 -0.000000021 0.000000280 -0.000000102 24 6 0.000000017 -0.000000054 -0.000000531 25 6 -0.000000262 -0.000000111 0.000002301 26 6 0.000000071 -0.000000409 -0.000000572 27 6 -0.000000042 0.000000661 -0.000000206 28 6 0.000000091 -0.000000048 -0.000000453 29 6 -0.000000120 0.000001075 -0.000000071 30 6 -0.000000022 0.000000711 -0.000000223 31 6 -0.000000273 0.000001024 0.000000028 32 1 0.000000144 -0.000000669 -0.000000964 33 1 -0.000000039 -0.000000638 0.000000626 34 1 0.000000087 -0.000001176 0.000000381 35 1 0.000000031 0.000000922 -0.000001099 36 1 0.000000066 0.000000646 -0.000001295 37 1 0.000000156 0.000000310 -0.000001810 38 1 -0.000000092 0.000000655 0.000000774 39 1 -0.000000146 0.000001191 0.000000248 40 1 0.000000135 -0.000000873 -0.000000364 41 1 -0.000000173 0.000001388 0.000000181 42 1 -0.000000034 -0.000001455 0.000001514 43 1 0.000000236 -0.000001587 -0.000000917 44 1 -0.000000323 0.000000437 0.000002649 45 1 0.000000187 -0.000000978 -0.000000806 46 1 -0.000000071 0.000000954 -0.000000168 47 1 0.000000088 -0.000000307 -0.000000518 48 1 -0.000000187 0.000001614 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002649 RMS 0.000000729 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 0.000000042 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= 2.14D-11 DEPred=-2.35D-11 R=-9.11D-01 Trust test=-9.11D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00146 0.00253 0.00295 0.00363 0.00541 Eigenvalues --- 0.00625 0.00972 0.01229 0.01438 0.01502 Eigenvalues --- 0.01803 0.01892 0.02004 0.02061 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02183 Eigenvalues --- 0.02195 0.02209 0.02213 0.02236 0.02241 Eigenvalues --- 0.02249 0.02270 0.02278 0.02295 0.02455 Eigenvalues --- 0.02466 0.02518 0.02623 0.02897 0.03927 Eigenvalues --- 0.04856 0.04920 0.05421 0.05554 0.05632 Eigenvalues --- 0.05707 0.05850 0.06076 0.06568 0.06583 Eigenvalues --- 0.07031 0.08176 0.08386 0.09305 0.12637 Eigenvalues --- 0.14602 0.15162 0.15303 0.15975 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16048 0.16098 0.16192 0.17023 0.17152 Eigenvalues --- 0.17798 0.18932 0.20361 0.22055 0.22243 Eigenvalues --- 0.22710 0.23050 0.23237 0.23926 0.24171 Eigenvalues --- 0.24382 0.24693 0.24834 0.25003 0.25040 Eigenvalues --- 0.25143 0.25659 0.25857 0.26748 0.27160 Eigenvalues --- 0.28067 0.28895 0.29639 0.30951 0.31814 Eigenvalues --- 0.32465 0.33240 0.33736 0.34457 0.34508 Eigenvalues --- 0.34528 0.34624 0.34790 0.35250 0.35356 Eigenvalues --- 0.35401 0.35421 0.35444 0.35496 0.35544 Eigenvalues --- 0.35620 0.35638 0.35827 0.35986 0.36065 Eigenvalues --- 0.36242 0.41279 0.41856 0.42472 0.42982 Eigenvalues --- 0.43114 0.44891 0.44998 0.45657 0.46418 Eigenvalues --- 0.46749 0.46988 0.47590 0.47661 0.47772 Eigenvalues --- 0.48860 0.49262 0.49801 0.50722 0.52322 Eigenvalues --- 0.53583 0.54268 0.55907 0.56875 0.61642 Eigenvalues --- 0.64078 0.68221 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.31315362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45720167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.876688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721242 2.571826 2 9 0 -3.563304 -1.081502 1.750260 3 9 0 -7.003145 -1.086619 -1.416457 4 8 0 -0.861109 0.263013 -1.266419 5 7 0 -2.108792 2.032590 0.713265 6 7 0 1.543381 -1.030781 0.240101 7 7 0 -1.804678 2.730436 -0.400534 8 7 0 -3.487975 3.731863 0.714492 9 7 0 8.626443 0.976609 -1.667281 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888389 -1.573939 0.260461 12 6 0 -1.411876 0.799745 1.011142 13 6 0 -3.027571 -0.455754 -0.472381 14 6 0 -0.801919 -2.522863 -0.935994 15 6 0 0.473208 -1.397040 0.874666 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506023 -0.265234 -1.770078 18 6 0 2.642918 -0.977242 1.065334 19 6 0 -5.298925 -1.091090 0.190669 20 6 0 -4.839356 -0.472344 -2.107389 21 6 0 -3.115111 2.640404 1.360346 22 6 0 2.394473 -1.319059 2.371416 23 6 0 -5.715841 -0.882092 -1.115284 24 6 0 3.936046 -0.568145 0.499412 25 6 0 -2.661452 3.737619 -0.355488 26 6 0 5.118849 -0.609081 1.251250 27 6 0 3.995102 -0.122690 -0.828443 28 6 0 6.325099 -0.212499 0.699454 29 6 0 5.196981 0.275516 -1.390838 30 6 0 6.371536 0.234047 -0.628600 31 6 0 7.614823 0.643484 -1.202016 32 1 0 -1.536542 -2.017185 1.023380 33 1 0 -0.351219 1.024856 1.150452 34 1 0 -1.821699 0.405579 1.941214 35 1 0 -0.139622 -2.106765 -1.696429 36 1 0 -1.790437 -2.680091 -1.375165 37 1 0 -0.406717 -3.491406 -0.618865 38 1 0 -1.041925 1.220489 -1.327639 39 1 0 -2.795739 0.047122 -2.527377 40 1 0 -5.987950 -1.412735 0.962341 41 1 0 -5.199575 -0.321593 -3.118696 42 1 0 -3.531534 2.262180 2.283737 43 1 0 3.077078 -1.351384 3.208472 44 1 0 -2.680766 4.500101 -1.121952 45 1 0 5.103985 -0.961230 2.277588 46 1 0 3.079650 -0.093527 -1.408877 47 1 0 7.235638 -0.248736 1.287989 48 1 0 5.233711 0.620629 -2.418717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067105 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705769 3.118505 4.790250 7 N 5.927954 4.716942 6.528864 2.779975 1.349082 8 N 7.147253 4.924122 6.333652 4.780938 2.188533 9 N 9.349038 12.825964 15.767177 9.522791 11.046601 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383482 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635760 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390010 4.108629 2.353020 4.132122 4.656905 21 C 5.947523 3.769017 6.059550 4.199097 1.341949 22 C 1.711967 5.994779 10.134952 5.131824 5.853411 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117791 5.178965 6.584043 25 C 7.067915 5.335863 6.576415 4.017950 2.086813 26 C 4.704571 8.709304 12.421250 6.546686 7.714056 27 C 4.969549 8.043539 11.056056 4.891153 6.654294 28 C 6.078417 9.981977 13.523434 7.465410 8.727608 29 C 6.287438 9.404817 12.275958 6.059380 7.803133 30 C 6.763992 10.300034 13.462800 7.260772 8.772191 31 C 8.189152 11.689398 14.721557 8.484712 10.007328 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279885 3.887673 7.436093 2.584891 2.072613 34 H 3.390622 2.298056 6.352008 3.351413 2.058506 35 H 4.375479 4.965120 6.944568 2.514219 5.178660 36 H 4.786862 3.932788 5.450980 3.088258 5.164519 37 H 3.825540 4.624330 7.066259 3.836855 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345638 5.192454 2.595332 4.753419 5.457018 42 H 5.849639 3.386121 6.079307 4.871494 2.131499 43 H 2.447902 6.803961 11.093736 6.175779 6.676121 44 H 8.004253 6.338987 7.069734 4.613560 3.127904 45 H 4.436945 8.684148 12.658764 7.045644 7.964560 46 H 4.894648 7.421932 10.131587 3.959419 5.995315 47 H 6.780631 10.840865 14.517543 8.505540 9.636034 48 H 7.110596 9.882565 12.395962 6.213092 8.106497 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653115 12.650036 0.000000 10 C 3.219777 2.971847 4.484029 10.357994 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391010 1.545683 13 C 4.661747 3.413566 4.376846 11.802351 1.533383 14 C 3.018268 5.374885 7.004328 10.083408 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289724 4.634793 12.902588 2.575382 17 C 5.488475 3.707325 4.706400 12.196290 2.545599 18 C 1.375811 5.973002 7.738644 6.862019 4.427778 19 C 6.842750 5.211846 5.178302 14.200114 3.864622 20 C 6.823627 4.730795 5.240668 13.550680 3.840644 21 C 6.036065 2.196824 1.321908 12.239233 3.590378 22 C 2.313000 6.458714 7.928456 7.772942 4.804338 23 C 7.386168 5.372003 5.440593 14.472753 4.330026 24 C 2.450739 6.681800 8.582099 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694467 4.115733 26 C 3.739549 7.862315 9.654498 4.830679 6.823003 27 C 2.824421 6.477723 8.557727 4.833366 5.586910 28 C 4.872928 8.715740 10.576136 3.508789 7.918823 29 C 4.208939 7.485357 9.581608 3.511291 6.877992 30 C 5.066115 8.551869 10.547444 2.591305 7.948107 31 C 6.461059 9.681155 11.682604 1.162248 9.264824 32 H 3.327528 4.963802 6.079068 10.931090 2.143289 33 H 2.940049 2.725271 4.166196 9.409589 2.157530 34 H 4.034932 3.299853 3.917332 11.068468 2.192961 35 H 2.782155 5.277335 7.149377 9.292575 2.821639 36 H 4.055077 5.497627 6.954240 11.043921 2.762719 37 H 3.255055 6.380696 7.965401 10.132143 3.498323 38 H 3.769592 1.929056 4.057150 9.677405 1.932008 39 H 5.258209 3.564524 4.956432 11.492170 2.703829 40 H 7.575517 6.043430 5.725225 15.040092 4.727884 41 H 7.566500 5.313061 5.835531 13.962476 4.710959 42 H 6.385515 3.225927 2.150442 12.848333 3.997229 43 H 3.356522 7.315581 8.669444 7.745191 5.823516 44 H 7.091491 2.102305 2.148093 11.856026 4.950859 45 H 4.102937 8.278307 9.914140 5.632489 7.118250 46 H 2.440840 5.731334 7.891516 5.654987 4.800032 47 H 5.840502 9.667156 11.452945 3.488471 8.900264 48 H 4.838905 7.619926 9.775714 3.493137 7.203182 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834278 4.483823 17 C 3.561995 3.640716 1.396149 3.620051 4.910187 18 C 3.670694 4.427411 5.898386 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820565 20 C 4.736071 4.805316 2.440510 4.677360 6.162065 21 C 4.891699 2.531991 3.598992 6.106010 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067112 5.086686 2.796763 5.183715 6.521457 24 C 4.933953 5.543759 7.031996 5.322559 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164375 6.685268 8.328179 6.595612 4.727016 27 C 5.209637 5.785358 7.039577 5.365055 4.114400 28 C 7.353954 7.809134 9.428935 7.668564 5.973146 29 C 6.571073 7.051334 8.307922 6.635105 5.499453 30 C 7.534305 7.974351 9.425680 7.691132 6.301629 31 C 8.908446 9.295364 10.723863 8.996559 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230137 3.107018 35 H 2.161937 4.171015 3.544627 1.090888 2.736750 36 H 2.170837 4.236393 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619022 5.714860 3.426162 5.380442 7.020256 42 H 5.078944 2.872484 3.903502 6.380761 5.604760 43 H 4.946234 5.441169 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010261 7.272322 6.979277 45 H 6.352382 6.867413 8.598839 6.902573 4.858211 46 H 4.552323 5.179598 6.189215 4.603463 3.702331 47 H 8.295288 8.715243 10.415144 8.644078 6.871674 48 H 7.033792 7.480631 8.555443 6.964829 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720220 4.288951 6.806562 4.478977 4.968642 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786317 1.469629 9.254917 9.154904 25 C 4.861516 4.328649 7.237747 5.529103 5.053337 26 C 9.117622 9.145222 2.510049 10.482709 10.510233 27 C 8.097914 7.561341 2.478921 9.399752 8.933399 28 C 10.310573 10.136683 3.778513 11.668279 11.514815 29 C 9.417327 8.728031 3.758380 10.702001 10.089638 30 C 10.450988 9.955824 4.270741 11.773991 11.330045 31 C 11.795444 11.172363 5.699778 13.103939 12.536800 32 H 2.737324 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891723 4.130452 4.755225 4.170795 5.125250 35 H 4.566250 3.837880 4.079912 5.586693 4.992767 36 H 3.377547 2.988432 5.339509 4.157674 3.834867 37 H 4.549278 4.619435 4.296256 5.509135 5.565854 38 H 4.019690 2.911170 4.912678 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644274 4.777226 7.078292 4.330014 5.335729 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749552 4.879501 7.945257 6.311826 5.509610 45 H 9.243676 9.539405 2.743478 10.610968 10.878284 46 H 7.330823 6.597806 2.663345 8.588027 7.958774 47 H 11.244282 11.168498 4.655468 12.610668 12.545282 48 H 9.755252 8.808430 4.626447 10.985231 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029962 8.838847 0.000000 24 C 7.794537 2.538645 9.791054 0.000000 25 C 2.086570 7.652998 5.590019 7.924483 0.000000 26 C 8.852635 3.030027 11.093490 1.402127 9.055854 27 C 7.936033 3.772586 9.744813 1.401826 7.709435 28 C 9.883997 4.412454 12.195322 2.423649 9.872914 29 C 9.069320 4.954924 10.977507 2.423791 8.649455 30 C 9.987138 5.218167 12.148552 2.801346 9.692496 31 C 11.210927 6.623673 13.417955 4.230402 10.765320 32 H 4.929357 4.213961 4.829996 5.685374 6.023660 33 H 3.208294 3.810973 6.127739 4.619756 3.868348 34 H 2.646651 4.575539 5.115137 6.014861 4.133100 35 H 6.382243 4.856901 5.738621 4.878539 6.504965 36 H 6.127434 5.779511 4.325406 6.384901 6.556326 37 H 6.989404 4.637623 5.936476 5.353092 7.577071 38 H 3.679609 5.651650 5.129467 5.596206 3.147044 39 H 4.684175 7.266563 3.374083 7.406547 4.284262 40 H 4.983929 8.500546 2.161516 9.970623 6.271237 41 H 5.760230 9.423686 2.143443 9.829093 5.527622 42 H 1.081255 6.924632 5.119666 8.182867 3.146343 43 H 7.595600 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474922 6.178974 8.491062 1.081304 45 H 9.020345 2.734648 11.339598 2.163448 9.450623 46 H 7.315603 4.032619 8.835649 2.144818 6.981946 47 H 10.746645 5.075065 13.187785 3.407519 10.795575 48 H 9.384222 5.896527 11.128782 3.407725 8.735338 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133307 8.072622 7.511675 8.386584 33 H 5.709777 4.911557 6.804974 6.148348 6.998988 34 H 7.048176 6.464151 8.264037 7.770544 8.588508 35 H 6.211553 4.667537 7.149904 5.852178 7.001060 36 H 7.676286 6.349147 8.732410 7.586822 8.698699 37 H 6.506689 5.546907 7.603062 6.796107 7.734586 38 H 6.924820 5.236885 7.774034 6.310381 7.511400 39 H 8.794847 7.002196 9.678302 8.076352 9.363719 40 H 11.139583 10.224111 12.374201 11.553801 12.569800 41 H 11.209325 9.477707 12.141182 10.556061 11.849048 42 H 9.172748 8.486668 10.285291 9.676586 10.519783 43 H 2.924135 4.318465 4.259328 5.319252 5.300016 44 H 9.621321 8.125489 10.326264 8.943060 10.019321 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314889 3.267286 0.000000 34 H 9.949092 2.606439 1.780764 0.000000 35 H 8.242557 3.058884 4.237518 4.730085 0.000000 36 H 9.976725 2.501384 4.709217 4.529979 1.776824 37 H 9.043367 2.479274 4.850792 4.872646 1.774743 38 H 8.676866 4.031684 2.579977 3.457966 3.467099 39 H 10.511520 4.295907 4.523059 4.587543 3.519185 40 H 13.926518 4.492674 6.144101 4.649958 6.461708 41 H 12.992839 5.783567 6.598872 6.127114 5.550929 42 H 11.790333 4.886866 3.595791 2.547121 6.814284 43 H 6.634986 5.148146 4.651363 5.356386 5.914035 44 H 10.994502 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839933 5.913900 7.067277 6.678359 46 H 4.599323 5.561076 4.424004 5.957805 3.807824 47 H 2.672070 8.952574 7.694242 9.104405 8.170281 48 H 2.674057 8.040051 6.640316 8.296629 6.069027 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126646 4.676647 2.427350 0.000000 40 H 4.968826 6.162081 6.053184 4.949699 0.000000 41 H 4.497181 6.266447 4.782464 2.502806 4.297323 42 H 6.391011 7.161936 4.508360 5.347400 4.613574 43 H 6.816736 5.600449 6.645075 8.327410 9.339357 44 H 7.239610 8.323976 3.672051 4.670916 7.088256 45 H 7.989377 6.720050 7.451829 9.301081 11.178763 46 H 5.514453 4.931983 4.326733 5.982560 9.464901 47 H 9.719769 8.518016 8.804441 10.736530 13.278713 48 H 7.830863 7.208518 6.397959 8.050639 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794836 4.163030 9.281445 0.000000 45 H 11.648707 9.217516 2.264314 10.098780 0.000000 46 H 8.457013 7.930480 4.785617 7.373340 4.294283 47 H 13.193132 11.100821 4.711445 11.255858 2.455789 48 H 10.499106 10.081532 6.340754 8.909032 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981493832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000001405 -0.000001018 2 9 0.000000134 -0.000001159 -0.000000302 3 9 -0.000000084 0.000000350 -0.000000132 4 8 -0.000000053 0.000000556 0.000000212 5 7 -0.000000232 -0.000000521 0.000001470 6 7 -0.000000007 -0.000000037 -0.000000560 7 7 -0.000000211 0.000000120 0.000001567 8 7 -0.000000170 -0.000000724 0.000002252 9 7 -0.000000260 0.000001348 0.000000120 10 6 -0.000000022 -0.000000098 0.000000099 11 6 0.000000074 -0.000000110 -0.000000725 12 6 0.000000047 -0.000000664 0.000000513 13 6 -0.000000045 0.000000093 -0.000000228 14 6 0.000000110 0.000000399 -0.000001330 15 6 0.000000261 -0.000000473 -0.000000693 16 6 0.000000068 -0.000000500 -0.000000128 17 6 -0.000000049 0.000000767 0.000000191 18 6 -0.000000028 -0.000000487 -0.000000713 19 6 0.000000047 -0.000000418 -0.000000207 20 6 -0.000000157 0.000000847 0.000000100 21 6 0.000000041 -0.000000965 0.000001650 22 6 0.000000241 -0.000001150 -0.000000687 23 6 0.000000088 0.000000307 -0.000000136 24 6 0.000000154 -0.000000056 -0.000000425 25 6 -0.000000241 0.000000198 0.000002269 26 6 0.000000202 -0.000000353 -0.000000570 27 6 -0.000000082 0.000000689 -0.000000387 28 6 -0.000000077 -0.000000059 -0.000000340 29 6 -0.000000068 0.000001014 -0.000000101 30 6 -0.000000036 0.000000719 -0.000000251 31 6 0.000000002 0.000001133 -0.000000116 32 1 0.000000237 -0.000000643 -0.000000943 33 1 0.000000030 -0.000000639 0.000000654 34 1 0.000000065 -0.000001179 0.000000365 35 1 -0.000000002 0.000000902 -0.000001066 36 1 0.000000077 0.000000645 -0.000001288 37 1 0.000000143 0.000000310 -0.000001824 38 1 -0.000000164 0.000000712 0.000000781 39 1 -0.000000156 0.000001202 0.000000258 40 1 0.000000135 -0.000000883 -0.000000346 41 1 -0.000000176 0.000001389 0.000000176 42 1 0.000000006 -0.000001389 0.000001449 43 1 0.000000286 -0.000001561 -0.000000855 44 1 -0.000000330 0.000000466 0.000002635 45 1 0.000000180 -0.000000934 -0.000000756 46 1 -0.000000076 0.000000922 -0.000000192 47 1 0.000000097 -0.000000284 -0.000000486 48 1 -0.000000199 0.000001600 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000042 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= -3.27D-11 DEPred=-1.88D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00123 0.00213 0.00296 0.00361 0.00553 Eigenvalues --- 0.00631 0.00970 0.01234 0.01434 0.01509 Eigenvalues --- 0.01803 0.01895 0.02007 0.02062 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02197 0.02209 0.02213 0.02238 0.02247 Eigenvalues --- 0.02249 0.02271 0.02279 0.02295 0.02453 Eigenvalues --- 0.02468 0.02520 0.02620 0.02899 0.03931 Eigenvalues --- 0.04884 0.04930 0.05418 0.05557 0.05633 Eigenvalues --- 0.05708 0.05854 0.06097 0.06571 0.06608 Eigenvalues --- 0.07027 0.08216 0.08390 0.09305 0.12671 Eigenvalues --- 0.14680 0.15313 0.15339 0.15979 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16049 0.16102 0.16197 0.17027 0.17150 Eigenvalues --- 0.17881 0.18949 0.20255 0.22057 0.22250 Eigenvalues --- 0.22719 0.23091 0.23264 0.23958 0.24181 Eigenvalues --- 0.24446 0.24704 0.24845 0.25003 0.25049 Eigenvalues --- 0.25150 0.25667 0.25862 0.26765 0.27164 Eigenvalues --- 0.28143 0.28899 0.29632 0.31045 0.31775 Eigenvalues --- 0.32499 0.33247 0.33725 0.34458 0.34508 Eigenvalues --- 0.34537 0.34623 0.34790 0.35231 0.35369 Eigenvalues --- 0.35403 0.35429 0.35459 0.35501 0.35543 Eigenvalues --- 0.35621 0.35641 0.35830 0.35978 0.36073 Eigenvalues --- 0.36231 0.41330 0.41883 0.42501 0.43002 Eigenvalues --- 0.43174 0.44925 0.45160 0.45663 0.46451 Eigenvalues --- 0.46738 0.46977 0.47585 0.47662 0.47772 Eigenvalues --- 0.48840 0.49317 0.49822 0.50697 0.52424 Eigenvalues --- 0.53618 0.54366 0.56054 0.56913 0.61674 Eigenvalues --- 0.64114 0.68456 1.26617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.73091039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52811 0.47189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 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0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D101 -3.13595 0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 0.00000 -0.00000 0.01397 D103 0.00488 0.00000 -0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 -0.00000 0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000018 0.000004 NO Predicted change in Energy=-1.311844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721249 2.571821 2 9 0 -3.563305 -1.081509 1.750256 3 9 0 -7.003146 -1.086614 -1.416461 4 8 0 -0.861109 0.263017 -1.266417 5 7 0 -2.108794 2.032588 0.713273 6 7 0 1.543381 -1.030780 0.240099 7 7 0 -1.804680 2.730437 -0.400525 8 7 0 -3.487975 3.731863 0.714506 9 7 0 8.626446 0.976602 -1.667284 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573940 0.260457 12 6 0 -1.411877 0.799742 1.011145 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801919 -2.522861 -0.936001 15 6 0 0.473208 -1.397042 0.874662 16 6 0 -3.961895 -0.872440 0.475505 17 6 0 -3.506023 -0.265227 -1.770079 18 6 0 2.642918 -0.977242 1.065332 19 6 0 -5.298926 -1.091091 0.190665 20 6 0 -4.839356 -0.472336 -2.107390 21 6 0 -3.115110 2.640400 1.360357 22 6 0 2.394473 -1.319062 2.371414 23 6 0 -5.715841 -0.882088 -1.115287 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661452 3.737621 -0.355474 26 6 0 5.118843 -0.609047 1.251260 27 6 0 3.995109 -0.122724 -0.828455 28 6 0 6.325094 -0.212466 0.699464 29 6 0 5.196988 0.275480 -1.390851 30 6 0 6.371538 0.234044 -0.628602 31 6 0 7.614825 0.643478 -1.202018 32 1 0 -1.536541 -2.017188 1.023376 33 1 0 -0.351220 1.024853 1.150457 34 1 0 -1.821701 0.405573 1.941216 35 1 0 -0.139622 -2.106761 -1.696434 36 1 0 -1.790437 -2.680087 -1.375171 37 1 0 -0.406717 -3.491404 -0.618874 38 1 0 -1.041925 1.220493 -1.327634 39 1 0 -2.795739 0.047131 -2.527376 40 1 0 -5.987950 -1.412739 0.962336 41 1 0 -5.199575 -0.321582 -3.118697 42 1 0 -3.531534 2.262174 2.283747 43 1 0 3.077078 -1.351392 3.208469 44 1 0 -2.680766 4.500106 -1.121936 45 1 0 5.103974 -0.961165 2.277609 46 1 0 3.079662 -0.093586 -1.408898 47 1 0 7.235628 -0.248677 1.288008 48 1 0 5.233723 0.620567 -2.418739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608801 4.267310 6.290360 0.000000 5 N 5.067104 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705769 3.118505 4.790250 7 N 5.927953 4.716943 6.528862 2.779975 1.349082 8 N 7.147252 4.924124 6.333653 4.780939 2.188533 9 N 9.349039 12.825966 15.767178 9.522793 11.046607 10 C 3.857077 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635759 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947522 3.769020 6.059552 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131822 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178965 6.584044 25 C 7.067915 5.335865 6.576416 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546680 7.714039 27 C 4.969550 8.043546 11.056059 4.891161 6.654316 28 C 6.078417 9.981975 13.523433 7.465406 8.727595 29 C 6.287439 9.404823 12.275961 6.059388 7.803154 30 C 6.763993 10.300036 13.462801 7.260773 8.772195 31 C 8.189153 11.689401 14.721558 8.484713 10.007334 32 H 2.771179 2.347684 6.058262 3.301317 4.101746 33 H 3.279884 3.887673 7.436093 2.584891 2.072613 34 H 3.390622 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932786 5.450981 3.088258 5.164519 37 H 3.825540 4.624329 7.066260 3.836856 5.931793 38 H 5.200373 4.596736 6.392713 0.976322 2.441927 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849639 3.386124 6.079310 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175778 6.676121 44 H 8.004252 6.338989 7.069734 4.613562 3.127905 45 H 4.436945 8.684141 12.658762 7.045634 7.964529 46 H 4.894650 7.421944 10.131592 3.959436 5.995356 47 H 6.780631 10.840859 14.517540 8.505532 9.636011 48 H 7.110597 9.882574 12.395966 6.213104 8.106531 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653122 12.650042 0.000000 10 C 3.219778 2.971847 4.484030 10.357996 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391015 1.545683 13 C 4.661747 3.413566 4.376848 11.802353 1.533383 14 C 3.018269 5.374886 7.004329 10.083406 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634796 12.902590 2.575382 17 C 5.488476 3.707324 4.706402 12.196291 2.545599 18 C 1.375811 5.973001 7.738643 6.862019 4.427778 19 C 6.842751 5.211845 5.178304 14.200116 3.864622 20 C 6.823628 4.730793 5.240670 13.550680 3.840644 21 C 6.036066 2.196824 1.321908 12.239239 3.590379 22 C 2.313000 6.458713 7.928454 7.772943 4.804338 23 C 7.386168 5.372001 5.440595 14.472754 4.330026 24 C 2.450739 6.681801 8.582098 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694473 4.115734 26 C 3.739551 7.862298 9.654477 4.830679 6.822998 27 C 2.824419 6.477747 8.557752 4.833366 5.586918 28 C 4.872929 8.715726 10.576118 3.508789 7.918819 29 C 4.208938 7.485380 9.581633 3.511291 6.877999 30 C 5.066115 8.551873 10.547448 2.591305 7.948109 31 C 6.461059 9.681161 11.682609 1.162248 9.264826 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940050 2.725272 4.166196 9.409595 2.157530 34 H 4.034933 3.299853 3.917332 11.068474 2.192961 35 H 2.782156 5.277336 7.149379 9.292574 2.821640 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255056 6.380696 7.965403 10.132141 3.498323 38 H 3.769592 1.929056 4.057151 9.677408 1.932008 39 H 5.258210 3.564523 4.956434 11.492170 2.703829 40 H 7.575518 6.043430 5.725227 15.040094 4.727884 41 H 7.566501 5.313059 5.835532 13.962476 4.710960 42 H 6.385515 3.225927 2.150441 12.848339 3.997231 43 H 3.356522 7.315581 8.669443 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856033 4.950860 45 H 4.102940 8.278275 9.914100 5.632488 7.118241 46 H 2.440836 5.731380 7.891562 5.654987 4.800048 47 H 5.840503 9.667132 11.452915 3.488472 8.900257 48 H 4.838903 7.619965 9.775756 3.493138 7.203193 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543760 7.031997 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685256 8.328176 6.595622 4.727017 27 C 5.209636 5.785376 7.039583 5.365045 4.114399 28 C 7.353956 7.809125 9.428932 7.668571 5.973146 29 C 6.571071 7.051350 8.307928 6.635095 5.499452 30 C 7.534305 7.974355 9.425681 7.691132 6.301630 31 C 8.908446 9.295368 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867390 8.598833 6.902591 4.858214 46 H 4.552320 5.179630 6.189226 4.603442 3.702330 47 H 8.295290 8.715227 10.415139 8.644090 6.871675 48 H 7.033790 7.480656 8.555451 6.964813 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806561 4.478979 4.968644 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786318 1.469629 9.254918 9.154905 25 C 4.861517 4.328649 7.237746 5.529104 5.053338 26 C 9.117619 9.145219 2.510049 10.482707 10.510231 27 C 8.097920 7.561346 2.478921 9.399757 8.933403 28 C 10.310571 10.136680 3.778513 11.668277 11.514813 29 C 9.417332 8.728035 3.758380 10.702005 10.089642 30 C 10.450990 9.955825 4.270742 11.773992 11.330046 31 C 11.795446 11.172364 5.699779 13.103941 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130450 4.755226 4.170794 5.125249 35 H 4.566250 3.837880 4.079913 5.586693 4.992768 36 H 3.377546 2.988433 5.339510 4.157673 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777229 7.078291 4.330017 5.335732 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879502 7.945256 6.311827 5.509610 45 H 9.243670 9.539401 2.743479 10.610963 10.878281 46 H 7.330833 6.597815 2.663345 8.588035 7.958781 47 H 11.244277 11.168494 4.655468 12.610665 12.545278 48 H 9.755261 8.808437 4.626447 10.985238 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029964 8.838848 0.000000 24 C 7.794537 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590020 7.924483 0.000000 26 C 8.852616 3.030026 11.093488 1.402127 9.055833 27 C 7.936056 3.772588 9.744817 1.401826 7.709461 28 C 9.883981 4.412454 12.195320 2.423649 9.872897 29 C 9.069343 4.954926 10.977511 2.423791 8.649480 30 C 9.987142 5.218168 12.148553 2.801346 9.692500 31 C 11.210931 6.623674 13.417956 4.230402 10.765325 32 H 4.929358 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810971 6.127738 4.619757 3.868348 34 H 2.646651 4.575539 5.115135 6.014863 4.133100 35 H 6.382244 4.856902 5.738621 4.878540 6.504967 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596206 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284263 40 H 4.983931 8.500547 2.161516 9.970624 6.271238 41 H 5.760231 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119670 8.182867 3.146343 43 H 7.595599 1.080581 9.809717 2.947932 8.457569 44 H 3.131922 8.474920 6.178974 8.491062 1.081304 45 H 9.020309 2.734646 11.339595 2.163448 9.450585 46 H 7.315645 4.032621 8.835656 2.144818 6.981994 47 H 10.746618 5.075064 13.187782 3.407519 10.795546 48 H 9.384259 5.896529 11.128788 3.407726 8.735381 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709762 4.911578 6.804963 6.148367 6.998993 34 H 7.048166 6.464167 8.264030 7.770559 8.588512 35 H 6.211563 4.667525 7.149912 5.852168 7.001060 36 H 7.676295 6.349138 8.732417 7.586813 8.698699 37 H 6.506705 5.546892 7.603074 6.796093 7.734585 38 H 6.924809 5.236900 7.774025 6.310395 7.511402 39 H 8.794844 7.002200 9.678299 8.076356 9.363719 40 H 11.139581 10.224116 12.374200 11.553805 12.569802 41 H 11.209323 9.477709 12.141180 10.556063 11.849048 42 H 9.172729 8.486689 10.285276 9.676607 10.519787 43 H 2.924133 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125515 10.326246 8.943086 10.019325 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314894 3.267284 0.000000 34 H 9.949098 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501385 4.709217 4.529978 1.776824 37 H 9.043365 2.479274 4.850793 4.872645 1.774743 38 H 8.676869 4.031684 2.579978 3.457966 3.467100 39 H 10.511520 4.295908 4.523059 4.587542 3.519186 40 H 13.926520 4.492675 6.144100 4.649957 6.461708 41 H 12.992839 5.783569 6.598872 6.127113 5.550930 42 H 11.790337 4.886868 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651363 5.356388 5.914036 44 H 10.994507 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839936 5.913872 7.067256 6.678377 46 H 4.599323 5.561073 4.424043 5.957833 3.807800 47 H 2.672071 8.952576 7.694223 9.104391 8.170293 48 H 2.674057 8.040048 6.640346 8.296652 6.069010 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391013 7.161938 4.508362 5.347402 4.613578 43 H 6.816736 5.600450 6.645074 8.327410 9.339358 44 H 7.239612 8.323978 3.672052 4.670916 7.088257 45 H 7.989393 6.720078 7.451811 9.301076 11.178759 46 H 5.514434 4.931952 4.326764 5.982568 9.464909 47 H 9.719781 8.518035 8.804427 10.736526 13.278710 48 H 7.830848 7.208494 6.397982 8.050645 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794836 4.163030 9.281444 0.000000 45 H 11.648705 9.217481 2.264308 10.098741 0.000000 46 H 8.457018 7.930519 4.785621 7.373390 4.294283 47 H 13.193129 11.100795 4.711443 11.255827 2.455788 48 H 10.499110 10.081566 6.340758 8.909078 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979120830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2482 2094. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000246 -0.000001340 -0.000000929 2 9 0.000000159 -0.000001158 -0.000000333 3 9 -0.000000020 0.000000361 -0.000000121 4 8 -0.000000103 0.000000639 0.000000229 5 7 -0.000000063 -0.000000520 0.000001236 6 7 0.000000157 -0.000000030 -0.000000619 7 7 -0.000000200 0.000000123 0.000001698 8 7 -0.000000206 -0.000000524 0.000002292 9 7 -0.000000164 0.000001390 0.000000075 10 6 0.000000003 -0.000000006 0.000000043 11 6 0.000000083 -0.000000190 -0.000000765 12 6 -0.000000015 -0.000000610 0.000000569 13 6 -0.000000004 0.000000076 -0.000000031 14 6 0.000000094 0.000000444 -0.000001287 15 6 0.000000089 -0.000000501 -0.000000683 16 6 0.000000048 -0.000000503 -0.000000163 17 6 -0.000000089 0.000000755 0.000000114 18 6 0.000000121 -0.000000436 -0.000000613 19 6 0.000000090 -0.000000410 -0.000000218 20 6 -0.000000118 0.000000854 0.000000086 21 6 -0.000000033 -0.000000994 0.000001681 22 6 0.000000231 -0.000001156 -0.000000845 23 6 -0.000000023 0.000000273 -0.000000109 24 6 0.000000055 -0.000000052 -0.000000485 25 6 -0.000000218 -0.000000016 0.000002190 26 6 0.000000006 -0.000000420 -0.000000591 27 6 -0.000000084 0.000000650 -0.000000182 28 6 0.000000032 -0.000000098 -0.000000252 29 6 -0.000000268 0.000001050 -0.000000184 30 6 -0.000000114 0.000000688 -0.000000190 31 6 0.000000121 0.000001156 -0.000000155 32 1 0.000000172 -0.000000654 -0.000000947 33 1 0.000000007 -0.000000656 0.000000633 34 1 0.000000090 -0.000001178 0.000000379 35 1 0.000000016 0.000000908 -0.000001081 36 1 0.000000067 0.000000641 -0.000001293 37 1 0.000000157 0.000000307 -0.000001814 38 1 -0.000000143 0.000000647 0.000000779 39 1 -0.000000151 0.000001203 0.000000244 40 1 0.000000132 -0.000000873 -0.000000364 41 1 -0.000000171 0.000001387 0.000000182 42 1 -0.000000013 -0.000001446 0.000001500 43 1 0.000000245 -0.000001570 -0.000000884 44 1 -0.000000333 0.000000458 0.000002650 45 1 0.000000202 -0.000000964 -0.000000798 46 1 -0.000000064 0.000000958 -0.000000176 47 1 0.000000139 -0.000000306 -0.000000514 48 1 -0.000000163 0.000001642 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000729 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 0.000000034 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= -2.05D-11 DEPred=-1.31D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00132 0.00271 0.00302 0.00364 0.00540 Eigenvalues --- 0.00615 0.00973 0.01223 0.01441 0.01502 Eigenvalues --- 0.01802 0.01893 0.01999 0.02062 0.02074 Eigenvalues --- 0.02136 0.02144 0.02173 0.02174 0.02183 Eigenvalues --- 0.02195 0.02208 0.02213 0.02236 0.02241 Eigenvalues --- 0.02249 0.02270 0.02278 0.02295 0.02453 Eigenvalues --- 0.02470 0.02518 0.02632 0.02898 0.03928 Eigenvalues --- 0.04856 0.04922 0.05419 0.05554 0.05631 Eigenvalues --- 0.05708 0.05857 0.06065 0.06569 0.06586 Eigenvalues --- 0.07024 0.08159 0.08386 0.09303 0.12615 Eigenvalues --- 0.14583 0.15150 0.15319 0.15974 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16050 0.16097 0.16196 0.17022 0.17151 Eigenvalues --- 0.17770 0.18929 0.20406 0.22056 0.22255 Eigenvalues --- 0.22707 0.23065 0.23230 0.23913 0.24172 Eigenvalues --- 0.24381 0.24700 0.24852 0.25009 0.25046 Eigenvalues --- 0.25151 0.25673 0.25856 0.26732 0.27155 Eigenvalues --- 0.28084 0.28894 0.29632 0.30941 0.31801 Eigenvalues --- 0.32428 0.33226 0.33748 0.34457 0.34506 Eigenvalues --- 0.34536 0.34620 0.34789 0.35243 0.35339 Eigenvalues --- 0.35403 0.35431 0.35440 0.35495 0.35546 Eigenvalues --- 0.35619 0.35629 0.35829 0.35991 0.36052 Eigenvalues --- 0.36254 0.41338 0.41978 0.42479 0.42941 Eigenvalues --- 0.43104 0.44897 0.45021 0.45659 0.46462 Eigenvalues --- 0.46754 0.46996 0.47578 0.47663 0.47773 Eigenvalues --- 0.48863 0.49251 0.49788 0.50713 0.52287 Eigenvalues --- 0.53567 0.54264 0.55872 0.56871 0.61620 Eigenvalues --- 0.64087 0.68163 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.85026891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31743356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 -0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 -0.00000 0.00000 -0.00000 -0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00001 0.00001 -3.12838 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.174921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721238 2.571829 2 9 0 -3.563304 -1.081497 1.750261 3 9 0 -7.003144 -1.086623 -1.416457 4 8 0 -0.861108 0.263010 -1.266420 5 7 0 -2.108792 2.032591 0.713261 6 7 0 1.543380 -1.030781 0.240103 7 7 0 -1.804677 2.730435 -0.400540 8 7 0 -3.487975 3.731864 0.714483 9 7 0 8.626442 0.976613 -1.667281 10 6 0 -1.548771 -0.219159 -0.143082 11 6 0 -0.888389 -1.573939 0.260464 12 6 0 -1.411876 0.799747 1.011140 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801920 -2.522866 -0.935989 15 6 0 0.473208 -1.397039 0.874669 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506022 -0.265238 -1.770078 18 6 0 2.642918 -0.977242 1.065335 19 6 0 -5.298925 -1.091089 0.190670 20 6 0 -4.839355 -0.472349 -2.107389 21 6 0 -3.115111 2.640406 1.360340 22 6 0 2.394474 -1.319055 2.371419 23 6 0 -5.715840 -0.882095 -1.115284 24 6 0 3.936046 -0.568145 0.499413 25 6 0 -2.661451 3.737618 -0.355496 26 6 0 5.118853 -0.609105 1.251242 27 6 0 3.995097 -0.122667 -0.828434 28 6 0 6.325103 -0.212521 0.699447 29 6 0 5.196976 0.275541 -1.390829 30 6 0 6.371535 0.234050 -0.628599 31 6 0 7.614822 0.643487 -1.202015 32 1 0 -1.536542 -2.017183 1.023385 33 1 0 -0.351218 1.024858 1.150450 34 1 0 -1.821698 0.405583 1.941213 35 1 0 -0.139623 -2.106770 -1.696424 36 1 0 -1.790438 -2.680094 -1.375158 37 1 0 -0.406718 -3.491408 -0.618857 38 1 0 -1.041923 1.220486 -1.327641 39 1 0 -2.795738 0.047116 -2.527377 40 1 0 -5.987950 -1.412732 0.962343 41 1 0 -5.199574 -0.321602 -3.118697 42 1 0 -3.531535 2.262183 2.283731 43 1 0 3.077078 -1.351377 3.208475 44 1 0 -2.680765 4.500098 -1.121963 45 1 0 5.103992 -0.961275 2.277573 46 1 0 3.079642 -0.093486 -1.408863 47 1 0 7.235646 -0.248777 1.287975 48 1 0 5.233702 0.620674 -2.418702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067105 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705768 3.118504 4.790249 7 N 5.927954 4.716941 6.528865 2.779974 1.349082 8 N 7.147254 4.924120 6.333651 4.780937 2.188533 9 N 9.349038 12.825963 15.767176 9.522790 11.046597 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834249 12 C 3.665049 2.951952 6.380745 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383481 2.806028 5.017981 15 C 1.748712 4.142422 7.825692 3.020003 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453940 17 C 6.246783 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635760 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947524 3.769015 6.059550 4.199096 1.341949 22 C 1.711967 5.994780 10.134952 5.131823 5.853411 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117790 5.178964 6.584043 25 C 7.067916 5.335862 6.576415 4.017950 2.086813 26 C 4.704571 8.709307 12.421251 6.546689 7.714067 27 C 4.969548 8.043535 11.056053 4.891146 6.654278 28 C 6.078417 9.981980 13.523435 7.465413 8.727617 29 C 6.287437 9.404813 12.275955 6.059374 7.803118 30 C 6.763992 10.300033 13.462799 7.260770 8.772188 31 C 8.189152 11.689398 14.721556 8.484710 10.007325 32 H 2.771180 2.347684 6.058259 3.301317 4.101746 33 H 3.279886 3.887673 7.436093 2.584890 2.072613 34 H 3.390622 2.298056 6.352009 3.351413 2.058506 35 H 4.375479 4.965121 6.944567 2.514220 5.178660 36 H 4.786862 3.932788 5.450979 3.088258 5.164518 37 H 3.825539 4.624330 7.066258 3.836856 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849640 3.386118 6.079306 4.871493 2.131499 43 H 2.447902 6.803962 11.093736 6.175778 6.676120 44 H 8.004254 6.338986 7.069734 4.613560 3.127904 45 H 4.436944 8.684155 12.658765 7.045650 7.964582 46 H 4.894648 7.421925 10.131582 3.959405 5.995286 47 H 6.780631 10.840870 14.517544 8.505544 9.636050 48 H 7.110596 9.882558 12.395958 6.213082 8.106474 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605098 10.653111 12.650032 0.000000 10 C 3.219777 2.971847 4.484029 10.357993 0.000000 11 C 2.491774 4.450185 5.925836 10.037606 1.560251 12 C 3.560740 2.423776 3.604928 10.391008 1.545683 13 C 4.661746 3.413566 4.376845 11.802350 1.533383 14 C 3.018268 5.374886 7.004327 10.083410 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512580 4.289724 4.634792 12.902587 2.575382 17 C 5.488474 3.707326 4.706399 12.196289 2.545598 18 C 1.375811 5.973002 7.738645 6.862019 4.427778 19 C 6.842750 5.211846 5.178300 14.200114 3.864622 20 C 6.823626 4.730796 5.240668 13.550678 3.840644 21 C 6.036065 2.196825 1.321908 12.239230 3.590377 22 C 2.313000 6.458714 7.928457 7.772941 4.804339 23 C 7.386167 5.372004 5.440592 14.472752 4.330026 24 C 2.450739 6.681799 8.582099 5.392648 5.533336 25 C 6.385372 1.323068 1.352047 11.694462 4.115733 26 C 3.739548 7.862327 9.654513 4.830679 6.823006 27 C 2.824422 6.477705 8.557709 4.833367 5.586904 28 C 4.872927 8.715749 10.576148 3.508789 7.918826 29 C 4.208940 7.485340 9.581591 3.511292 6.877987 30 C 5.066115 8.551865 10.547442 2.591305 7.948106 31 C 6.461059 9.681151 11.682601 1.162248 9.264823 32 H 3.327528 4.963802 6.079067 10.931091 2.143289 33 H 2.940049 2.725271 4.166197 9.409586 2.157530 34 H 4.034932 3.299853 3.917332 11.068466 2.192961 35 H 2.782155 5.277336 7.149377 9.292577 2.821639 36 H 4.055076 5.497628 6.954240 11.043923 2.762719 37 H 3.255055 6.380696 7.965401 10.132146 3.498323 38 H 3.769592 1.929055 4.057149 9.677403 1.932008 39 H 5.258208 3.564525 4.956432 11.492168 2.703829 40 H 7.575517 6.043430 5.725223 15.040091 4.727884 41 H 7.566499 5.313062 5.835531 13.962474 4.710959 42 H 6.385515 3.225927 2.150442 12.848330 3.997228 43 H 3.356522 7.315580 8.669444 7.745190 5.823516 44 H 7.091491 2.102305 2.148093 11.856021 4.950859 45 H 4.102935 8.278329 9.914167 5.632489 7.118256 46 H 2.440842 5.731301 7.891483 5.654988 4.800021 47 H 5.840501 9.667173 11.452967 3.488472 8.900269 48 H 4.838907 7.619899 9.775685 3.493138 7.203174 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834278 4.483823 17 C 3.561995 3.640717 1.396149 3.620050 4.910187 18 C 3.670693 4.427412 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852051 5.820565 20 C 4.736070 4.805316 2.440510 4.677358 6.162065 21 C 4.891699 2.531991 3.598991 6.106010 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183714 6.521457 24 C 4.933953 5.543758 7.031996 5.322559 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164374 6.685277 8.328182 6.595605 4.727015 27 C 5.209638 5.785347 7.039573 5.365063 4.114400 28 C 7.353953 7.809141 9.428937 7.668559 5.973145 29 C 6.571074 7.051323 8.307918 6.635112 5.499453 30 C 7.534305 7.974349 9.425679 7.691133 6.301629 31 C 8.908447 9.295362 10.723862 8.996561 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108505 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230137 3.107018 35 H 2.161937 4.171015 3.544626 1.090888 2.736749 36 H 2.170837 4.236393 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619021 5.714861 3.426162 5.380441 7.020256 42 H 5.078943 2.872484 3.903501 6.380760 5.604760 43 H 4.946234 5.441169 7.184537 5.796170 3.496981 44 H 6.482101 4.455649 5.010260 7.272322 6.979277 45 H 6.352379 6.867429 8.598844 6.902561 4.858209 46 H 4.552325 5.179576 6.189207 4.603479 3.702332 47 H 8.295286 8.715255 10.415148 8.644071 6.871673 48 H 7.033794 7.480614 8.555436 6.964841 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720219 4.288950 6.806562 4.478976 4.968642 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903836 7.786316 1.469629 9.254916 9.154903 25 C 4.861515 4.328649 7.237747 5.529103 5.053337 26 C 9.117625 9.145223 2.510048 10.482711 10.510234 27 C 8.097910 7.561337 2.478921 9.399748 8.933395 28 C 10.310575 10.136684 3.778513 11.668280 11.514815 29 C 9.417323 8.728026 3.758380 10.701997 10.089635 30 C 10.450988 9.955823 4.270741 11.773990 11.330043 31 C 11.795444 11.172362 5.699778 13.103938 12.536799 32 H 2.737324 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602846 5.466097 5.744433 34 H 2.891723 4.130452 4.755225 4.170795 5.125251 35 H 4.566250 3.837879 4.079911 5.586693 4.992766 36 H 3.377547 2.988432 5.339509 4.157673 3.834866 37 H 4.549278 4.619434 4.296255 5.509134 5.565853 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644272 4.777225 7.078293 4.330012 5.335728 43 H 7.566084 8.324836 2.218450 8.906869 9.576065 44 H 5.749551 4.879501 7.945257 6.311825 5.509610 45 H 9.243681 9.539408 2.743477 10.610971 10.878286 46 H 7.330816 6.597799 2.663345 8.588021 7.958768 47 H 11.244286 11.168500 4.655468 12.610671 12.545283 48 H 9.755247 8.808424 4.626447 10.985226 10.136967 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029962 8.838847 0.000000 24 C 7.794537 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590019 7.924482 0.000000 26 C 8.852648 3.030027 11.093491 1.402126 9.055868 27 C 7.936017 3.772585 9.744810 1.401826 7.709416 28 C 9.884008 4.412454 12.195323 2.423649 9.872925 29 C 9.069305 4.954923 10.977504 2.423791 8.649436 30 C 9.987136 5.218167 12.148551 2.801346 9.692493 31 C 11.210924 6.623673 13.417954 4.230402 10.765316 32 H 4.929356 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810974 6.127739 4.619755 3.868348 34 H 2.646651 4.575540 5.115137 6.014861 4.133100 35 H 6.382242 4.856901 5.738620 4.878539 6.504965 36 H 6.127433 5.779511 4.325405 6.384901 6.556326 37 H 6.989403 4.637622 5.936475 5.353092 7.577071 38 H 3.679609 5.651649 5.129468 5.596204 3.147044 39 H 4.684175 7.266562 3.374083 7.406545 4.284262 40 H 4.983928 8.500547 2.161516 9.970623 6.271236 41 H 5.760230 9.423685 2.143443 9.829092 5.527622 42 H 1.081255 6.924633 5.119665 8.182867 3.146343 43 H 7.595600 1.080581 9.809716 2.947930 8.457569 44 H 3.131922 8.474922 6.178974 8.491061 1.081304 45 H 9.020370 2.734649 11.339600 2.163448 9.450648 46 H 7.315573 4.032618 8.835644 2.144818 6.981911 47 H 10.746664 5.075066 13.187787 3.407519 10.795595 48 H 9.384197 5.896526 11.128778 3.407726 8.735307 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709788 4.911543 6.804982 6.148335 6.998986 34 H 7.048185 6.464140 8.264043 7.770534 8.588506 35 H 6.211546 4.667546 7.149899 5.852185 7.001062 36 H 7.676280 6.349154 8.732405 7.586829 8.698700 37 H 6.506679 5.546920 7.603054 6.796119 7.734588 38 H 6.924826 5.236874 7.774039 6.310370 7.511397 39 H 8.794848 7.002191 9.678303 8.076348 9.363717 40 H 11.139585 10.224108 12.374203 11.553798 12.569800 41 H 11.209325 9.477703 12.141182 10.556057 11.849047 42 H 9.172761 8.486653 10.285302 9.676572 10.519781 43 H 2.924136 4.318463 4.259328 5.319250 5.300015 44 H 9.621335 8.125469 10.326276 8.943040 10.019317 45 H 1.085173 3.402968 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398920 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314886 3.267286 0.000000 34 H 9.949091 2.606438 1.780764 0.000000 35 H 8.242558 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501384 4.709217 4.529979 1.776824 37 H 9.043370 2.479274 4.850792 4.872645 1.774743 38 H 8.676863 4.031684 2.579976 3.457966 3.467100 39 H 10.511518 4.295907 4.523060 4.587543 3.519184 40 H 13.926518 4.492674 6.144101 4.649958 6.461707 41 H 12.992837 5.783566 6.598873 6.127115 5.550927 42 H 11.790330 4.886865 3.595792 2.547121 6.814284 43 H 6.634985 5.148147 4.651363 5.356386 5.914035 44 H 10.994497 6.956056 4.761086 5.185180 7.101980 45 H 4.581164 6.839929 5.913920 7.067293 6.678346 46 H 4.599324 5.561079 4.423977 5.957786 3.807843 47 H 2.672071 8.952573 7.694255 9.104416 8.170273 48 H 2.674057 8.040054 6.640297 8.296614 6.069041 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968826 6.162081 6.053185 4.949699 0.000000 41 H 4.497180 6.266446 4.782465 2.502806 4.297323 42 H 6.391009 7.161935 4.508360 5.347400 4.613572 43 H 6.816736 5.600450 6.645073 8.327410 9.339358 44 H 7.239610 8.323976 3.672051 4.670916 7.088255 45 H 7.989365 6.720030 7.451841 9.301083 11.178767 46 H 5.514468 4.932006 4.326710 5.982552 9.464895 47 H 9.719762 8.518004 8.804450 10.736533 13.278717 48 H 7.830874 7.208536 6.397942 8.050633 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468835 7.588593 0.000000 44 H 5.794837 4.163030 9.281444 0.000000 45 H 11.648708 9.217541 2.264318 10.098806 0.000000 46 H 8.457008 7.930453 4.785614 7.373304 4.294283 47 H 13.193133 11.100840 4.711446 11.255879 2.455790 48 H 10.499101 10.081508 6.340751 8.908998 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982483910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3562. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3562. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1305 821. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 -0.000001409 -0.000001057 2 9 0.000000117 -0.000001157 -0.000000324 3 9 -0.000000095 0.000000348 -0.000000137 4 8 -0.000000035 0.000000521 0.000000177 5 7 -0.000000181 -0.000000603 0.000001501 6 7 0.000000013 -0.000000033 -0.000000498 7 7 -0.000000206 0.000000163 0.000001562 8 7 -0.000000071 -0.000000701 0.000002165 9 7 -0.000000256 0.000001353 0.000000119 10 6 0.000000025 -0.000000114 0.000000127 11 6 0.000000082 -0.000000104 -0.000000702 12 6 0.000000082 -0.000000671 0.000000514 13 6 -0.000000052 0.000000089 -0.000000237 14 6 0.000000095 0.000000389 -0.000001316 15 6 0.000000218 -0.000000452 -0.000000687 16 6 0.000000048 -0.000000518 -0.000000071 17 6 -0.000000053 0.000000771 0.000000169 18 6 -0.000000005 -0.000000471 -0.000000727 19 6 0.000000056 -0.000000415 -0.000000214 20 6 -0.000000190 0.000000843 0.000000094 21 6 0.000000009 -0.000000935 0.000001610 22 6 0.000000259 -0.000001153 -0.000000720 23 6 0.000000124 0.000000316 -0.000000123 24 6 0.000000107 -0.000000062 -0.000000469 25 6 -0.000000363 0.000000240 0.000002324 26 6 0.000000271 -0.000000332 -0.000000614 27 6 -0.000000025 0.000000715 -0.000000403 28 6 -0.000000067 -0.000000026 -0.000000469 29 6 0.000000009 0.000001007 -0.000000009 30 6 -0.000000061 0.000000706 -0.000000233 31 6 -0.000000130 0.000001090 -0.000000058 32 1 0.000000245 -0.000000640 -0.000000952 33 1 0.000000013 -0.000000634 0.000000654 34 1 0.000000047 -0.000001172 0.000000369 35 1 0.000000008 0.000000912 -0.000001082 36 1 0.000000070 0.000000639 -0.000001300 37 1 0.000000142 0.000000306 -0.000001829 38 1 -0.000000185 0.000000717 0.000000792 39 1 -0.000000141 0.000001208 0.000000248 40 1 0.000000141 -0.000000882 -0.000000345 41 1 -0.000000172 0.000001391 0.000000176 42 1 -0.000000010 -0.000001394 0.000001484 43 1 0.000000310 -0.000001567 -0.000000834 44 1 -0.000000324 0.000000438 0.000002659 45 1 0.000000179 -0.000000941 -0.000000709 46 1 -0.000000070 0.000000917 -0.000000196 47 1 0.000000069 -0.000000281 -0.000000488 48 1 -0.000000206 0.000001588 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000729 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 0.000000049 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 DE= 9.09D-13 DEPred=-1.17D-11 R=-7.74D-02 Trust test=-7.74D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00122 0.00213 0.00292 0.00360 0.00553 Eigenvalues --- 0.00633 0.00970 0.01232 0.01438 0.01508 Eigenvalues --- 0.01803 0.01896 0.02007 0.02063 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02197 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02250 0.02271 0.02279 0.02295 0.02454 Eigenvalues --- 0.02469 0.02520 0.02626 0.02899 0.03931 Eigenvalues --- 0.04878 0.04930 0.05414 0.05557 0.05633 Eigenvalues --- 0.05708 0.05857 0.06099 0.06569 0.06607 Eigenvalues --- 0.07027 0.08211 0.08388 0.09307 0.12657 Eigenvalues --- 0.14685 0.15250 0.15318 0.15979 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16050 0.16094 0.16198 0.17037 0.17150 Eigenvalues --- 0.17871 0.18940 0.20287 0.22057 0.22240 Eigenvalues --- 0.22712 0.23043 0.23265 0.23959 0.24175 Eigenvalues --- 0.24448 0.24700 0.24854 0.25008 0.25047 Eigenvalues --- 0.25155 0.25662 0.25862 0.26769 0.27158 Eigenvalues --- 0.28109 0.28895 0.29634 0.31032 0.31771 Eigenvalues --- 0.32453 0.33244 0.33710 0.34458 0.34510 Eigenvalues --- 0.34534 0.34619 0.34788 0.35233 0.35388 Eigenvalues --- 0.35402 0.35427 0.35467 0.35504 0.35544 Eigenvalues --- 0.35619 0.35635 0.35825 0.35992 0.36074 Eigenvalues --- 0.36230 0.41299 0.41880 0.42491 0.43001 Eigenvalues --- 0.43123 0.44904 0.45092 0.45668 0.46445 Eigenvalues --- 0.46755 0.47030 0.47604 0.47662 0.47781 Eigenvalues --- 0.48839 0.49311 0.49786 0.50703 0.52394 Eigenvalues --- 0.53619 0.54357 0.56044 0.56921 0.61627 Eigenvalues --- 0.64122 0.68426 1.26612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.12558853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45303 0.54697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.364177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721252 2.571823 2 9 0 -3.563304 -1.081502 1.750260 3 9 0 -7.003147 -1.086614 -1.416456 4 8 0 -0.861109 0.263009 -1.266421 5 7 0 -2.108789 2.032589 0.713264 6 7 0 1.543380 -1.030781 0.240101 7 7 0 -1.804675 2.730434 -0.400535 8 7 0 -3.487967 3.731866 0.714493 9 7 0 8.626441 0.976617 -1.667279 10 6 0 -1.548772 -0.219161 -0.143083 11 6 0 -0.888389 -1.573942 0.260460 12 6 0 -1.411875 0.799742 1.011140 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801921 -2.522867 -0.935995 15 6 0 0.473208 -1.397044 0.874665 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506024 -0.265234 -1.770078 18 6 0 2.642917 -0.977244 1.065333 19 6 0 -5.298926 -1.091087 0.190670 20 6 0 -4.839358 -0.472342 -2.107388 21 6 0 -3.115104 2.640406 1.360347 22 6 0 2.394473 -1.319065 2.371415 23 6 0 -5.715842 -0.882089 -1.115283 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661445 3.737620 -0.355488 26 6 0 5.118847 -0.609073 1.251252 27 6 0 3.995102 -0.122695 -0.828444 28 6 0 6.325096 -0.212489 0.699457 29 6 0 5.196980 0.275514 -1.390839 30 6 0 6.371534 0.234052 -0.628599 31 6 0 7.614821 0.643490 -1.202014 32 1 0 -1.536542 -2.017187 1.023380 33 1 0 -0.351217 1.024852 1.150451 34 1 0 -1.821699 0.405577 1.941213 35 1 0 -0.139624 -2.106770 -1.696429 36 1 0 -1.790439 -2.680093 -1.375165 37 1 0 -0.406721 -3.491410 -0.618865 38 1 0 -1.041923 1.220486 -1.327640 39 1 0 -2.795740 0.047122 -2.527377 40 1 0 -5.987951 -1.412732 0.962342 41 1 0 -5.199577 -0.321591 -3.118695 42 1 0 -3.531528 2.262183 2.283739 43 1 0 3.077078 -1.351393 3.208470 44 1 0 -2.680759 4.500101 -1.121953 45 1 0 5.103982 -0.961217 2.277592 46 1 0 3.079651 -0.093537 -1.408881 47 1 0 7.235635 -0.248721 1.287994 48 1 0 5.233711 0.620623 -2.418719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067109 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118503 4.790246 7 N 5.927957 4.716943 6.528863 2.779975 1.349082 8 N 7.147257 4.924125 6.333655 4.780939 2.188533 9 N 9.349038 12.825962 15.767177 9.522790 11.046594 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665052 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825693 3.020004 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635757 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769020 6.059553 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131825 5.853411 23 C 7.483952 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620262 11.117791 5.178963 6.584039 25 C 7.067919 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709302 12.421250 6.546684 7.714048 27 C 4.969549 8.043539 11.056056 4.891152 6.654292 28 C 6.078417 9.981975 13.523434 7.465408 8.727600 29 C 6.287438 9.404816 12.275958 6.059379 7.803129 30 C 6.763992 10.300032 13.462800 7.260770 8.772185 31 C 8.189153 11.689397 14.721557 8.484710 10.007322 32 H 2.771179 2.347685 6.058261 3.301317 4.101747 33 H 3.279889 3.887673 7.436093 2.584892 2.072613 34 H 3.390626 2.298056 6.352006 3.351413 2.058505 35 H 4.375477 4.965121 6.944570 2.514220 5.178661 36 H 4.786860 3.932788 5.450982 3.088257 5.164519 37 H 3.825537 4.624330 7.066260 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849644 3.386125 6.079311 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175780 6.676122 44 H 8.004257 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684146 12.658763 7.045641 7.964550 46 H 4.894649 7.421933 10.131588 3.959420 5.995316 47 H 6.780631 10.840862 14.517542 8.505537 9.636023 48 H 7.110597 9.882565 12.395962 6.213091 8.106496 6 7 8 9 10 6 N 0.000000 7 N 5.076083 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653107 12.650025 0.000000 10 C 3.219776 2.971847 4.484031 10.357993 0.000000 11 C 2.491774 4.450185 5.925837 10.037606 1.560251 12 C 3.560737 2.423776 3.604928 10.391006 1.545683 13 C 4.661746 3.413566 4.376849 11.802350 1.533383 14 C 3.018270 5.374886 7.004330 10.083411 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512580 4.289724 4.634797 12.902587 2.575382 17 C 5.488475 3.707325 4.706403 12.196289 2.545599 18 C 1.375811 5.972999 7.738640 6.862019 4.427777 19 C 6.842750 5.211846 5.178305 14.200114 3.864622 20 C 6.823627 4.730794 5.240671 13.550679 3.840644 21 C 6.036062 2.196824 1.321908 12.239224 3.590379 22 C 2.313000 6.458715 7.928456 7.772942 4.804339 23 C 7.386168 5.372002 5.440596 14.472753 4.330026 24 C 2.450739 6.681795 8.582092 5.392648 5.533335 25 C 6.385368 1.323068 1.352047 11.694456 4.115735 26 C 3.739549 7.862307 9.654487 4.830679 6.823001 27 C 2.824421 6.477720 8.557723 4.833367 5.586910 28 C 4.872928 8.715731 10.576123 3.508789 7.918820 29 C 4.208939 7.485353 9.581602 3.511291 6.877991 30 C 5.066115 8.551862 10.547434 2.591305 7.948105 31 C 6.461059 9.681147 11.682593 1.162248 9.264823 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940045 2.725272 4.166196 9.409584 2.157530 34 H 4.034930 3.299853 3.917332 11.068465 2.192961 35 H 2.782157 5.277336 7.149379 9.292578 2.821640 36 H 4.055078 5.497627 6.954243 11.043924 2.762719 37 H 3.255059 6.380696 7.965403 10.132149 3.498323 38 H 3.769590 1.929055 4.057150 9.677401 1.932008 39 H 5.258209 3.564523 4.956434 11.492169 2.703829 40 H 7.575517 6.043430 5.725229 15.040091 4.727884 41 H 7.566500 5.313060 5.835534 13.962476 4.710960 42 H 6.385512 3.225927 2.150441 12.848324 3.997231 43 H 3.356522 7.315583 8.669445 7.745191 5.823517 44 H 7.091488 2.102306 2.148093 11.856015 4.950860 45 H 4.102938 8.278297 9.914126 5.632489 7.118247 46 H 2.440839 5.731336 7.891516 5.654987 4.800033 47 H 5.840502 9.667145 11.452930 3.488472 8.900261 48 H 4.838905 7.619924 9.775711 3.493138 7.203181 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543755 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164375 6.685263 8.328178 6.595616 4.727016 27 C 5.209637 5.785357 7.039577 5.365056 4.114400 28 C 7.353955 7.809128 9.428933 7.668568 5.973146 29 C 6.571073 7.051332 8.307922 6.635106 5.499453 30 C 7.534306 7.974347 9.425679 7.691135 6.301630 31 C 8.908447 9.295360 10.723862 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272324 6.979277 45 H 6.352383 6.867406 8.598837 6.902578 4.858212 46 H 4.552322 5.179600 6.189216 4.603462 3.702331 47 H 8.295288 8.715236 10.415142 8.644083 6.871674 48 H 7.033792 7.480630 8.555443 6.964830 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154904 25 C 4.861518 4.328650 7.237744 5.529106 5.053339 26 C 9.117621 9.145221 2.510049 10.482708 10.510233 27 C 8.097914 7.561341 2.478921 9.399752 8.933399 28 C 10.310571 10.136682 3.778513 11.668278 11.514814 29 C 9.417327 8.728030 3.758380 10.702001 10.089639 30 C 10.450988 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172362 5.699779 13.103938 12.536800 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170793 5.125249 35 H 4.566251 3.837881 4.079913 5.586695 4.992769 36 H 3.377548 2.988433 5.339510 4.157674 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777229 7.078289 4.330018 5.335732 43 H 7.566084 8.324838 2.218450 8.906870 9.576066 44 H 5.749554 4.879503 7.945254 6.311828 5.509612 45 H 9.243674 9.539404 2.743478 10.610966 10.878283 46 H 7.330824 6.597807 2.663345 8.588028 7.958775 47 H 11.244280 11.168497 4.655468 12.610667 12.545281 48 H 9.755252 8.808430 4.626447 10.985231 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794531 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590021 7.924477 0.000000 26 C 8.852625 3.030027 11.093490 1.402127 9.055843 27 C 7.936030 3.772587 9.744814 1.401826 7.709432 28 C 9.883986 4.412454 12.195321 2.423649 9.872902 29 C 9.069316 4.954925 10.977507 2.423791 8.649450 30 C 9.987130 5.218167 12.148552 2.801346 9.692487 31 C 11.210918 6.623673 13.417955 4.230402 10.765310 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810973 6.127739 4.619752 3.868348 34 H 2.646651 4.575541 5.115135 6.014859 4.133100 35 H 6.382244 4.856901 5.738623 4.878541 6.504967 36 H 6.127436 5.779511 4.325407 6.384903 6.556327 37 H 6.989405 4.637623 5.936477 5.353096 7.577072 38 H 3.679610 5.651650 5.129467 5.596203 3.147045 39 H 4.684177 7.266563 3.374083 7.406546 4.284263 40 H 4.983932 8.500547 2.161516 9.970623 6.271239 41 H 5.760232 9.423687 2.143443 9.829093 5.527623 42 H 1.081255 6.924632 5.119671 8.182861 3.146343 43 H 7.595600 1.080581 9.809717 2.947931 8.457571 44 H 3.131922 8.474922 6.178976 8.491056 1.081304 45 H 9.020333 2.734647 11.339597 2.163448 9.450610 46 H 7.315604 4.032620 8.835650 2.144818 6.981947 47 H 10.746631 5.075065 13.187784 3.407519 10.795561 48 H 9.384220 5.896528 11.128782 3.407726 8.735335 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709770 4.911556 6.804967 6.148346 6.998984 34 H 7.048172 6.464150 8.264033 7.770543 8.588505 35 H 6.211556 4.667538 7.149907 5.852179 7.001063 36 H 7.676289 6.349148 8.732413 7.586823 8.698702 37 H 6.506696 5.546910 7.603069 6.796110 7.734591 38 H 6.924815 5.236884 7.774029 6.310379 7.511396 39 H 8.794846 7.002195 9.678301 8.076352 9.363718 40 H 11.139582 10.224111 12.374200 11.553801 12.569800 41 H 11.209325 9.477707 12.141182 10.556061 11.849048 42 H 9.172738 8.486665 10.285281 9.676581 10.519775 43 H 2.924134 4.318466 4.259327 5.319253 5.300017 44 H 9.621310 8.125485 10.326251 8.943054 10.019311 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314884 3.267285 0.000000 34 H 9.949090 2.606438 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676862 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587542 3.519187 40 H 13.926518 4.492675 6.144100 4.649956 6.461709 41 H 12.992839 5.783568 6.598873 6.127112 5.550931 42 H 11.790324 4.886869 3.595790 2.547121 6.814287 43 H 6.634986 5.148145 4.651365 5.356389 5.914035 44 H 10.994491 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839933 5.913892 7.067272 6.678363 46 H 4.599323 5.561076 4.424006 5.957807 3.807823 47 H 2.672071 8.952574 7.694233 9.104399 8.170286 48 H 2.674057 8.040051 6.640316 8.296629 6.069028 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508361 5.347403 4.613579 43 H 6.816735 5.600449 6.645076 8.327411 9.339358 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989381 6.720058 7.451824 9.301079 11.178762 46 H 5.514452 4.931982 4.326734 5.982561 9.464902 47 H 9.719774 8.518025 8.804435 10.736529 13.278712 48 H 7.830863 7.208520 6.397958 8.050639 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468837 7.588593 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648707 9.217504 2.264312 10.098767 0.000000 46 H 8.457014 7.930482 4.785618 7.373341 4.294283 47 H 13.193131 11.100808 4.711444 11.255843 2.455789 48 H 10.499106 10.081530 6.340755 8.909028 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980522219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3518. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2269 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3518. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2248 2050. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000001349 -0.000000929 2 9 0.000000159 -0.000001161 -0.000000326 3 9 -0.000000036 0.000000358 -0.000000130 4 8 -0.000000098 0.000000659 0.000000252 5 7 -0.000000043 -0.000000439 0.000001167 6 7 0.000000130 -0.000000034 -0.000000638 7 7 -0.000000252 0.000000090 0.000001759 8 7 -0.000000267 -0.000000505 0.000002301 9 7 -0.000000104 0.000001409 0.000000048 10 6 -0.000000019 0.000000004 0.000000025 11 6 0.000000078 -0.000000197 -0.000000779 12 6 -0.000000010 -0.000000594 0.000000588 13 6 -0.000000021 0.000000057 -0.000000017 14 6 0.000000076 0.000000448 -0.000001270 15 6 0.000000059 -0.000000481 -0.000000689 16 6 0.000000094 -0.000000484 -0.000000218 17 6 -0.000000072 0.000000752 0.000000138 18 6 0.000000159 -0.000000448 -0.000000546 19 6 0.000000072 -0.000000417 -0.000000223 20 6 -0.000000093 0.000000863 0.000000070 21 6 -0.000000007 -0.000001053 0.000001703 22 6 0.000000196 -0.000001150 -0.000000848 23 6 -0.000000022 0.000000268 -0.000000076 24 6 0.000000054 -0.000000053 -0.000000504 25 6 -0.000000118 -0.000000047 0.000002156 26 6 0.000000099 -0.000000397 -0.000000600 27 6 -0.000000014 0.000000681 -0.000000239 28 6 0.000000062 -0.000000005 -0.000000520 29 6 -0.000000040 0.000001051 -0.000000065 30 6 0.000000002 0.000000717 -0.000000226 31 6 -0.000000321 0.000001011 0.000000049 32 1 0.000000176 -0.000000652 -0.000000949 33 1 -0.000000007 -0.000000664 0.000000628 34 1 0.000000093 -0.000001166 0.000000378 35 1 0.000000020 0.000000910 -0.000001088 36 1 0.000000071 0.000000637 -0.000001298 37 1 0.000000162 0.000000300 -0.000001820 38 1 -0.000000147 0.000000630 0.000000769 39 1 -0.000000165 0.000001203 0.000000244 40 1 0.000000131 -0.000000873 -0.000000361 41 1 -0.000000172 0.000001388 0.000000182 42 1 -0.000000020 -0.000001446 0.000001510 43 1 0.000000240 -0.000001572 -0.000000890 44 1 -0.000000345 0.000000470 0.000002654 45 1 0.000000189 -0.000000961 -0.000000777 46 1 -0.000000084 0.000000945 -0.000000181 47 1 0.000000065 -0.000000307 -0.000000519 48 1 -0.000000192 0.000001607 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000026 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= 4.05D-11 DEPred=-1.36D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00124 0.00268 0.00296 0.00365 0.00545 Eigenvalues --- 0.00618 0.00973 0.01224 0.01444 0.01502 Eigenvalues --- 0.01802 0.01894 0.02003 0.02062 0.02074 Eigenvalues --- 0.02136 0.02144 0.02172 0.02175 0.02183 Eigenvalues --- 0.02195 0.02209 0.02213 0.02237 0.02242 Eigenvalues --- 0.02249 0.02270 0.02278 0.02295 0.02453 Eigenvalues --- 0.02472 0.02518 0.02629 0.02900 0.03929 Eigenvalues --- 0.04864 0.04924 0.05424 0.05554 0.05631 Eigenvalues --- 0.05708 0.05861 0.06064 0.06568 0.06583 Eigenvalues --- 0.07025 0.08164 0.08386 0.09305 0.12626 Eigenvalues --- 0.14621 0.15187 0.15325 0.15976 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16051 0.16094 0.16195 0.17039 0.17157 Eigenvalues --- 0.17754 0.18934 0.20455 0.22056 0.22254 Eigenvalues --- 0.22709 0.23063 0.23234 0.23915 0.24170 Eigenvalues --- 0.24383 0.24698 0.24855 0.25016 0.25043 Eigenvalues --- 0.25161 0.25679 0.25859 0.26739 0.27159 Eigenvalues --- 0.28102 0.28890 0.29634 0.30953 0.31811 Eigenvalues --- 0.32446 0.33211 0.33733 0.34457 0.34511 Eigenvalues --- 0.34535 0.34618 0.34787 0.35253 0.35355 Eigenvalues --- 0.35402 0.35424 0.35451 0.35501 0.35545 Eigenvalues --- 0.35621 0.35635 0.35828 0.35986 0.36056 Eigenvalues --- 0.36256 0.41235 0.41863 0.42481 0.42970 Eigenvalues --- 0.43121 0.44905 0.45084 0.45663 0.46426 Eigenvalues --- 0.46757 0.47032 0.47608 0.47661 0.47782 Eigenvalues --- 0.48862 0.49298 0.49755 0.50689 0.52241 Eigenvalues --- 0.53581 0.54268 0.55918 0.56882 0.61621 Eigenvalues --- 0.64103 0.68215 1.26505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.62048796D-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= 1.24274119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.13595 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12838 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000019 0.000004 NO Predicted change in Energy=-4.214511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721236 2.571831 2 9 0 -3.563305 -1.081497 1.750261 3 9 0 -7.003143 -1.086626 -1.416460 4 8 0 -0.861107 0.263011 -1.266418 5 7 0 -2.108794 2.032592 0.713261 6 7 0 1.543381 -1.030779 0.240104 7 7 0 -1.804679 2.730436 -0.400539 8 7 0 -3.487980 3.731863 0.714481 9 7 0 8.626443 0.976609 -1.667283 10 6 0 -1.548772 -0.219158 -0.143081 11 6 0 -0.888388 -1.573937 0.260466 12 6 0 -1.411877 0.799748 1.011141 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801919 -2.522865 -0.935986 15 6 0 0.473208 -1.397037 0.874670 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506021 -0.265238 -1.770079 18 6 0 2.642918 -0.977240 1.065335 19 6 0 -5.298925 -1.091090 0.190669 20 6 0 -4.839354 -0.472351 -2.107390 21 6 0 -3.115115 2.640405 1.360339 22 6 0 2.394475 -1.319054 2.371419 23 6 0 -5.715839 -0.882096 -1.115286 24 6 0 3.936047 -0.568144 0.499413 25 6 0 -2.661453 3.737618 -0.355497 26 6 0 5.118855 -0.609110 1.251240 27 6 0 3.995097 -0.122662 -0.828433 28 6 0 6.325105 -0.212527 0.699444 29 6 0 5.196975 0.275544 -1.390828 30 6 0 6.371536 0.234048 -0.628601 31 6 0 7.614823 0.643484 -1.202017 32 1 0 -1.536542 -2.017181 1.023387 33 1 0 -0.351220 1.024860 1.150452 34 1 0 -1.821700 0.405585 1.941214 35 1 0 -0.139622 -2.106769 -1.696422 36 1 0 -1.790437 -2.680094 -1.375156 37 1 0 -0.406717 -3.491407 -0.618854 38 1 0 -1.041923 1.220487 -1.327640 39 1 0 -2.795736 0.047116 -2.527377 40 1 0 -5.987950 -1.412734 0.962341 41 1 0 -5.199572 -0.321603 -3.118699 42 1 0 -3.531540 2.262183 2.283729 43 1 0 3.077080 -1.351375 3.208475 44 1 0 -2.680767 4.500098 -1.121963 45 1 0 5.103995 -0.961283 2.277570 46 1 0 3.079641 -0.093478 -1.408860 47 1 0 7.235648 -0.248787 1.287971 48 1 0 5.233701 0.620680 -2.418700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735255 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067106 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325541 8.705768 3.118504 4.790251 7 N 5.927954 4.716942 6.528866 2.779975 1.349082 8 N 7.147256 4.924119 6.333650 4.780937 2.188533 9 N 9.349037 12.825964 15.767175 9.522790 11.046601 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834249 12 C 3.665050 2.951952 6.380745 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383480 2.806028 5.017981 15 C 1.748712 4.142423 7.825692 3.020003 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453940 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244774 9.960812 4.387880 5.635762 19 C 6.524279 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947526 3.769014 6.059549 4.199096 1.341949 22 C 1.711967 5.994782 10.134953 5.131823 5.853413 23 C 7.483952 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620264 11.117790 5.178964 6.584046 25 C 7.067917 5.335862 6.576415 4.017949 2.086813 26 C 4.704571 8.709310 12.421251 6.546690 7.714073 27 C 4.969548 8.043536 11.056052 4.891145 6.654279 28 C 6.078417 9.981983 13.523435 7.465413 8.727623 29 C 6.287437 9.404814 12.275954 6.059373 7.803120 30 C 6.763992 10.300035 13.462798 7.260770 8.772192 31 C 8.189152 11.689399 14.721555 8.484710 10.007329 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279887 3.887673 7.436093 2.584890 2.072613 34 H 3.390624 2.298056 6.352009 3.351413 2.058506 35 H 4.375479 4.965120 6.944565 2.514220 5.178661 36 H 4.786862 3.932786 5.450977 3.088259 5.164518 37 H 3.825539 4.624330 7.066257 3.836856 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862091 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849643 3.386117 6.079305 4.871493 2.131499 43 H 2.447902 6.803964 11.093737 6.175778 6.676122 44 H 8.004254 6.338986 7.069734 4.613560 3.127904 45 H 4.436945 8.684158 12.658766 7.045651 7.964589 46 H 4.894648 7.421924 10.131581 3.959403 5.995284 47 H 6.780631 10.840872 14.517545 8.505545 9.636057 48 H 7.110596 9.882559 12.395956 6.213081 8.106473 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653114 12.650038 0.000000 10 C 3.219777 2.971847 4.484028 10.357994 0.000000 11 C 2.491774 4.450185 5.925835 10.037605 1.560251 12 C 3.560741 2.423775 3.604928 10.391011 1.545683 13 C 4.661746 3.413566 4.376844 11.802350 1.533383 14 C 3.018268 5.374886 7.004327 10.083408 2.548246 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634791 12.902588 2.575382 17 C 5.488474 3.707327 4.706398 12.196288 2.545598 18 C 1.375811 5.973003 7.738648 6.862018 4.427779 19 C 6.842750 5.211847 5.178299 14.200114 3.864622 20 C 6.823626 4.730796 5.240666 13.550677 3.840644 21 C 6.036067 2.196824 1.321908 12.239235 3.590376 22 C 2.313000 6.458716 7.928460 7.772941 4.804339 23 C 7.386167 5.372004 5.440591 14.472752 4.330026 24 C 2.450739 6.681801 8.582103 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694467 4.115733 26 C 3.739548 7.862331 9.654520 4.830679 6.823008 27 C 2.824422 6.477705 8.557709 4.833366 5.586904 28 C 4.872927 8.715754 10.576156 3.508789 7.918827 29 C 4.208940 7.485341 9.581592 3.511291 6.877987 30 C 5.066115 8.551868 10.547447 2.591305 7.948107 31 C 6.461059 9.681154 11.682606 1.162248 9.264824 32 H 3.327528 4.963802 6.079066 10.931091 2.143289 33 H 2.940051 2.725271 4.166197 9.409590 2.157530 34 H 4.034934 3.299853 3.917332 11.068470 2.192961 35 H 2.782155 5.277336 7.149376 9.292576 2.821639 36 H 4.055076 5.497628 6.954238 11.043922 2.762719 37 H 3.255054 6.380696 7.965400 10.132144 3.498323 38 H 3.769592 1.929056 4.057149 9.677404 1.932008 39 H 5.258208 3.564526 4.956431 11.492167 2.703829 40 H 7.575517 6.043431 5.725222 15.040092 4.727884 41 H 7.566498 5.313063 5.835530 13.962473 4.710959 42 H 6.385517 3.225927 2.150442 12.848336 3.997228 43 H 3.356522 7.315581 8.669447 7.745189 5.823516 44 H 7.091492 2.102306 2.148093 11.856026 4.950859 45 H 4.102935 8.278335 9.914177 5.632489 7.118258 46 H 2.440842 5.731298 7.891480 5.654987 4.800020 47 H 5.840501 9.667179 11.452977 3.488471 8.900271 48 H 4.838907 7.619897 9.775684 3.493137 7.203173 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834277 4.483824 17 C 3.561995 3.640717 1.396149 3.620049 4.910187 18 C 3.670693 4.427414 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852050 5.820565 20 C 4.736070 4.805316 2.440510 4.677358 6.162065 21 C 4.891699 2.531991 3.598990 6.106009 5.423364 22 C 3.911302 4.563770 6.183127 4.754475 2.436720 23 C 5.067111 5.086686 2.796763 5.183713 6.521457 24 C 4.933953 5.543761 7.031996 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164373 6.685282 8.328183 6.595604 4.727014 27 C 5.209638 5.785348 7.039572 5.365064 4.114401 28 C 7.353953 7.809145 9.428938 7.668557 5.973145 29 C 6.571074 7.051325 8.307918 6.635112 5.499453 30 C 7.534305 7.974352 9.425679 7.691132 6.301629 31 C 8.908446 9.295365 10.723863 8.996560 7.712264 32 H 1.094813 2.819713 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107019 35 H 2.161937 4.171016 3.544625 1.090888 2.736749 36 H 2.170837 4.236393 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934116 40 H 5.150159 5.083099 3.426089 5.633023 6.461772 41 H 5.619021 5.714861 3.426162 5.380440 7.020255 42 H 5.078943 2.872484 3.903500 6.380759 5.604761 43 H 4.946234 5.441171 7.184538 5.796170 3.496981 44 H 6.482101 4.455649 5.010260 7.272322 6.979277 45 H 6.352379 6.867435 8.598845 6.902558 4.858209 46 H 4.552326 5.179575 6.189206 4.603481 3.702333 47 H 8.295286 8.715260 10.415149 8.644068 6.871673 48 H 7.033794 7.480614 8.555435 6.964842 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808522 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720218 4.288949 6.806565 4.478975 4.968641 22 C 6.648111 7.285492 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786316 1.469629 9.254917 9.154903 25 C 4.861515 4.328649 7.237749 5.529103 5.053337 26 C 9.117627 9.145223 2.510048 10.482712 10.510234 27 C 8.097910 7.561336 2.478921 9.399748 8.933394 28 C 10.310577 10.136684 3.778513 11.668281 11.514815 29 C 9.417323 8.728025 3.758380 10.701997 10.089634 30 C 10.450988 9.955822 4.270741 11.773991 11.330043 31 C 11.795444 11.172361 5.699778 13.103938 12.536798 32 H 2.737325 3.840782 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602848 5.466097 5.744433 34 H 2.891723 4.130452 4.755228 4.170795 5.125251 35 H 4.566249 3.837878 4.079911 5.586691 4.992764 36 H 3.377545 2.988431 5.339508 4.157671 3.834865 37 H 4.549277 4.619434 4.296255 5.509133 5.565852 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644270 4.777224 7.078296 4.330010 5.335727 43 H 7.566085 8.324837 2.218450 8.906871 9.576065 44 H 5.749551 4.879501 7.945259 6.311825 5.509611 45 H 9.243683 9.539409 2.743477 10.610973 10.878286 46 H 7.330815 6.597797 2.663345 8.588020 7.958766 47 H 11.244288 11.168501 4.655468 12.610673 12.545283 48 H 9.755246 8.808423 4.626447 10.985225 10.136965 21 22 23 24 25 21 C 0.000000 22 C 6.859678 0.000000 23 C 5.029960 8.838848 0.000000 24 C 7.794541 2.538645 9.791053 0.000000 25 C 2.086570 7.653000 5.590019 7.924485 0.000000 26 C 8.852655 3.030028 11.093492 1.402126 9.055873 27 C 7.936018 3.772585 9.744809 1.401826 7.709416 28 C 9.884015 4.412454 12.195323 2.423649 9.872932 29 C 9.069307 4.954923 10.977503 2.423791 8.649437 30 C 9.987141 5.218166 12.148551 2.801345 9.692496 31 C 11.210929 6.623672 13.417953 4.230402 10.765320 32 H 4.929355 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810976 6.127739 4.619759 3.868348 34 H 2.646651 4.575542 5.115137 6.014864 4.133100 35 H 6.382242 4.856900 5.738618 4.878538 6.504966 36 H 6.127431 5.779511 4.325403 6.384900 6.556326 37 H 6.989402 4.637621 5.936474 5.353091 7.577071 38 H 3.679609 5.651650 5.129468 5.596205 3.147044 39 H 4.684174 7.266562 3.374083 7.406545 4.284262 40 H 4.983927 8.500549 2.161516 9.970624 6.271236 41 H 5.760229 9.423685 2.143443 9.829091 5.527622 42 H 1.081255 6.924637 5.119664 8.182872 3.146343 43 H 7.595603 1.080581 9.809717 2.947930 8.457571 44 H 3.131922 8.474924 6.178974 8.491064 1.081304 45 H 9.020379 2.734649 11.339601 2.163448 9.450656 46 H 7.315571 4.032617 8.835642 2.144818 6.981908 47 H 10.746673 5.075066 13.187788 3.407519 10.795603 48 H 9.384197 5.896526 11.128776 3.407725 8.735306 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709793 4.911544 6.804987 6.148337 6.998990 34 H 7.048190 6.464141 8.264048 7.770536 8.588510 35 H 6.211544 4.667546 7.149897 5.852186 7.001061 36 H 7.676278 6.349155 8.732404 7.586829 8.698700 37 H 6.506676 5.546921 7.603051 6.796119 7.734586 38 H 6.924828 5.236873 7.774041 6.310370 7.511398 39 H 8.794847 7.002189 9.678302 8.076346 9.363716 40 H 11.139587 10.224108 12.374204 11.553798 12.569800 41 H 11.209324 9.477702 12.141181 10.556056 11.849045 42 H 9.172769 8.486655 10.285310 9.676574 10.519787 43 H 2.924136 4.318462 4.259328 5.319250 5.300015 44 H 9.621341 8.125469 10.326282 8.943040 10.019321 45 H 1.085173 3.402968 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314890 3.267285 0.000000 34 H 9.949094 2.606438 1.780764 0.000000 35 H 8.242557 3.058884 4.237519 4.730085 0.000000 36 H 9.976726 2.501384 4.709217 4.529978 1.776824 37 H 9.043368 2.479274 4.850793 4.872645 1.774743 38 H 8.676864 4.031684 2.579977 3.457966 3.467100 39 H 10.511517 4.295907 4.523060 4.587543 3.519183 40 H 13.926518 4.492674 6.144101 4.649958 6.461706 41 H 12.992835 5.783567 6.598873 6.127115 5.550926 42 H 11.790336 4.886864 3.595792 2.547121 6.814283 43 H 6.634984 5.148146 4.651364 5.356389 5.914035 44 H 10.994502 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839929 5.913927 7.067299 6.678344 46 H 4.599323 5.561079 4.423976 5.957786 3.807846 47 H 2.672070 8.952572 7.694262 9.104422 8.170270 48 H 2.674057 8.040054 6.640297 8.296614 6.069042 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968823 6.162079 6.053185 4.949699 0.000000 41 H 4.497179 6.266445 4.782465 2.502806 4.297323 42 H 6.391008 7.161934 4.508360 5.347399 4.613570 43 H 6.816736 5.600449 6.645074 8.327409 9.339360 44 H 7.239610 8.323976 3.672051 4.670916 7.088255 45 H 7.989362 6.720026 7.451844 9.301083 11.178769 46 H 5.514470 4.932010 4.326707 5.982550 9.464895 47 H 9.719759 8.517999 8.804453 10.736532 13.278718 48 H 7.830876 7.208538 6.397941 8.050631 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468835 7.588597 0.000000 44 H 5.794837 4.163030 9.281445 0.000000 45 H 11.648708 9.217550 2.264319 10.098813 0.000000 46 H 8.457006 7.930452 4.785614 7.373300 4.294283 47 H 13.193132 11.100849 4.711447 11.255887 2.455790 48 H 10.499099 10.081509 6.340751 8.908997 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981745590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3392 3177. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000001391 -0.000001028 2 9 0.000000126 -0.000001160 -0.000000324 3 9 -0.000000063 0.000000356 -0.000000128 4 8 -0.000000061 0.000000535 0.000000187 5 7 -0.000000149 -0.000000651 0.000001489 6 7 -0.000000027 -0.000000041 -0.000000498 7 7 -0.000000167 0.000000170 0.000001538 8 7 -0.000000011 -0.000000690 0.000002178 9 7 -0.000000246 0.000001362 0.000000115 10 6 0.000000052 -0.000000112 0.000000103 11 6 0.000000096 -0.000000110 -0.000000682 12 6 0.000000078 -0.000000687 0.000000519 13 6 -0.000000028 0.000000104 -0.000000183 14 6 0.000000105 0.000000403 -0.000001307 15 6 0.000000261 -0.000000464 -0.000000737 16 6 0.000000032 -0.000000523 -0.000000063 17 6 -0.000000085 0.000000767 0.000000127 18 6 -0.000000007 -0.000000449 -0.000000766 19 6 0.000000058 -0.000000412 -0.000000223 20 6 -0.000000182 0.000000843 0.000000102 21 6 -0.000000060 -0.000000872 0.000001608 22 6 0.000000254 -0.000001180 -0.000000712 23 6 0.000000088 0.000000308 -0.000000136 24 6 0.000000084 -0.000000058 -0.000000473 25 6 -0.000000442 0.000000233 0.000002334 26 6 0.000000244 -0.000000358 -0.000000577 27 6 -0.000000060 0.000000709 -0.000000395 28 6 -0.000000037 -0.000000039 -0.000000415 29 6 -0.000000055 0.000001013 -0.000000052 30 6 -0.000000040 0.000000713 -0.000000235 31 6 -0.000000051 0.000001108 -0.000000091 32 1 0.000000222 -0.000000641 -0.000000958 33 1 0.000000014 -0.000000632 0.000000650 34 1 0.000000053 -0.000001178 0.000000373 35 1 0.000000008 0.000000910 -0.000001080 36 1 0.000000067 0.000000639 -0.000001299 37 1 0.000000143 0.000000314 -0.000001828 38 1 -0.000000178 0.000000706 0.000000799 39 1 -0.000000134 0.000001209 0.000000245 40 1 0.000000141 -0.000000879 -0.000000350 41 1 -0.000000170 0.000001391 0.000000182 42 1 0.000000000 -0.000001411 0.000001477 43 1 0.000000321 -0.000001566 -0.000000816 44 1 -0.000000314 0.000000425 0.000002664 45 1 0.000000172 -0.000000941 -0.000000719 46 1 -0.000000072 0.000000913 -0.000000185 47 1 0.000000080 -0.000000279 -0.000000484 48 1 -0.000000204 0.000001591 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000046 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 DE= -1.14D-11 DEPred=-4.21D-12 R= 2.70D+00 Trust test= 2.70D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00121 0.00222 0.00287 0.00360 0.00550 Eigenvalues --- 0.00630 0.00969 0.01227 0.01442 0.01508 Eigenvalues --- 0.01803 0.01897 0.02006 0.02064 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02197 0.02208 0.02212 0.02238 0.02248 Eigenvalues --- 0.02251 0.02271 0.02279 0.02296 0.02455 Eigenvalues --- 0.02471 0.02519 0.02625 0.02899 0.03930 Eigenvalues --- 0.04871 0.04930 0.05412 0.05556 0.05632 Eigenvalues --- 0.05708 0.05857 0.06099 0.06567 0.06606 Eigenvalues --- 0.07025 0.08225 0.08388 0.09307 0.12644 Eigenvalues --- 0.14686 0.15239 0.15317 0.15980 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16051 0.16093 0.16197 0.17048 0.17147 Eigenvalues --- 0.17859 0.18944 0.20298 0.22058 0.22241 Eigenvalues --- 0.22716 0.23056 0.23262 0.23959 0.24178 Eigenvalues --- 0.24434 0.24699 0.24854 0.25009 0.25043 Eigenvalues --- 0.25164 0.25657 0.25863 0.26770 0.27147 Eigenvalues --- 0.28112 0.28892 0.29637 0.31021 0.31763 Eigenvalues --- 0.32453 0.33232 0.33717 0.34457 0.34511 Eigenvalues --- 0.34530 0.34615 0.34787 0.35238 0.35390 Eigenvalues --- 0.35402 0.35428 0.35469 0.35508 0.35544 Eigenvalues --- 0.35620 0.35637 0.35825 0.35974 0.36080 Eigenvalues --- 0.36226 0.41308 0.41881 0.42490 0.43006 Eigenvalues --- 0.43136 0.44888 0.45102 0.45672 0.46415 Eigenvalues --- 0.46738 0.46969 0.47582 0.47663 0.47770 Eigenvalues --- 0.48838 0.49300 0.49752 0.50697 0.52378 Eigenvalues --- 0.53617 0.54333 0.56019 0.56938 0.61604 Eigenvalues --- 0.64129 0.68408 1.26601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.80589549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20592931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64963 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 -0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 0.00000 0.00000 -0.99422 D11 1.08933 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0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12838 -0.00000 0.00000 -0.00001 -0.00001 -3.12840 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 0.00001 0.00001 3.13097 D112 -0.00672 0.00000 0.00000 0.00001 0.00001 -0.00671 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.384278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721254 2.571816 2 9 0 -3.563305 -1.081515 1.750253 3 9 0 -7.003146 -1.086606 -1.416466 4 8 0 -0.861109 0.263021 -1.266416 5 7 0 -2.108793 2.032585 0.713281 6 7 0 1.543381 -1.030782 0.240095 7 7 0 -1.804682 2.730438 -0.400514 8 7 0 -3.487973 3.731861 0.714524 9 7 0 8.626448 0.976595 -1.667287 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573941 0.260452 12 6 0 -1.411877 0.799737 1.011149 13 6 0 -3.027571 -0.455751 -0.472384 14 6 0 -0.801919 -2.522858 -0.936009 15 6 0 0.473208 -1.397045 0.874657 16 6 0 -3.961896 -0.872442 0.475503 17 6 0 -3.506023 -0.265220 -1.770079 18 6 0 2.642917 -0.977243 1.065329 19 6 0 -5.298926 -1.091090 0.190662 20 6 0 -4.839356 -0.472327 -2.107391 21 6 0 -3.115109 2.640396 1.360370 22 6 0 2.394472 -1.319065 2.371411 23 6 0 -5.715841 -0.882082 -1.115290 24 6 0 3.936046 -0.568144 0.499409 25 6 0 -2.661453 3.737623 -0.355458 26 6 0 5.118836 -0.609007 1.251272 27 6 0 3.995116 -0.122763 -0.828469 28 6 0 6.325087 -0.212429 0.699475 29 6 0 5.196996 0.275439 -1.390865 30 6 0 6.371539 0.234041 -0.628604 31 6 0 7.614827 0.643473 -1.202020 32 1 0 -1.536541 -2.017192 1.023369 33 1 0 -0.351219 1.024848 1.150461 34 1 0 -1.821700 0.405565 1.941218 35 1 0 -0.139623 -2.106755 -1.696442 36 1 0 -1.790437 -2.680083 -1.375180 37 1 0 -0.406717 -3.491403 -0.618886 38 1 0 -1.041927 1.220498 -1.327630 39 1 0 -2.795739 0.047141 -2.527375 40 1 0 -5.987951 -1.412741 0.962331 41 1 0 -5.199575 -0.321569 -3.118698 42 1 0 -3.531530 2.262167 2.283760 43 1 0 3.077076 -1.351398 3.208467 44 1 0 -2.680769 4.500110 -1.121917 45 1 0 5.103962 -0.961090 2.277632 46 1 0 3.079674 -0.093654 -1.408922 47 1 0 7.235616 -0.248608 1.288030 48 1 0 5.233737 0.620494 -2.418764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067100 3.590061 6.182222 2.933816 0.000000 6 N 2.560281 5.325542 8.705770 3.118505 4.790250 7 N 5.927950 4.716942 6.528860 2.779975 1.349082 8 N 7.147248 4.924124 6.333654 4.780940 2.188533 9 N 9.349040 12.825969 15.767178 9.522794 11.046611 10 C 3.857075 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665044 2.951954 6.380744 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905473 14 C 3.915703 4.113238 6.383484 2.806028 5.017982 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387879 5.635757 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656904 21 C 5.947518 3.769020 6.059554 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131820 5.853405 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620265 11.117792 5.178964 6.584042 25 C 7.067911 5.335864 6.576414 4.017952 2.086814 26 C 4.704571 8.709296 12.421247 6.546673 7.714018 27 C 4.969551 8.043554 11.056062 4.891170 6.654340 28 C 6.078418 9.981971 13.523431 7.465399 8.727578 29 C 6.287440 9.404830 12.275964 6.059396 7.803176 30 C 6.763994 10.300038 13.462801 7.260773 8.772197 31 C 8.189154 11.689403 14.721558 8.484714 10.007337 32 H 2.771178 2.347686 6.058263 3.301317 4.101746 33 H 3.279880 3.887674 7.436093 2.584891 2.072613 34 H 3.390618 2.298057 6.352007 3.351413 2.058505 35 H 4.375480 4.965121 6.944569 2.514220 5.178661 36 H 4.786863 3.932787 5.450982 3.088258 5.164519 37 H 3.825543 4.624330 7.066262 3.836856 5.931793 38 H 5.200372 4.596735 6.392711 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595332 4.753418 5.457017 42 H 5.849633 3.386126 6.079314 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175776 6.676116 44 H 8.004249 6.338988 7.069731 4.613563 3.127905 45 H 4.436945 8.684132 12.658759 7.045622 7.964491 46 H 4.894651 7.421956 10.131598 3.959456 5.995401 47 H 6.780631 10.840853 14.517537 8.505522 9.635982 48 H 7.110598 9.882585 12.395971 6.213118 8.106568 6 7 8 9 10 6 N 0.000000 7 N 5.076089 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653128 12.650048 0.000000 10 C 3.219778 2.971847 4.484031 10.357998 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391018 1.545683 13 C 4.661748 3.413565 4.376849 11.802354 1.533383 14 C 3.018269 5.374886 7.004331 10.083404 2.548246 15 C 1.296953 4.883745 6.482460 8.864026 2.551787 16 C 5.512582 4.289722 4.634796 12.902591 2.575382 17 C 5.488476 3.707322 4.706403 12.196291 2.545599 18 C 1.375811 5.973000 7.738639 6.862019 4.427777 19 C 6.842752 5.211843 5.178304 14.200117 3.864622 20 C 6.823628 4.730791 5.240671 13.550681 3.840644 21 C 6.036065 2.196824 1.321908 12.239243 3.590380 22 C 2.313000 6.458710 7.928448 7.772944 4.804336 23 C 7.386169 5.371999 5.440596 14.472755 4.330026 24 C 2.450739 6.681801 8.582096 5.392649 5.533337 25 C 6.385373 1.323068 1.352047 11.694480 4.115735 26 C 3.739552 7.862276 9.654450 4.830679 6.822991 27 C 2.824418 6.477775 8.557779 4.833366 5.586927 28 C 4.872930 8.715709 10.576096 3.508789 7.918814 29 C 4.208937 7.485407 9.581660 3.511291 6.878007 30 C 5.066115 8.551877 10.547450 2.591305 7.948109 31 C 6.461059 9.681166 11.682613 1.162248 9.264827 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940049 2.725273 4.166196 9.409598 2.157530 34 H 4.034933 3.299853 3.917331 11.068477 2.192961 35 H 2.782157 5.277337 7.149380 9.292572 2.821640 36 H 4.055077 5.497628 6.954244 11.043917 2.762719 37 H 3.255056 6.380697 7.965404 10.132137 3.498323 38 H 3.769594 1.929056 4.057152 9.677413 1.932007 39 H 5.258210 3.564521 4.956436 11.492170 2.703829 40 H 7.575519 6.043428 5.725227 15.040095 4.727884 41 H 7.566501 5.313056 5.835534 13.962476 4.710959 42 H 6.385514 3.225927 2.150441 12.848341 3.997232 43 H 3.356522 7.315578 8.669437 7.745195 5.823514 44 H 7.091493 2.102306 2.148093 11.856041 4.950860 45 H 4.102944 8.278237 9.914053 5.632488 7.118230 46 H 2.440833 5.731432 7.891615 5.654987 4.800064 47 H 5.840505 9.667103 11.452878 3.488472 8.900248 48 H 4.838901 7.620009 9.775803 3.493138 7.203205 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159873 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820567 20 C 4.736072 4.805315 2.440510 4.677361 6.162067 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911301 4.563762 6.183124 4.754478 2.436720 23 C 5.067113 5.086686 2.796763 5.183717 6.521458 24 C 4.933953 5.543758 7.031997 5.322560 3.580382 25 C 5.633455 3.472784 4.210950 6.556563 6.140367 26 C 6.164379 6.685240 8.328171 6.595633 4.727018 27 C 5.209634 5.785394 7.039590 5.365032 4.114398 28 C 7.353957 7.809112 9.428928 7.668580 5.973147 29 C 6.571070 7.051366 8.307933 6.635084 5.499451 30 C 7.534305 7.974356 9.425682 7.691131 6.301630 31 C 8.908446 9.295371 10.723866 8.996556 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735697 3.771429 3.741288 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150161 5.083099 3.426089 5.633026 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903508 6.380764 5.604760 43 H 4.946233 5.441166 7.184536 5.796171 3.496981 44 H 6.482103 4.455649 5.010262 7.272325 6.979278 45 H 6.352390 6.867361 8.598825 6.902611 4.858217 46 H 4.552316 5.179664 6.189238 4.603417 3.702328 47 H 8.295292 8.715206 10.415132 8.644104 6.871677 48 H 7.033787 7.480682 8.555461 6.964794 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288954 6.806557 4.478980 4.968646 22 C 6.648108 7.285490 1.372740 7.999751 8.550140 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786317 1.469629 9.254918 9.154905 25 C 4.861517 4.328649 7.237744 5.529103 5.053337 26 C 9.117615 9.145215 2.510049 10.482703 10.510228 27 C 8.097926 7.561351 2.478922 9.399761 8.933406 28 C 10.310567 10.136677 3.778514 11.668274 11.514810 29 C 9.417338 8.728039 3.758380 10.702010 10.089645 30 C 10.450991 9.955825 4.270742 11.773993 11.330046 31 C 11.795447 11.172364 5.699779 13.103942 12.536801 32 H 2.737327 3.840784 4.307101 3.963157 4.805919 33 H 4.134278 4.488498 3.602842 5.466096 5.744433 34 H 2.891723 4.130451 4.755223 4.170795 5.125250 35 H 4.566250 3.837880 4.079915 5.586694 4.992768 36 H 3.377547 2.988434 5.339511 4.157674 3.834870 37 H 4.549279 4.619437 4.296260 5.509136 5.565856 38 H 4.019689 2.911167 4.912677 5.076484 4.230148 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644280 4.777232 7.078287 4.330021 5.335736 43 H 7.566083 8.324836 2.218451 8.906869 9.576064 44 H 5.749552 4.879501 7.945254 6.311825 5.509609 45 H 9.243663 9.539394 2.743480 10.610958 10.878276 46 H 7.330844 6.597824 2.663345 8.588044 7.958787 47 H 11.244271 11.168488 4.655468 12.610660 12.545274 48 H 9.755270 8.808444 4.626447 10.985245 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794534 2.538646 9.791054 0.000000 25 C 2.086570 7.652991 5.590019 7.924482 0.000000 26 C 8.852591 3.030026 11.093486 1.402127 9.055809 27 C 7.936080 3.772590 9.744821 1.401826 7.709490 28 C 9.883961 4.412454 12.195318 2.423649 9.872876 29 C 9.069366 4.954927 10.977514 2.423792 8.649509 30 C 9.987143 5.218169 12.148553 2.801346 9.692504 31 C 11.210935 6.623675 13.417956 4.230403 10.765331 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810966 6.127739 4.619755 3.868349 34 H 2.646650 4.575535 5.115136 6.014862 4.133100 35 H 6.382245 4.856904 5.738621 4.878541 6.504969 36 H 6.127437 5.779513 4.325407 6.384903 6.556329 37 H 6.989406 4.637627 5.936478 5.353094 7.577073 38 H 3.679611 5.651647 5.129465 5.596206 3.147046 39 H 4.684178 7.266561 3.374083 7.406546 4.284263 40 H 4.983932 8.500547 2.161516 9.970625 6.271236 41 H 5.760233 9.423685 2.143443 9.829093 5.527621 42 H 1.081255 6.924623 5.119674 8.182864 3.146343 43 H 7.595592 1.080581 9.809716 2.947933 8.457565 44 H 3.131922 8.474916 6.178972 8.491062 1.081304 45 H 9.020265 2.734644 11.339590 2.163449 9.450541 46 H 7.315691 4.032624 8.835663 2.144818 6.982049 47 H 10.746584 5.075063 13.187778 3.407519 10.795511 48 H 9.384299 5.896531 11.128793 3.407726 8.735430 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133302 8.072625 7.511671 8.386584 33 H 5.709742 4.911600 6.804947 6.148386 6.998994 34 H 7.048151 6.464183 8.264017 7.770573 8.588514 35 H 6.211574 4.667512 7.149921 5.852156 7.001059 36 H 7.676305 6.349127 8.732425 7.586803 8.698698 37 H 6.506722 5.546872 7.603087 6.796076 7.734583 38 H 6.924798 5.236919 7.774016 6.310412 7.511405 39 H 8.794839 7.002204 9.678296 8.076360 9.363719 40 H 11.139578 10.224121 12.374197 11.553810 12.569803 41 H 11.209321 9.477712 12.141178 10.556065 11.849048 42 H 9.172704 8.486711 10.285255 9.676628 10.519787 43 H 2.924131 4.318471 4.259327 5.319259 5.300020 44 H 9.621275 8.125546 10.326225 8.943118 10.019329 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147555 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314897 3.267284 0.000000 34 H 9.949100 2.606438 1.780764 0.000000 35 H 8.242554 3.058884 4.237519 4.730085 0.000000 36 H 9.976723 2.501385 4.709216 4.529978 1.776824 37 H 9.043362 2.479274 4.850792 4.872645 1.774743 38 H 8.676873 4.031684 2.579979 3.457966 3.467100 39 H 10.511520 4.295909 4.523059 4.587542 3.519186 40 H 13.926521 4.492677 6.144101 4.649958 6.461708 41 H 12.992839 5.783570 6.598872 6.127113 5.550930 42 H 11.790339 4.886868 3.595789 2.547120 6.814288 43 H 6.634990 5.148144 4.651358 5.356383 5.914037 44 H 10.994514 6.956057 4.761087 5.185180 7.101983 45 H 4.581163 6.839942 5.913837 7.067228 6.678397 46 H 4.599323 5.561068 4.424084 5.957863 3.807771 47 H 2.672071 8.952579 7.694198 9.104371 8.170308 48 H 2.674057 8.040045 6.640377 8.296675 6.068989 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807059 0.000000 39 H 3.126649 4.676649 2.427346 0.000000 40 H 4.968826 6.162082 6.053183 4.949699 0.000000 41 H 4.497184 6.266450 4.782461 2.502806 4.297323 42 H 6.391015 7.161939 4.508362 5.347405 4.613581 43 H 6.816737 5.600452 6.645073 8.327409 9.339358 44 H 7.239613 8.323979 3.672053 4.670916 7.088254 45 H 7.989413 6.720110 7.451791 9.301070 11.178754 46 H 5.514412 4.931914 4.326800 5.982578 9.464917 47 H 9.719794 8.518057 8.804411 10.736520 13.278705 48 H 7.830830 7.208465 6.398010 8.050653 11.895046 41 42 43 44 45 41 H 0.000000 42 H 6.216479 0.000000 43 H 10.468835 7.588583 0.000000 44 H 5.794834 4.163030 9.281440 0.000000 45 H 11.648701 9.217437 2.264301 10.098696 0.000000 46 H 8.457024 7.930562 4.785625 7.373448 4.294284 47 H 13.193125 11.100761 4.711441 11.255792 2.455787 48 H 10.499113 10.081603 6.340762 8.909131 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978581828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000240 -0.000001314 -0.000000922 2 9 0.000000172 -0.000001159 -0.000000376 3 9 -0.000000022 0.000000356 -0.000000122 4 8 -0.000000142 0.000000658 0.000000163 5 7 -0.000000084 -0.000000530 0.000001167 6 7 0.000000243 -0.000000052 -0.000000669 7 7 -0.000000079 0.000000106 0.000001637 8 7 -0.000000219 -0.000000493 0.000002276 9 7 -0.000000059 0.000001430 0.000000026 10 6 0.000000058 0.000000021 0.000000062 11 6 0.000000110 -0.000000280 -0.000000756 12 6 -0.000000021 -0.000000576 0.000000582 13 6 -0.000000021 0.000000070 0.000000014 14 6 0.000000052 0.000000453 -0.000001269 15 6 -0.000000001 -0.000000435 -0.000000621 16 6 0.000000050 -0.000000513 -0.000000139 17 6 -0.000000098 0.000000749 0.000000088 18 6 0.000000129 -0.000000394 -0.000000561 19 6 0.000000110 -0.000000404 -0.000000216 20 6 -0.000000122 0.000000854 0.000000091 21 6 -0.000000048 -0.000000943 0.000001716 22 6 0.000000249 -0.000001171 -0.000000857 23 6 -0.000000024 0.000000280 -0.000000111 24 6 0.000000019 -0.000000051 -0.000000530 25 6 -0.000000267 -0.000000110 0.000002299 26 6 0.000000076 -0.000000413 -0.000000570 27 6 -0.000000044 0.000000666 -0.000000208 28 6 0.000000095 -0.000000043 -0.000000458 29 6 -0.000000111 0.000001074 -0.000000070 30 6 -0.000000020 0.000000712 -0.000000223 31 6 -0.000000283 0.000001020 0.000000033 32 1 0.000000144 -0.000000667 -0.000000964 33 1 -0.000000039 -0.000000639 0.000000625 34 1 0.000000087 -0.000001178 0.000000381 35 1 0.000000030 0.000000922 -0.000001098 36 1 0.000000066 0.000000646 -0.000001294 37 1 0.000000156 0.000000311 -0.000001809 38 1 -0.000000090 0.000000655 0.000000775 39 1 -0.000000146 0.000001191 0.000000249 40 1 0.000000134 -0.000000874 -0.000000364 41 1 -0.000000173 0.000001388 0.000000182 42 1 -0.000000034 -0.000001455 0.000001514 43 1 0.000000237 -0.000001585 -0.000000914 44 1 -0.000000321 0.000000435 0.000002648 45 1 0.000000185 -0.000000979 -0.000000806 46 1 -0.000000072 0.000000952 -0.000000168 47 1 0.000000086 -0.000000307 -0.000000520 48 1 -0.000000187 0.000001613 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000729 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 0.000000042 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 DE= 2.14D-11 DEPred=-2.38D-11 R=-8.96D-01 Trust test=-8.96D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00145 0.00252 0.00294 0.00363 0.00542 Eigenvalues --- 0.00621 0.00972 0.01227 0.01445 0.01504 Eigenvalues --- 0.01803 0.01895 0.02005 0.02062 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02183 Eigenvalues --- 0.02196 0.02208 0.02213 0.02238 0.02245 Eigenvalues --- 0.02249 0.02271 0.02278 0.02295 0.02456 Eigenvalues --- 0.02469 0.02519 0.02638 0.02895 0.03926 Eigenvalues --- 0.04854 0.04924 0.05419 0.05555 0.05632 Eigenvalues --- 0.05707 0.05853 0.06077 0.06568 0.06586 Eigenvalues --- 0.07022 0.08190 0.08386 0.09307 0.12620 Eigenvalues --- 0.14602 0.15125 0.15310 0.15977 0.15999 Eigenvalues --- 0.16002 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16053 0.16096 0.16195 0.17027 0.17153 Eigenvalues --- 0.17808 0.18946 0.20401 0.22056 0.22258 Eigenvalues --- 0.22712 0.23074 0.23236 0.23927 0.24172 Eigenvalues --- 0.24399 0.24697 0.24862 0.25013 0.25042 Eigenvalues --- 0.25162 0.25672 0.25860 0.26753 0.27141 Eigenvalues --- 0.28071 0.28886 0.29638 0.30953 0.31787 Eigenvalues --- 0.32432 0.33215 0.33737 0.34457 0.34508 Eigenvalues --- 0.34528 0.34610 0.34786 0.35256 0.35354 Eigenvalues --- 0.35401 0.35426 0.35448 0.35503 0.35545 Eigenvalues --- 0.35620 0.35630 0.35825 0.35969 0.36069 Eigenvalues --- 0.36244 0.41289 0.41881 0.42477 0.42983 Eigenvalues --- 0.43106 0.44891 0.44983 0.45668 0.46403 Eigenvalues --- 0.46748 0.46969 0.47598 0.47666 0.47773 Eigenvalues --- 0.48864 0.49264 0.49747 0.50711 0.52348 Eigenvalues --- 0.53601 0.54281 0.55905 0.56896 0.61564 Eigenvalues --- 0.64094 0.68166 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.23717215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45404459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.894490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721243 2.571826 2 9 0 -3.563304 -1.081502 1.750260 3 9 0 -7.003145 -1.086619 -1.416457 4 8 0 -0.861109 0.263012 -1.266419 5 7 0 -2.108792 2.032590 0.713265 6 7 0 1.543380 -1.030781 0.240101 7 7 0 -1.804678 2.730435 -0.400534 8 7 0 -3.487974 3.731864 0.714492 9 7 0 8.626443 0.976610 -1.667281 10 6 0 -1.548772 -0.219159 -0.143083 11 6 0 -0.888389 -1.573939 0.260461 12 6 0 -1.411876 0.799745 1.011141 13 6 0 -3.027571 -0.455754 -0.472381 14 6 0 -0.801919 -2.522864 -0.935994 15 6 0 0.473208 -1.397041 0.874666 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506023 -0.265234 -1.770078 18 6 0 2.642917 -0.977242 1.065333 19 6 0 -5.298925 -1.091089 0.190669 20 6 0 -4.839356 -0.472344 -2.107388 21 6 0 -3.115110 2.640404 1.360346 22 6 0 2.394473 -1.319059 2.371416 23 6 0 -5.715841 -0.882091 -1.115284 24 6 0 3.936046 -0.568145 0.499412 25 6 0 -2.661451 3.737619 -0.355488 26 6 0 5.118849 -0.609081 1.251250 27 6 0 3.995102 -0.122690 -0.828443 28 6 0 6.325099 -0.212499 0.699454 29 6 0 5.196981 0.275516 -1.390837 30 6 0 6.371536 0.234048 -0.628600 31 6 0 7.614823 0.643484 -1.202015 32 1 0 -1.536542 -2.017186 1.023380 33 1 0 -0.351218 1.024856 1.150452 34 1 0 -1.821698 0.405579 1.941214 35 1 0 -0.139622 -2.106766 -1.696429 36 1 0 -1.790437 -2.680091 -1.375165 37 1 0 -0.406717 -3.491407 -0.618865 38 1 0 -1.041924 1.220489 -1.327639 39 1 0 -2.795739 0.047122 -2.527377 40 1 0 -5.987950 -1.412735 0.962341 41 1 0 -5.199575 -0.321593 -3.118696 42 1 0 -3.531534 2.262180 2.283737 43 1 0 3.077078 -1.351384 3.208472 44 1 0 -2.680765 4.500101 -1.121953 45 1 0 5.103985 -0.961230 2.277588 46 1 0 3.079650 -0.093527 -1.408877 47 1 0 7.235638 -0.248736 1.287989 48 1 0 5.233711 0.620630 -2.418716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067105 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705769 3.118505 4.790249 7 N 5.927954 4.716942 6.528864 2.779974 1.349082 8 N 7.147253 4.924122 6.333652 4.780938 2.188533 9 N 9.349038 12.825963 15.767177 9.522791 11.046600 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383482 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020003 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635759 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390010 4.108629 2.353020 4.132122 4.656905 21 C 5.947523 3.769017 6.059551 4.199097 1.341949 22 C 1.711967 5.994779 10.134952 5.131824 5.853410 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620262 11.117791 5.178965 6.584043 25 C 7.067916 5.335863 6.576415 4.017950 2.086813 26 C 4.704571 8.709303 12.421250 6.546686 7.714055 27 C 4.969549 8.043539 11.056056 4.891153 6.654293 28 C 6.078417 9.981977 13.523434 7.465410 8.727607 29 C 6.287438 9.404816 12.275958 6.059380 7.803132 30 C 6.763992 10.300033 13.462800 7.260771 8.772190 31 C 8.189152 11.689398 14.721557 8.484711 10.007327 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279885 3.887673 7.436093 2.584891 2.072613 34 H 3.390622 2.298056 6.352008 3.351413 2.058506 35 H 4.375479 4.965120 6.944569 2.514219 5.178660 36 H 4.786862 3.932788 5.450980 3.088258 5.164519 37 H 3.825540 4.624330 7.066259 3.836855 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849639 3.386121 6.079307 4.871494 2.131499 43 H 2.447902 6.803961 11.093736 6.175779 6.676120 44 H 8.004253 6.338987 7.069734 4.613560 3.127904 45 H 4.436945 8.684148 12.658763 7.045644 7.964560 46 H 4.894648 7.421932 10.131587 3.959418 5.995314 47 H 6.780631 10.840864 14.517542 8.505539 9.636033 48 H 7.110596 9.882564 12.395962 6.213091 8.106496 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653114 12.650035 0.000000 10 C 3.219777 2.971847 4.484029 10.357994 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391009 1.545683 13 C 4.661747 3.413566 4.376846 11.802351 1.533383 14 C 3.018268 5.374885 7.004328 10.083408 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289724 4.634793 12.902588 2.575382 17 C 5.488475 3.707325 4.706400 12.196290 2.545599 18 C 1.375811 5.973002 7.738644 6.862019 4.427778 19 C 6.842750 5.211846 5.178302 14.200114 3.864622 20 C 6.823627 4.730795 5.240668 13.550680 3.840644 21 C 6.036065 2.196824 1.321908 12.239232 3.590378 22 C 2.313000 6.458714 7.928456 7.772942 4.804338 23 C 7.386168 5.372003 5.440593 14.472753 4.330026 24 C 2.450739 6.681800 8.582098 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694465 4.115733 26 C 3.739549 7.862314 9.654497 4.830679 6.823003 27 C 2.824421 6.477722 8.557726 4.833366 5.586910 28 C 4.872928 8.715739 10.576135 3.508789 7.918823 29 C 4.208939 7.485356 9.581607 3.511291 6.877992 30 C 5.066115 8.551868 10.547443 2.591305 7.948107 31 C 6.461059 9.681154 11.682602 1.162248 9.264824 32 H 3.327528 4.963802 6.079068 10.931090 2.143289 33 H 2.940048 2.725271 4.166196 9.409588 2.157530 34 H 4.034932 3.299853 3.917332 11.068468 2.192961 35 H 2.782156 5.277335 7.149377 9.292575 2.821639 36 H 4.055077 5.497627 6.954241 11.043921 2.762719 37 H 3.255055 6.380696 7.965401 10.132144 3.498323 38 H 3.769592 1.929056 4.057150 9.677405 1.932008 39 H 5.258209 3.564524 4.956432 11.492170 2.703829 40 H 7.575517 6.043430 5.725225 15.040092 4.727884 41 H 7.566500 5.313061 5.835531 13.962476 4.710959 42 H 6.385514 3.225927 2.150442 12.848332 3.997229 43 H 3.356522 7.315580 8.669444 7.745191 5.823516 44 H 7.091491 2.102305 2.148093 11.856025 4.950859 45 H 4.102937 8.278306 9.914139 5.632489 7.118250 46 H 2.440840 5.731333 7.891515 5.654987 4.800032 47 H 5.840502 9.667155 11.452945 3.488471 8.900264 48 H 4.838905 7.619925 9.775713 3.493137 7.203181 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834278 4.483823 17 C 3.561995 3.640716 1.396149 3.620051 4.910187 18 C 3.670693 4.427411 5.898386 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820565 20 C 4.736071 4.805316 2.440510 4.677360 6.162065 21 C 4.891699 2.531991 3.598992 6.106010 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067112 5.086686 2.796763 5.183715 6.521457 24 C 4.933953 5.543758 7.031996 5.322559 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164375 6.685268 8.328179 6.595612 4.727016 27 C 5.209637 5.785358 7.039577 5.365055 4.114400 28 C 7.353954 7.809133 9.428935 7.668564 5.973146 29 C 6.571073 7.051333 8.307922 6.635105 5.499453 30 C 7.534305 7.974350 9.425680 7.691132 6.301629 31 C 8.908446 9.295363 10.723863 8.996559 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230137 3.107018 35 H 2.161937 4.171015 3.544627 1.090888 2.736750 36 H 2.170837 4.236393 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619022 5.714860 3.426162 5.380442 7.020256 42 H 5.078944 2.872484 3.903503 6.380761 5.604760 43 H 4.946234 5.441169 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010261 7.272322 6.979277 45 H 6.352382 6.867413 8.598839 6.902573 4.858211 46 H 4.552323 5.179597 6.189215 4.603463 3.702331 47 H 8.295288 8.715243 10.415144 8.644079 6.871674 48 H 7.033792 7.480630 8.555443 6.964829 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720221 4.288951 6.806561 4.478977 4.968642 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154904 25 C 4.861516 4.328649 7.237747 5.529103 5.053337 26 C 9.117622 9.145221 2.510049 10.482709 10.510233 27 C 8.097914 7.561341 2.478921 9.399752 8.933399 28 C 10.310573 10.136683 3.778513 11.668279 11.514814 29 C 9.417327 8.728030 3.758380 10.702001 10.089638 30 C 10.450988 9.955824 4.270741 11.773991 11.330045 31 C 11.795444 11.172363 5.699778 13.103939 12.536800 32 H 2.737324 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891723 4.130452 4.755224 4.170795 5.125250 35 H 4.566250 3.837880 4.079912 5.586694 4.992767 36 H 3.377547 2.988433 5.339509 4.157674 3.834868 37 H 4.549278 4.619435 4.296256 5.509135 5.565854 38 H 4.019690 2.911170 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644274 4.777226 7.078291 4.330014 5.335729 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749552 4.879501 7.945257 6.311826 5.509610 45 H 9.243676 9.539405 2.743478 10.610967 10.878284 46 H 7.330823 6.597806 2.663345 8.588027 7.958774 47 H 11.244282 11.168498 4.655468 12.610668 12.545281 48 H 9.755252 8.808430 4.626447 10.985231 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029962 8.838847 0.000000 24 C 7.794536 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590019 7.924482 0.000000 26 C 8.852634 3.030027 11.093490 1.402127 9.055853 27 C 7.936032 3.772586 9.744813 1.401826 7.709434 28 C 9.883996 4.412454 12.195322 2.423649 9.872913 29 C 9.069319 4.954924 10.977507 2.423791 8.649454 30 C 9.987137 5.218167 12.148552 2.801346 9.692495 31 C 11.210925 6.623673 13.417955 4.230402 10.765319 32 H 4.929357 4.213961 4.829996 5.685374 6.023660 33 H 3.208294 3.810973 6.127739 4.619755 3.868348 34 H 2.646651 4.575539 5.115137 6.014861 4.133100 35 H 6.382243 4.856901 5.738621 4.878539 6.504966 36 H 6.127434 5.779512 4.325406 6.384901 6.556326 37 H 6.989404 4.637623 5.936476 5.353092 7.577071 38 H 3.679609 5.651650 5.129467 5.596205 3.147044 39 H 4.684175 7.266563 3.374083 7.406547 4.284262 40 H 4.983929 8.500546 2.161516 9.970623 6.271237 41 H 5.760230 9.423686 2.143443 9.829093 5.527622 42 H 1.081255 6.924631 5.119667 8.182866 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457569 44 H 3.131922 8.474921 6.178974 8.491062 1.081304 45 H 9.020345 2.734648 11.339598 2.163448 9.450622 46 H 7.315602 4.032619 8.835649 2.144818 6.981945 47 H 10.746644 5.075065 13.187785 3.407519 10.795574 48 H 9.384221 5.896527 11.128782 3.407725 8.735337 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133307 8.072622 7.511675 8.386584 33 H 5.709776 4.911556 6.804973 6.148347 6.998988 34 H 7.048176 6.464150 8.264037 7.770543 8.588507 35 H 6.211553 4.667537 7.149904 5.852178 7.001061 36 H 7.676286 6.349147 8.732410 7.586822 8.698700 37 H 6.506690 5.546908 7.603062 6.796108 7.734586 38 H 6.924819 5.236885 7.774033 6.310381 7.511399 39 H 8.794847 7.002195 9.678302 8.076352 9.363719 40 H 11.139583 10.224111 12.374201 11.553801 12.569800 41 H 11.209325 9.477707 12.141182 10.556061 11.849048 42 H 9.172747 8.486667 10.285290 9.676585 10.519782 43 H 2.924135 4.318465 4.259328 5.319252 5.300016 44 H 9.621321 8.125488 10.326263 8.943058 10.019320 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314888 3.267286 0.000000 34 H 9.949092 2.606439 1.780764 0.000000 35 H 8.242557 3.058884 4.237518 4.730085 0.000000 36 H 9.976726 2.501384 4.709217 4.529979 1.776824 37 H 9.043368 2.479274 4.850792 4.872646 1.774743 38 H 8.676865 4.031684 2.579977 3.457966 3.467099 39 H 10.511519 4.295907 4.523059 4.587543 3.519185 40 H 13.926518 4.492674 6.144101 4.649958 6.461708 41 H 12.992839 5.783567 6.598872 6.127114 5.550929 42 H 11.790331 4.886866 3.595791 2.547121 6.814284 43 H 6.634986 5.148146 4.651363 5.356386 5.914036 44 H 10.994501 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839933 5.913900 7.067277 6.678359 46 H 4.599323 5.561076 4.424003 5.957805 3.807825 47 H 2.672070 8.952574 7.694241 9.104404 8.170281 48 H 2.674057 8.040051 6.640316 8.296628 6.069028 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126646 4.676647 2.427350 0.000000 40 H 4.968826 6.162081 6.053184 4.949699 0.000000 41 H 4.497181 6.266447 4.782464 2.502806 4.297323 42 H 6.391011 7.161936 4.508360 5.347400 4.613574 43 H 6.816736 5.600449 6.645074 8.327410 9.339357 44 H 7.239610 8.323976 3.672051 4.670916 7.088256 45 H 7.989377 6.720050 7.451829 9.301081 11.178763 46 H 5.514454 4.931983 4.326732 5.982560 9.464901 47 H 9.719769 8.518017 8.804441 10.736530 13.278713 48 H 7.830863 7.208518 6.397959 8.050639 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794836 4.163030 9.281444 0.000000 45 H 11.648707 9.217515 2.264314 10.098779 0.000000 46 H 8.457013 7.930480 4.785617 7.373339 4.294283 47 H 13.193132 11.100820 4.711445 11.255857 2.455789 48 H 10.499106 10.081531 6.340754 8.909030 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981698176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3493. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3493. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3146 2913. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000001406 -0.000001017 2 9 0.000000133 -0.000001161 -0.000000300 3 9 -0.000000084 0.000000350 -0.000000133 4 8 -0.000000054 0.000000554 0.000000211 5 7 -0.000000233 -0.000000514 0.000001468 6 7 -0.000000002 -0.000000042 -0.000000562 7 7 -0.000000211 0.000000117 0.000001571 8 7 -0.000000176 -0.000000724 0.000002258 9 7 -0.000000259 0.000001348 0.000000119 10 6 -0.000000021 -0.000000095 0.000000099 11 6 0.000000076 -0.000000119 -0.000000731 12 6 0.000000046 -0.000000661 0.000000516 13 6 -0.000000045 0.000000092 -0.000000228 14 6 0.000000107 0.000000401 -0.000001329 15 6 0.000000254 -0.000000463 -0.000000689 16 6 0.000000068 -0.000000498 -0.000000134 17 6 -0.000000047 0.000000767 0.000000193 18 6 -0.000000023 -0.000000482 -0.000000708 19 6 0.000000047 -0.000000419 -0.000000207 20 6 -0.000000156 0.000000847 0.000000099 21 6 0.000000043 -0.000000967 0.000001647 22 6 0.000000241 -0.000001150 -0.000000691 23 6 0.000000089 0.000000307 -0.000000131 24 6 0.000000154 -0.000000057 -0.000000426 25 6 -0.000000234 0.000000194 0.000002267 26 6 0.000000198 -0.000000352 -0.000000570 27 6 -0.000000081 0.000000686 -0.000000386 28 6 -0.000000078 -0.000000062 -0.000000335 29 6 -0.000000074 0.000001015 -0.000000103 30 6 -0.000000036 0.000000719 -0.000000252 31 6 0.000000005 0.000001135 -0.000000117 32 1 0.000000236 -0.000000644 -0.000000943 33 1 0.000000029 -0.000000639 0.000000654 34 1 0.000000065 -0.000001177 0.000000365 35 1 -0.000000001 0.000000902 -0.000001066 36 1 0.000000077 0.000000645 -0.000001288 37 1 0.000000143 0.000000310 -0.000001824 38 1 -0.000000165 0.000000712 0.000000781 39 1 -0.000000156 0.000001202 0.000000258 40 1 0.000000135 -0.000000883 -0.000000346 41 1 -0.000000176 0.000001389 0.000000175 42 1 0.000000005 -0.000001388 0.000001448 43 1 0.000000285 -0.000001562 -0.000000857 44 1 -0.000000332 0.000000468 0.000002635 45 1 0.000000181 -0.000000934 -0.000000757 46 1 -0.000000076 0.000000923 -0.000000192 47 1 0.000000099 -0.000000284 -0.000000485 48 1 -0.000000199 0.000001601 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000042 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 DE= -3.64D-11 DEPred=-1.89D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00122 0.00210 0.00296 0.00361 0.00554 Eigenvalues --- 0.00627 0.00970 0.01233 0.01442 0.01510 Eigenvalues --- 0.01802 0.01898 0.02008 0.02063 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02197 0.02209 0.02213 0.02238 0.02248 Eigenvalues --- 0.02251 0.02272 0.02279 0.02295 0.02455 Eigenvalues --- 0.02471 0.02520 0.02637 0.02898 0.03931 Eigenvalues --- 0.04884 0.04934 0.05418 0.05559 0.05633 Eigenvalues --- 0.05709 0.05857 0.06098 0.06571 0.06612 Eigenvalues --- 0.07021 0.08228 0.08390 0.09307 0.12658 Eigenvalues --- 0.14689 0.15283 0.15343 0.15981 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16054 0.16101 0.16200 0.17031 0.17151 Eigenvalues --- 0.17892 0.18961 0.20308 0.22059 0.22263 Eigenvalues --- 0.22720 0.23113 0.23263 0.23959 0.24182 Eigenvalues --- 0.24458 0.24707 0.24875 0.25013 0.25054 Eigenvalues --- 0.25168 0.25679 0.25865 0.26769 0.27147 Eigenvalues --- 0.28146 0.28890 0.29632 0.31051 0.31744 Eigenvalues --- 0.32465 0.33225 0.33725 0.34458 0.34508 Eigenvalues --- 0.34537 0.34610 0.34787 0.35234 0.35368 Eigenvalues --- 0.35403 0.35434 0.35461 0.35510 0.35544 Eigenvalues --- 0.35622 0.35631 0.35829 0.35962 0.36079 Eigenvalues --- 0.36232 0.41339 0.41912 0.42506 0.43003 Eigenvalues --- 0.43168 0.44910 0.45169 0.45674 0.46434 Eigenvalues --- 0.46737 0.46963 0.47594 0.47667 0.47772 Eigenvalues --- 0.48843 0.49326 0.49762 0.50688 0.52447 Eigenvalues --- 0.53639 0.54379 0.56056 0.56932 0.61604 Eigenvalues --- 0.64131 0.68392 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.68402099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52842 0.47158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 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-0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D101 -3.13595 0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 0.00000 -0.00000 0.01397 D103 0.00488 0.00000 -0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 -0.00000 0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.324377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721248 2.571821 2 9 0 -3.563305 -1.081509 1.750256 3 9 0 -7.003146 -1.086614 -1.416462 4 8 0 -0.861109 0.263017 -1.266417 5 7 0 -2.108794 2.032588 0.713273 6 7 0 1.543381 -1.030780 0.240099 7 7 0 -1.804680 2.730437 -0.400524 8 7 0 -3.487975 3.731863 0.714507 9 7 0 8.626446 0.976602 -1.667284 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573940 0.260457 12 6 0 -1.411877 0.799742 1.011145 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801919 -2.522861 -0.936001 15 6 0 0.473208 -1.397042 0.874662 16 6 0 -3.961895 -0.872441 0.475505 17 6 0 -3.506023 -0.265227 -1.770079 18 6 0 2.642918 -0.977242 1.065332 19 6 0 -5.298926 -1.091091 0.190665 20 6 0 -4.839356 -0.472336 -2.107390 21 6 0 -3.115111 2.640400 1.360357 22 6 0 2.394473 -1.319062 2.371414 23 6 0 -5.715841 -0.882088 -1.115287 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661452 3.737621 -0.355474 26 6 0 5.118843 -0.609047 1.251260 27 6 0 3.995109 -0.122724 -0.828455 28 6 0 6.325094 -0.212466 0.699464 29 6 0 5.196988 0.275480 -1.390851 30 6 0 6.371538 0.234044 -0.628602 31 6 0 7.614825 0.643478 -1.202018 32 1 0 -1.536541 -2.017188 1.023376 33 1 0 -0.351220 1.024853 1.150457 34 1 0 -1.821701 0.405573 1.941216 35 1 0 -0.139622 -2.106761 -1.696434 36 1 0 -1.790437 -2.680087 -1.375171 37 1 0 -0.406717 -3.491404 -0.618874 38 1 0 -1.041925 1.220493 -1.327634 39 1 0 -2.795739 0.047131 -2.527376 40 1 0 -5.987950 -1.412739 0.962336 41 1 0 -5.199575 -0.321582 -3.118697 42 1 0 -3.531534 2.262174 2.283747 43 1 0 3.077078 -1.351392 3.208469 44 1 0 -2.680767 4.500106 -1.121936 45 1 0 5.103974 -0.961165 2.277609 46 1 0 3.079662 -0.093586 -1.408898 47 1 0 7.235628 -0.248677 1.288008 48 1 0 5.233723 0.620566 -2.418739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608801 4.267310 6.290360 0.000000 5 N 5.067104 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705769 3.118505 4.790250 7 N 5.927953 4.716943 6.528862 2.779975 1.349082 8 N 7.147252 4.924124 6.333653 4.780939 2.188533 9 N 9.349039 12.825966 15.767178 9.522793 11.046607 10 C 3.857077 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635759 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947522 3.769019 6.059552 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131822 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178965 6.584044 25 C 7.067915 5.335865 6.576415 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546680 7.714039 27 C 4.969550 8.043547 11.056059 4.891161 6.654316 28 C 6.078417 9.981975 13.523433 7.465406 8.727595 29 C 6.287439 9.404823 12.275961 6.059388 7.803154 30 C 6.763993 10.300036 13.462801 7.260773 8.772195 31 C 8.189153 11.689401 14.721558 8.484713 10.007334 32 H 2.771179 2.347684 6.058262 3.301317 4.101746 33 H 3.279884 3.887673 7.436093 2.584891 2.072613 34 H 3.390622 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932786 5.450981 3.088258 5.164519 37 H 3.825540 4.624329 7.066260 3.836856 5.931793 38 H 5.200373 4.596736 6.392713 0.976322 2.441927 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849638 3.386124 6.079310 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175778 6.676120 44 H 8.004252 6.338989 7.069734 4.613562 3.127905 45 H 4.436945 8.684141 12.658762 7.045634 7.964529 46 H 4.894650 7.421944 10.131592 3.959436 5.995356 47 H 6.780631 10.840860 14.517540 8.505532 9.636011 48 H 7.110597 9.882574 12.395966 6.213104 8.106532 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653122 12.650042 0.000000 10 C 3.219778 2.971847 4.484030 10.357996 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391015 1.545683 13 C 4.661747 3.413566 4.376848 11.802353 1.533383 14 C 3.018269 5.374886 7.004329 10.083406 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634795 12.902590 2.575382 17 C 5.488476 3.707324 4.706402 12.196291 2.545599 18 C 1.375811 5.973001 7.738643 6.862019 4.427778 19 C 6.842751 5.211845 5.178304 14.200116 3.864622 20 C 6.823628 4.730793 5.240670 13.550680 3.840644 21 C 6.036066 2.196824 1.321908 12.239239 3.590379 22 C 2.313000 6.458713 7.928454 7.772943 4.804338 23 C 7.386169 5.372001 5.440595 14.472754 4.330026 24 C 2.450739 6.681801 8.582099 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694473 4.115734 26 C 3.739551 7.862298 9.654477 4.830679 6.822998 27 C 2.824419 6.477747 8.557752 4.833366 5.586918 28 C 4.872929 8.715726 10.576118 3.508789 7.918819 29 C 4.208938 7.485381 9.581633 3.511291 6.877999 30 C 5.066115 8.551873 10.547448 2.591305 7.948109 31 C 6.461059 9.681161 11.682609 1.162248 9.264826 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940050 2.725272 4.166196 9.409595 2.157530 34 H 4.034933 3.299853 3.917332 11.068474 2.192961 35 H 2.782156 5.277336 7.149379 9.292574 2.821640 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255056 6.380696 7.965403 10.132141 3.498323 38 H 3.769592 1.929056 4.057151 9.677409 1.932008 39 H 5.258210 3.564523 4.956434 11.492170 2.703829 40 H 7.575518 6.043430 5.725227 15.040094 4.727884 41 H 7.566501 5.313059 5.835532 13.962476 4.710960 42 H 6.385515 3.225927 2.150441 12.848339 3.997231 43 H 3.356522 7.315581 8.669443 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856034 4.950860 45 H 4.102940 8.278275 9.914100 5.632488 7.118241 46 H 2.440836 5.731380 7.891562 5.654987 4.800048 47 H 5.840503 9.667132 11.452915 3.488472 8.900257 48 H 4.838903 7.619965 9.775756 3.493138 7.203193 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543760 7.031997 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685256 8.328176 6.595622 4.727017 27 C 5.209636 5.785376 7.039583 5.365045 4.114399 28 C 7.353956 7.809125 9.428932 7.668571 5.973146 29 C 6.571071 7.051350 8.307928 6.635095 5.499452 30 C 7.534305 7.974355 9.425682 7.691131 6.301630 31 C 8.908446 9.295368 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867390 8.598833 6.902591 4.858214 46 H 4.552320 5.179630 6.189226 4.603442 3.702330 47 H 8.295290 8.715227 10.415139 8.644090 6.871675 48 H 7.033789 7.480656 8.555451 6.964813 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806561 4.478979 4.968644 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786318 1.469629 9.254918 9.154905 25 C 4.861517 4.328649 7.237746 5.529104 5.053337 26 C 9.117619 9.145219 2.510049 10.482707 10.510231 27 C 8.097920 7.561346 2.478921 9.399757 8.933403 28 C 10.310571 10.136680 3.778513 11.668277 11.514813 29 C 9.417332 8.728035 3.758380 10.702005 10.089642 30 C 10.450990 9.955825 4.270742 11.773992 11.330046 31 C 11.795446 11.172364 5.699779 13.103941 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130450 4.755226 4.170794 5.125249 35 H 4.566250 3.837880 4.079913 5.586693 4.992768 36 H 3.377546 2.988433 5.339510 4.157673 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777229 7.078291 4.330017 5.335732 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879502 7.945256 6.311826 5.509610 45 H 9.243670 9.539401 2.743479 10.610963 10.878281 46 H 7.330833 6.597815 2.663345 8.588035 7.958781 47 H 11.244277 11.168494 4.655468 12.610665 12.545278 48 H 9.755261 8.808437 4.626447 10.985238 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029964 8.838848 0.000000 24 C 7.794537 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590020 7.924483 0.000000 26 C 8.852616 3.030026 11.093488 1.402127 9.055833 27 C 7.936056 3.772588 9.744817 1.401826 7.709461 28 C 9.883982 4.412454 12.195320 2.423649 9.872897 29 C 9.069343 4.954926 10.977511 2.423791 8.649480 30 C 9.987142 5.218168 12.148553 2.801346 9.692500 31 C 11.210932 6.623674 13.417956 4.230402 10.765326 32 H 4.929358 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810971 6.127738 4.619757 3.868348 34 H 2.646651 4.575539 5.115135 6.014863 4.133100 35 H 6.382244 4.856902 5.738621 4.878540 6.504967 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596206 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284263 40 H 4.983931 8.500547 2.161516 9.970624 6.271238 41 H 5.760231 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119669 8.182867 3.146343 43 H 7.595599 1.080581 9.809717 2.947932 8.457569 44 H 3.131922 8.474920 6.178974 8.491062 1.081304 45 H 9.020309 2.734646 11.339595 2.163448 9.450585 46 H 7.315645 4.032621 8.835656 2.144818 6.981994 47 H 10.746618 5.075064 13.187782 3.407519 10.795546 48 H 9.384259 5.896529 11.128788 3.407726 8.735381 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709762 4.911579 6.804963 6.148367 6.998993 34 H 7.048166 6.464167 8.264030 7.770559 8.588513 35 H 6.211563 4.667525 7.149912 5.852168 7.001060 36 H 7.676295 6.349138 8.732417 7.586813 8.698699 37 H 6.506705 5.546891 7.603074 6.796093 7.734585 38 H 6.924809 5.236901 7.774025 6.310395 7.511402 39 H 8.794843 7.002200 9.678299 8.076356 9.363719 40 H 11.139581 10.224116 12.374200 11.553805 12.569802 41 H 11.209323 9.477709 12.141180 10.556063 11.849048 42 H 9.172729 8.486690 10.285276 9.676607 10.519787 43 H 2.924133 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125516 10.326246 8.943087 10.019325 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314894 3.267284 0.000000 34 H 9.949098 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501385 4.709217 4.529978 1.776824 37 H 9.043365 2.479274 4.850793 4.872645 1.774743 38 H 8.676869 4.031684 2.579978 3.457966 3.467100 39 H 10.511520 4.295908 4.523059 4.587542 3.519186 40 H 13.926520 4.492675 6.144100 4.649957 6.461708 41 H 12.992839 5.783569 6.598872 6.127113 5.550930 42 H 11.790337 4.886868 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651363 5.356388 5.914036 44 H 10.994508 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913872 7.067256 6.678377 46 H 4.599323 5.561073 4.424043 5.957834 3.807800 47 H 2.672071 8.952576 7.694223 9.104391 8.170293 48 H 2.674057 8.040048 6.640346 8.296652 6.069010 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391013 7.161938 4.508362 5.347402 4.613577 43 H 6.816736 5.600450 6.645074 8.327410 9.339358 44 H 7.239612 8.323978 3.672052 4.670916 7.088257 45 H 7.989393 6.720078 7.451811 9.301076 11.178759 46 H 5.514434 4.931951 4.326764 5.982568 9.464909 47 H 9.719781 8.518035 8.804427 10.736526 13.278710 48 H 7.830847 7.208494 6.397983 8.050645 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794836 4.163030 9.281444 0.000000 45 H 11.648705 9.217481 2.264308 10.098741 0.000000 46 H 8.457018 7.930520 4.785621 7.373390 4.294283 47 H 13.193129 11.100795 4.711443 11.255827 2.455788 48 H 10.499110 10.081566 6.340758 8.909078 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979109802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2422 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2816 2588. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000246 -0.000001340 -0.000000931 2 9 0.000000159 -0.000001157 -0.000000334 3 9 -0.000000019 0.000000361 -0.000000121 4 8 -0.000000103 0.000000640 0.000000229 5 7 -0.000000059 -0.000000519 0.000001229 6 7 0.000000160 -0.000000029 -0.000000619 7 7 -0.000000205 0.000000123 0.000001701 8 7 -0.000000209 -0.000000518 0.000002289 9 7 -0.000000162 0.000001391 0.000000074 10 6 0.000000005 -0.000000006 0.000000043 11 6 0.000000084 -0.000000189 -0.000000766 12 6 -0.000000016 -0.000000608 0.000000569 13 6 -0.000000003 0.000000076 -0.000000031 14 6 0.000000095 0.000000444 -0.000001287 15 6 0.000000084 -0.000000503 -0.000000680 16 6 0.000000047 -0.000000505 -0.000000160 17 6 -0.000000090 0.000000756 0.000000113 18 6 0.000000124 -0.000000436 -0.000000612 19 6 0.000000090 -0.000000410 -0.000000218 20 6 -0.000000119 0.000000854 0.000000086 21 6 -0.000000031 -0.000000998 0.000001684 22 6 0.000000232 -0.000001155 -0.000000847 23 6 -0.000000024 0.000000273 -0.000000110 24 6 0.000000053 -0.000000052 -0.000000487 25 6 -0.000000213 -0.000000020 0.000002189 26 6 0.000000003 -0.000000420 -0.000000592 27 6 -0.000000083 0.000000650 -0.000000179 28 6 0.000000033 -0.000000098 -0.000000251 29 6 -0.000000270 0.000001050 -0.000000184 30 6 -0.000000114 0.000000688 -0.000000190 31 6 0.000000121 0.000001156 -0.000000154 32 1 0.000000171 -0.000000654 -0.000000947 33 1 0.000000006 -0.000000657 0.000000633 34 1 0.000000090 -0.000001179 0.000000379 35 1 0.000000016 0.000000908 -0.000001081 36 1 0.000000066 0.000000641 -0.000001294 37 1 0.000000157 0.000000306 -0.000001814 38 1 -0.000000142 0.000000646 0.000000780 39 1 -0.000000151 0.000001203 0.000000244 40 1 0.000000131 -0.000000873 -0.000000364 41 1 -0.000000171 0.000001387 0.000000182 42 1 -0.000000015 -0.000001447 0.000001503 43 1 0.000000245 -0.000001570 -0.000000885 44 1 -0.000000333 0.000000458 0.000002650 45 1 0.000000202 -0.000000964 -0.000000797 46 1 -0.000000064 0.000000958 -0.000000176 47 1 0.000000139 -0.000000306 -0.000000515 48 1 -0.000000162 0.000001642 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000729 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 0.000000034 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 DE= 4.64D-11 DEPred=-1.32D-11 R=-3.50D+00 Trust test=-3.50D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00131 0.00271 0.00301 0.00364 0.00541 Eigenvalues --- 0.00610 0.00972 0.01222 0.01449 0.01504 Eigenvalues --- 0.01802 0.01897 0.02000 0.02063 0.02074 Eigenvalues --- 0.02136 0.02144 0.02173 0.02174 0.02183 Eigenvalues --- 0.02196 0.02208 0.02213 0.02237 0.02244 Eigenvalues --- 0.02249 0.02270 0.02278 0.02295 0.02454 Eigenvalues --- 0.02472 0.02519 0.02647 0.02897 0.03927 Eigenvalues --- 0.04855 0.04925 0.05417 0.05556 0.05631 Eigenvalues --- 0.05709 0.05860 0.06065 0.06569 0.06589 Eigenvalues --- 0.07016 0.08172 0.08386 0.09306 0.12596 Eigenvalues --- 0.14583 0.15114 0.15330 0.15976 0.15999 Eigenvalues --- 0.16002 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16055 0.16096 0.16199 0.17025 0.17152 Eigenvalues --- 0.17779 0.18943 0.20449 0.22058 0.22269 Eigenvalues --- 0.22709 0.23088 0.23230 0.23915 0.24172 Eigenvalues --- 0.24396 0.24702 0.24879 0.25020 0.25053 Eigenvalues --- 0.25170 0.25685 0.25859 0.26735 0.27138 Eigenvalues --- 0.28089 0.28885 0.29633 0.30943 0.31770 Eigenvalues --- 0.32400 0.33203 0.33750 0.34457 0.34507 Eigenvalues --- 0.34537 0.34607 0.34786 0.35248 0.35337 Eigenvalues --- 0.35403 0.35434 0.35447 0.35502 0.35547 Eigenvalues --- 0.35613 0.35628 0.35828 0.35977 0.36057 Eigenvalues --- 0.36256 0.41344 0.42006 0.42482 0.42941 Eigenvalues --- 0.43096 0.44891 0.45021 0.45669 0.46452 Eigenvalues --- 0.46752 0.46972 0.47584 0.47668 0.47775 Eigenvalues --- 0.48871 0.49250 0.49736 0.50703 0.52307 Eigenvalues --- 0.53583 0.54276 0.55870 0.56891 0.61551 Eigenvalues --- 0.64103 0.68100 1.26542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.86425798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31444791D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 -0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 -0.00000 0.00000 -0.00000 -0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00001 0.00001 -3.12838 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.183478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721239 2.571829 2 9 0 -3.563304 -1.081497 1.750262 3 9 0 -7.003145 -1.086622 -1.416456 4 8 0 -0.861108 0.263009 -1.266420 5 7 0 -2.108791 2.032591 0.713260 6 7 0 1.543380 -1.030781 0.240103 7 7 0 -1.804677 2.730434 -0.400540 8 7 0 -3.487974 3.731864 0.714483 9 7 0 8.626442 0.976615 -1.667280 10 6 0 -1.548771 -0.219159 -0.143082 11 6 0 -0.888389 -1.573939 0.260464 12 6 0 -1.411875 0.799746 1.011140 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801920 -2.522866 -0.935989 15 6 0 0.473208 -1.397040 0.874669 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506023 -0.265238 -1.770078 18 6 0 2.642917 -0.977242 1.065335 19 6 0 -5.298925 -1.091089 0.190671 20 6 0 -4.839355 -0.472349 -2.107389 21 6 0 -3.115110 2.640406 1.360340 22 6 0 2.394474 -1.319056 2.371419 23 6 0 -5.715841 -0.882094 -1.115283 24 6 0 3.936046 -0.568145 0.499413 25 6 0 -2.661450 3.737618 -0.355497 26 6 0 5.118853 -0.609105 1.251242 27 6 0 3.995097 -0.122666 -0.828434 28 6 0 6.325103 -0.212521 0.699447 29 6 0 5.196975 0.275542 -1.390829 30 6 0 6.371535 0.234050 -0.628599 31 6 0 7.614822 0.643488 -1.202015 32 1 0 -1.536543 -2.017183 1.023385 33 1 0 -0.351218 1.024858 1.150449 34 1 0 -1.821698 0.405583 1.941213 35 1 0 -0.139623 -2.106771 -1.696424 36 1 0 -1.790438 -2.680095 -1.375158 37 1 0 -0.406718 -3.491409 -0.618857 38 1 0 -1.041923 1.220486 -1.327642 39 1 0 -2.795738 0.047116 -2.527377 40 1 0 -5.987950 -1.412732 0.962343 41 1 0 -5.199574 -0.321602 -3.118697 42 1 0 -3.531534 2.262184 2.283731 43 1 0 3.077078 -1.351377 3.208474 44 1 0 -2.680764 4.500098 -1.121963 45 1 0 5.103992 -0.961275 2.277573 46 1 0 3.079642 -0.093486 -1.408863 47 1 0 7.235646 -0.248777 1.287975 48 1 0 5.233702 0.620674 -2.418702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067105 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705768 3.118504 4.790249 7 N 5.927954 4.716942 6.528865 2.779974 1.349082 8 N 7.147255 4.924120 6.333651 4.780937 2.188533 9 N 9.349038 12.825963 15.767176 9.522789 11.046596 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834249 12 C 3.665049 2.951952 6.380745 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383481 2.806028 5.017981 15 C 1.748712 4.142422 7.825692 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453940 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635760 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947525 3.769016 6.059550 4.199096 1.341949 22 C 1.711967 5.994780 10.134952 5.131823 5.853411 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620262 11.117790 5.178964 6.584042 25 C 7.067916 5.335862 6.576415 4.017950 2.086813 26 C 4.704571 8.709307 12.421251 6.546689 7.714067 27 C 4.969548 8.043535 11.056053 4.891146 6.654278 28 C 6.078417 9.981980 13.523435 7.465413 8.727617 29 C 6.287437 9.404812 12.275955 6.059373 7.803117 30 C 6.763992 10.300033 13.462799 7.260770 8.772187 31 C 8.189152 11.689397 14.721556 8.484710 10.007324 32 H 2.771180 2.347684 6.058259 3.301317 4.101746 33 H 3.279886 3.887673 7.436093 2.584890 2.072613 34 H 3.390622 2.298056 6.352008 3.351413 2.058506 35 H 4.375479 4.965121 6.944568 2.514220 5.178660 36 H 4.786862 3.932788 5.450979 3.088258 5.164519 37 H 3.825539 4.624330 7.066258 3.836856 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849640 3.386119 6.079306 4.871493 2.131499 43 H 2.447902 6.803962 11.093736 6.175778 6.676120 44 H 8.004254 6.338986 7.069734 4.613560 3.127904 45 H 4.436944 8.684154 12.658765 7.045650 7.964581 46 H 4.894648 7.421924 10.131582 3.959405 5.995285 47 H 6.780631 10.840869 14.517544 8.505544 9.636049 48 H 7.110596 9.882558 12.395958 6.213082 8.106473 6 7 8 9 10 6 N 0.000000 7 N 5.076086 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605098 10.653110 12.650031 0.000000 10 C 3.219777 2.971847 4.484029 10.357993 0.000000 11 C 2.491774 4.450185 5.925836 10.037606 1.560251 12 C 3.560739 2.423776 3.604928 10.391007 1.545683 13 C 4.661746 3.413566 4.376845 11.802350 1.533383 14 C 3.018268 5.374886 7.004327 10.083410 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289724 4.634792 12.902587 2.575382 17 C 5.488474 3.707326 4.706400 12.196289 2.545598 18 C 1.375811 5.973002 7.738644 6.862019 4.427778 19 C 6.842750 5.211846 5.178301 14.200113 3.864622 20 C 6.823626 4.730796 5.240668 13.550678 3.840644 21 C 6.036065 2.196825 1.321908 12.239229 3.590377 22 C 2.313000 6.458714 7.928457 7.772941 4.804339 23 C 7.386167 5.372004 5.440592 14.472752 4.330026 24 C 2.450739 6.681799 8.582098 5.392648 5.533336 25 C 6.385371 1.323068 1.352047 11.694461 4.115733 26 C 3.739548 7.862326 9.654512 4.830679 6.823006 27 C 2.824422 6.477704 8.557708 4.833367 5.586904 28 C 4.872927 8.715749 10.576147 3.508789 7.918825 29 C 4.208940 7.485339 9.581589 3.511292 6.877987 30 C 5.066115 8.551864 10.547440 2.591305 7.948105 31 C 6.461059 9.681150 11.682599 1.162248 9.264823 32 H 3.327528 4.963802 6.079067 10.931091 2.143289 33 H 2.940048 2.725271 4.166197 9.409585 2.157530 34 H 4.034931 3.299853 3.917332 11.068465 2.192961 35 H 2.782155 5.277336 7.149377 9.292578 2.821639 36 H 4.055077 5.497627 6.954240 11.043923 2.762719 37 H 3.255055 6.380696 7.965401 10.132147 3.498323 38 H 3.769591 1.929055 4.057149 9.677402 1.932008 39 H 5.258208 3.564525 4.956432 11.492168 2.703829 40 H 7.575517 6.043430 5.725223 15.040091 4.727884 41 H 7.566499 5.313062 5.835531 13.962474 4.710959 42 H 6.385514 3.225927 2.150442 12.848329 3.997228 43 H 3.356522 7.315580 8.669444 7.745190 5.823516 44 H 7.091491 2.102305 2.148093 11.856020 4.950859 45 H 4.102935 8.278328 9.914167 5.632489 7.118256 46 H 2.440842 5.731301 7.891482 5.654988 4.800021 47 H 5.840501 9.667172 11.452966 3.488472 8.900269 48 H 4.838907 7.619897 9.775683 3.493138 7.203173 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834278 4.483823 17 C 3.561995 3.640717 1.396149 3.620050 4.910187 18 C 3.670693 4.427411 5.898385 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820565 20 C 4.736070 4.805316 2.440510 4.677359 6.162065 21 C 4.891699 2.531991 3.598992 6.106010 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183714 6.521457 24 C 4.933953 5.543758 7.031996 5.322559 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164374 6.685277 8.328181 6.595606 4.727015 27 C 5.209638 5.785346 7.039573 5.365063 4.114400 28 C 7.353953 7.809140 9.428936 7.668559 5.973145 29 C 6.571074 7.051323 8.307918 6.635112 5.499453 30 C 7.534305 7.974348 9.425679 7.691134 6.301629 31 C 8.908447 9.295361 10.723862 8.996561 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108505 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230137 3.107018 35 H 2.161937 4.171015 3.544627 1.090888 2.736749 36 H 2.170837 4.236393 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746713 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619021 5.714861 3.426162 5.380441 7.020256 42 H 5.078943 2.872484 3.903501 6.380760 5.604760 43 H 4.946234 5.441169 7.184537 5.796170 3.496981 44 H 6.482101 4.455649 5.010260 7.272322 6.979277 45 H 6.352379 6.867429 8.598843 6.902561 4.858209 46 H 4.552325 5.179575 6.189207 4.603479 3.702332 47 H 8.295286 8.715254 10.415148 8.644071 6.871673 48 H 7.033794 7.480613 8.555436 6.964842 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720219 4.288951 6.806562 4.478976 4.968642 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903836 7.786316 1.469629 9.254916 9.154903 25 C 4.861515 4.328649 7.237747 5.529103 5.053337 26 C 9.117625 9.145223 2.510048 10.482710 10.510234 27 C 8.097910 7.561337 2.478921 9.399748 8.933395 28 C 10.310575 10.136684 3.778513 11.668280 11.514815 29 C 9.417323 8.728026 3.758380 10.701997 10.089635 30 C 10.450987 9.955823 4.270741 11.773990 11.330043 31 C 11.795443 11.172362 5.699778 13.103938 12.536799 32 H 2.737324 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602845 5.466097 5.744433 34 H 2.891723 4.130452 4.755224 4.170795 5.125251 35 H 4.566250 3.837879 4.079911 5.586693 4.992766 36 H 3.377547 2.988432 5.339509 4.157673 3.834866 37 H 4.549278 4.619434 4.296256 5.509134 5.565853 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644272 4.777225 7.078292 4.330012 5.335728 43 H 7.566084 8.324836 2.218450 8.906869 9.576065 44 H 5.749551 4.879501 7.945257 6.311825 5.509610 45 H 9.243680 9.539408 2.743477 10.610971 10.878286 46 H 7.330815 6.597799 2.663345 8.588021 7.958768 47 H 11.244286 11.168500 4.655468 12.610671 12.545283 48 H 9.755246 8.808424 4.626447 10.985226 10.136967 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029962 8.838847 0.000000 24 C 7.794536 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590019 7.924482 0.000000 26 C 8.852648 3.030027 11.093491 1.402126 9.055867 27 C 7.936016 3.772585 9.744810 1.401826 7.709415 28 C 9.884007 4.412454 12.195322 2.423649 9.872924 29 C 9.069304 4.954923 10.977504 2.423791 8.649435 30 C 9.987135 5.218167 12.148551 2.801346 9.692491 31 C 11.210923 6.623673 13.417954 4.230402 10.765315 32 H 4.929356 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810973 6.127739 4.619755 3.868348 34 H 2.646651 4.575539 5.115137 6.014860 4.133100 35 H 6.382242 4.856901 5.738620 4.878539 6.504965 36 H 6.127433 5.779511 4.325405 6.384901 6.556326 37 H 6.989403 4.637622 5.936475 5.353092 7.577071 38 H 3.679609 5.651649 5.129468 5.596204 3.147044 39 H 4.684175 7.266562 3.374083 7.406546 4.284262 40 H 4.983928 8.500547 2.161516 9.970623 6.271236 41 H 5.760230 9.423685 2.143443 9.829092 5.527623 42 H 1.081255 6.924633 5.119666 8.182866 3.146343 43 H 7.595600 1.080581 9.809716 2.947930 8.457569 44 H 3.131922 8.474922 6.178974 8.491061 1.081304 45 H 9.020369 2.734649 11.339600 2.163448 9.450648 46 H 7.315572 4.032617 8.835644 2.144818 6.981910 47 H 10.746663 5.075066 13.187787 3.407519 10.795594 48 H 9.384196 5.896526 11.128778 3.407726 8.735306 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709787 4.911542 6.804981 6.148334 6.998985 34 H 7.048184 6.464139 8.264043 7.770533 8.588506 35 H 6.211546 4.667546 7.149899 5.852186 7.001062 36 H 7.676280 6.349154 8.732406 7.586829 8.698701 37 H 6.506680 5.546920 7.603055 6.796119 7.734588 38 H 6.924825 5.236873 7.774038 6.310370 7.511397 39 H 8.794848 7.002191 9.678303 8.076347 9.363717 40 H 11.139585 10.224108 12.374203 11.553798 12.569800 41 H 11.209325 9.477703 12.141182 10.556057 11.849047 42 H 9.172760 8.486652 10.285301 9.676570 10.519780 43 H 2.924136 4.318463 4.259328 5.319250 5.300015 44 H 9.621335 8.125468 10.326275 8.943039 10.019316 45 H 1.085173 3.402968 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398920 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314885 3.267286 0.000000 34 H 9.949090 2.606438 1.780764 0.000000 35 H 8.242559 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501384 4.709217 4.529979 1.776824 37 H 9.043370 2.479274 4.850792 4.872645 1.774743 38 H 8.676863 4.031684 2.579976 3.457966 3.467100 39 H 10.511518 4.295907 4.523060 4.587543 3.519184 40 H 13.926517 4.492674 6.144101 4.649958 6.461708 41 H 12.992837 5.783566 6.598873 6.127115 5.550928 42 H 11.790329 4.886865 3.595791 2.547121 6.814284 43 H 6.634985 5.148147 4.651363 5.356386 5.914035 44 H 10.994496 6.956056 4.761086 5.185180 7.101980 45 H 4.581164 6.839929 5.913920 7.067293 6.678347 46 H 4.599324 5.561079 4.423976 5.957786 3.807843 47 H 2.672071 8.952573 7.694255 9.104415 8.170273 48 H 2.674057 8.040054 6.640296 8.296613 6.069041 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968826 6.162081 6.053185 4.949699 0.000000 41 H 4.497180 6.266446 4.782465 2.502806 4.297323 42 H 6.391010 7.161935 4.508360 5.347400 4.613572 43 H 6.816736 5.600450 6.645073 8.327410 9.339358 44 H 7.239610 8.323976 3.672051 4.670916 7.088255 45 H 7.989365 6.720031 7.451841 9.301083 11.178767 46 H 5.514468 4.932007 4.326709 5.982552 9.464895 47 H 9.719762 8.518004 8.804450 10.736533 13.278716 48 H 7.830875 7.208537 6.397941 8.050633 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468835 7.588592 0.000000 44 H 5.794837 4.163030 9.281444 0.000000 45 H 11.648708 9.217540 2.264318 10.098805 0.000000 46 H 8.457008 7.930452 4.785614 7.373303 4.294283 47 H 13.193133 11.100839 4.711446 11.255878 2.455790 48 H 10.499101 10.081507 6.340751 8.908997 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982635364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3131. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2318 1851. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 -0.000001408 -0.000001052 2 9 0.000000117 -0.000001158 -0.000000321 3 9 -0.000000097 0.000000348 -0.000000138 4 8 -0.000000035 0.000000519 0.000000178 5 7 -0.000000186 -0.000000603 0.000001506 6 7 0.000000008 -0.000000036 -0.000000498 7 7 -0.000000201 0.000000161 0.000001565 8 7 -0.000000069 -0.000000706 0.000002172 9 7 -0.000000260 0.000001351 0.000000121 10 6 0.000000022 -0.000000113 0.000000127 11 6 0.000000083 -0.000000109 -0.000000703 12 6 0.000000083 -0.000000673 0.000000515 13 6 -0.000000054 0.000000089 -0.000000237 14 6 0.000000093 0.000000391 -0.000001315 15 6 0.000000224 -0.000000446 -0.000000691 16 6 0.000000052 -0.000000514 -0.000000078 17 6 -0.000000052 0.000000770 0.000000172 18 6 -0.000000008 -0.000000469 -0.000000726 19 6 0.000000054 -0.000000416 -0.000000214 20 6 -0.000000187 0.000000844 0.000000094 21 6 0.000000008 -0.000000932 0.000001604 22 6 0.000000256 -0.000001155 -0.000000719 23 6 0.000000125 0.000000316 -0.000000120 24 6 0.000000110 -0.000000062 -0.000000467 25 6 -0.000000368 0.000000242 0.000002320 26 6 0.000000274 -0.000000330 -0.000000614 27 6 -0.000000025 0.000000714 -0.000000408 28 6 -0.000000069 -0.000000028 -0.000000468 29 6 0.000000009 0.000001008 -0.000000009 30 6 -0.000000061 0.000000705 -0.000000232 31 6 -0.000000124 0.000001092 -0.000000061 32 1 0.000000246 -0.000000640 -0.000000952 33 1 0.000000014 -0.000000634 0.000000654 34 1 0.000000047 -0.000001171 0.000000369 35 1 0.000000009 0.000000912 -0.000001082 36 1 0.000000071 0.000000640 -0.000001299 37 1 0.000000142 0.000000306 -0.000001830 38 1 -0.000000185 0.000000718 0.000000791 39 1 -0.000000142 0.000001208 0.000000248 40 1 0.000000141 -0.000000883 -0.000000344 41 1 -0.000000173 0.000001391 0.000000175 42 1 -0.000000008 -0.000001393 0.000001480 43 1 0.000000310 -0.000001568 -0.000000834 44 1 -0.000000325 0.000000439 0.000002659 45 1 0.000000179 -0.000000941 -0.000000710 46 1 -0.000000071 0.000000918 -0.000000196 47 1 0.000000069 -0.000000281 -0.000000487 48 1 -0.000000207 0.000001588 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000729 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 0.000000049 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 DE= -7.50D-11 DEPred=-1.18D-11 R= 6.34D+00 Trust test= 6.34D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00122 0.00210 0.00292 0.00360 0.00554 Eigenvalues --- 0.00629 0.00969 0.01231 0.01446 0.01509 Eigenvalues --- 0.01802 0.01899 0.02007 0.02064 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02183 Eigenvalues --- 0.02198 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02254 0.02272 0.02279 0.02296 0.02455 Eigenvalues --- 0.02472 0.02520 0.02643 0.02898 0.03930 Eigenvalues --- 0.04878 0.04933 0.05414 0.05558 0.05633 Eigenvalues --- 0.05709 0.05860 0.06100 0.06569 0.06610 Eigenvalues --- 0.07021 0.08224 0.08389 0.09309 0.12643 Eigenvalues --- 0.14692 0.15216 0.15327 0.15981 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16055 0.16092 0.16201 0.17040 0.17152 Eigenvalues --- 0.17882 0.18952 0.20338 0.22059 0.22254 Eigenvalues --- 0.22713 0.23065 0.23265 0.23960 0.24176 Eigenvalues --- 0.24459 0.24704 0.24883 0.25019 0.25053 Eigenvalues --- 0.25174 0.25675 0.25865 0.26773 0.27144 Eigenvalues --- 0.28116 0.28886 0.29635 0.31036 0.31740 Eigenvalues --- 0.32423 0.33224 0.33713 0.34458 0.34511 Eigenvalues --- 0.34534 0.34607 0.34785 0.35237 0.35389 Eigenvalues --- 0.35402 0.35431 0.35469 0.35514 0.35546 Eigenvalues --- 0.35617 0.35630 0.35824 0.35977 0.36079 Eigenvalues --- 0.36231 0.41309 0.41904 0.42497 0.43002 Eigenvalues --- 0.43113 0.44882 0.45104 0.45677 0.46436 Eigenvalues --- 0.46755 0.47017 0.47612 0.47667 0.47781 Eigenvalues --- 0.48843 0.49323 0.49737 0.50697 0.52422 Eigenvalues --- 0.53639 0.54371 0.56049 0.56940 0.61563 Eigenvalues --- 0.64142 0.68363 1.26651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.11298376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45319 0.54681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 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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=-1.371197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721252 2.571823 2 9 0 -3.563304 -1.081502 1.750260 3 9 0 -7.003147 -1.086614 -1.416456 4 8 0 -0.861109 0.263009 -1.266421 5 7 0 -2.108789 2.032589 0.713264 6 7 0 1.543380 -1.030781 0.240101 7 7 0 -1.804675 2.730434 -0.400536 8 7 0 -3.487967 3.731866 0.714493 9 7 0 8.626441 0.976617 -1.667279 10 6 0 -1.548772 -0.219161 -0.143083 11 6 0 -0.888389 -1.573942 0.260460 12 6 0 -1.411875 0.799742 1.011140 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801921 -2.522867 -0.935995 15 6 0 0.473208 -1.397044 0.874665 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506024 -0.265234 -1.770078 18 6 0 2.642917 -0.977244 1.065333 19 6 0 -5.298926 -1.091087 0.190670 20 6 0 -4.839358 -0.472342 -2.107388 21 6 0 -3.115104 2.640406 1.360347 22 6 0 2.394473 -1.319066 2.371415 23 6 0 -5.715842 -0.882089 -1.115283 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661445 3.737620 -0.355488 26 6 0 5.118847 -0.609073 1.251252 27 6 0 3.995102 -0.122695 -0.828444 28 6 0 6.325096 -0.212489 0.699457 29 6 0 5.196980 0.275514 -1.390839 30 6 0 6.371534 0.234052 -0.628599 31 6 0 7.614821 0.643490 -1.202014 32 1 0 -1.536543 -2.017187 1.023380 33 1 0 -0.351217 1.024852 1.150451 34 1 0 -1.821699 0.405577 1.941213 35 1 0 -0.139624 -2.106770 -1.696429 36 1 0 -1.790439 -2.680093 -1.375165 37 1 0 -0.406721 -3.491410 -0.618865 38 1 0 -1.041923 1.220486 -1.327640 39 1 0 -2.795740 0.047122 -2.527377 40 1 0 -5.987951 -1.412732 0.962342 41 1 0 -5.199577 -0.321590 -3.118695 42 1 0 -3.531528 2.262184 2.283739 43 1 0 3.077078 -1.351393 3.208470 44 1 0 -2.680759 4.500101 -1.121953 45 1 0 5.103982 -0.961217 2.277592 46 1 0 3.079651 -0.093537 -1.408881 47 1 0 7.235635 -0.248720 1.287994 48 1 0 5.233711 0.620623 -2.418719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067109 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118503 4.790246 7 N 5.927957 4.716943 6.528863 2.779975 1.349082 8 N 7.147257 4.924125 6.333655 4.780939 2.188533 9 N 9.349038 12.825962 15.767177 9.522790 11.046593 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665052 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825693 3.020004 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244771 9.960812 4.387881 5.635757 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769020 6.059553 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131825 5.853411 23 C 7.483952 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620262 11.117791 5.178963 6.584039 25 C 7.067919 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709302 12.421250 6.546684 7.714047 27 C 4.969549 8.043539 11.056056 4.891152 6.654292 28 C 6.078417 9.981975 13.523434 7.465408 8.727599 29 C 6.287438 9.404816 12.275958 6.059379 7.803129 30 C 6.763992 10.300032 13.462800 7.260770 8.772184 31 C 8.189153 11.689397 14.721557 8.484710 10.007322 32 H 2.771179 2.347685 6.058261 3.301317 4.101747 33 H 3.279889 3.887673 7.436093 2.584892 2.072613 34 H 3.390626 2.298056 6.352006 3.351413 2.058505 35 H 4.375477 4.965121 6.944570 2.514220 5.178661 36 H 4.786860 3.932788 5.450982 3.088257 5.164519 37 H 3.825537 4.624330 7.066260 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849643 3.386125 6.079311 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175780 6.676122 44 H 8.004257 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684146 12.658763 7.045641 7.964550 46 H 4.894649 7.421933 10.131588 3.959420 5.995316 47 H 6.780631 10.840862 14.517542 8.505537 9.636023 48 H 7.110597 9.882565 12.395962 6.213091 8.106496 6 7 8 9 10 6 N 0.000000 7 N 5.076083 0.000000 8 N 6.944228 2.253803 0.000000 9 N 7.605097 10.653107 12.650024 0.000000 10 C 3.219776 2.971847 4.484031 10.357993 0.000000 11 C 2.491774 4.450185 5.925837 10.037606 1.560251 12 C 3.560737 2.423776 3.604928 10.391006 1.545683 13 C 4.661746 3.413566 4.376849 11.802350 1.533383 14 C 3.018270 5.374886 7.004330 10.083411 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289724 4.634797 12.902587 2.575382 17 C 5.488475 3.707325 4.706403 12.196289 2.545599 18 C 1.375811 5.972999 7.738640 6.862019 4.427777 19 C 6.842750 5.211846 5.178305 14.200114 3.864622 20 C 6.823627 4.730794 5.240671 13.550679 3.840644 21 C 6.036061 2.196824 1.321908 12.239224 3.590379 22 C 2.313000 6.458715 7.928456 7.772942 4.804339 23 C 7.386168 5.372002 5.440596 14.472753 4.330026 24 C 2.450739 6.681795 8.582092 5.392648 5.533335 25 C 6.385368 1.323068 1.352047 11.694456 4.115735 26 C 3.739549 7.862306 9.654486 4.830679 6.823001 27 C 2.824421 6.477720 8.557723 4.833367 5.586910 28 C 4.872928 8.715731 10.576123 3.508789 7.918820 29 C 4.208939 7.485353 9.581602 3.511291 6.877991 30 C 5.066115 8.551862 10.547434 2.591305 7.948105 31 C 6.461059 9.681147 11.682593 1.162248 9.264823 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940045 2.725272 4.166196 9.409584 2.157530 34 H 4.034930 3.299853 3.917332 11.068465 2.192961 35 H 2.782157 5.277336 7.149379 9.292578 2.821640 36 H 4.055078 5.497627 6.954243 11.043924 2.762719 37 H 3.255059 6.380696 7.965403 10.132149 3.498323 38 H 3.769590 1.929055 4.057150 9.677401 1.932008 39 H 5.258209 3.564523 4.956434 11.492169 2.703829 40 H 7.575517 6.043430 5.725229 15.040091 4.727884 41 H 7.566500 5.313060 5.835534 13.962476 4.710960 42 H 6.385512 3.225927 2.150441 12.848324 3.997231 43 H 3.356522 7.315583 8.669445 7.745191 5.823517 44 H 7.091487 2.102306 2.148093 11.856015 4.950860 45 H 4.102938 8.278296 9.914126 5.632489 7.118247 46 H 2.440839 5.731336 7.891516 5.654987 4.800033 47 H 5.840502 9.667145 11.452930 3.488472 8.900261 48 H 4.838905 7.619924 9.775710 3.493138 7.203181 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543755 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164375 6.685263 8.328178 6.595616 4.727016 27 C 5.209637 5.785357 7.039577 5.365056 4.114400 28 C 7.353955 7.809128 9.428933 7.668568 5.973146 29 C 6.571073 7.051332 8.307922 6.635106 5.499453 30 C 7.534306 7.974347 9.425679 7.691135 6.301630 31 C 8.908447 9.295359 10.723862 8.996563 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272324 6.979277 45 H 6.352383 6.867406 8.598837 6.902578 4.858212 46 H 4.552322 5.179600 6.189216 4.603462 3.702331 47 H 8.295288 8.715236 10.415142 8.644083 6.871674 48 H 7.033792 7.480630 8.555443 6.964830 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154904 25 C 4.861518 4.328650 7.237744 5.529106 5.053339 26 C 9.117621 9.145221 2.510049 10.482708 10.510233 27 C 8.097914 7.561341 2.478921 9.399752 8.933400 28 C 10.310571 10.136682 3.778513 11.668277 11.514814 29 C 9.417327 8.728030 3.758380 10.702001 10.089639 30 C 10.450987 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172362 5.699779 13.103938 12.536800 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170793 5.125249 35 H 4.566251 3.837881 4.079913 5.586695 4.992769 36 H 3.377548 2.988433 5.339510 4.157675 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644279 4.777229 7.078289 4.330019 5.335733 43 H 7.566084 8.324838 2.218450 8.906870 9.576066 44 H 5.749554 4.879503 7.945254 6.311828 5.509612 45 H 9.243674 9.539404 2.743478 10.610966 10.878283 46 H 7.330824 6.597807 2.663345 8.588028 7.958775 47 H 11.244280 11.168497 4.655468 12.610667 12.545281 48 H 9.755252 8.808430 4.626447 10.985231 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794530 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590021 7.924477 0.000000 26 C 8.852625 3.030027 11.093490 1.402127 9.055843 27 C 7.936029 3.772587 9.744814 1.401826 7.709431 28 C 9.883986 4.412454 12.195321 2.423649 9.872902 29 C 9.069316 4.954925 10.977507 2.423791 8.649449 30 C 9.987130 5.218167 12.148552 2.801346 9.692486 31 C 11.210917 6.623673 13.417955 4.230402 10.765310 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810973 6.127739 4.619751 3.868348 34 H 2.646651 4.575541 5.115135 6.014859 4.133100 35 H 6.382244 4.856901 5.738623 4.878541 6.504967 36 H 6.127436 5.779511 4.325407 6.384903 6.556327 37 H 6.989405 4.637623 5.936477 5.353096 7.577072 38 H 3.679610 5.651650 5.129467 5.596203 3.147045 39 H 4.684177 7.266563 3.374083 7.406546 4.284263 40 H 4.983932 8.500547 2.161516 9.970623 6.271239 41 H 5.760232 9.423687 2.143443 9.829094 5.527623 42 H 1.081255 6.924632 5.119671 8.182861 3.146343 43 H 7.595600 1.080581 9.809717 2.947931 8.457571 44 H 3.131922 8.474922 6.178976 8.491056 1.081304 45 H 9.020333 2.734647 11.339597 2.163448 9.450610 46 H 7.315604 4.032620 8.835650 2.144818 6.981947 47 H 10.746631 5.075065 13.187784 3.407519 10.795560 48 H 9.384219 5.896528 11.128782 3.407726 8.735335 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709770 4.911556 6.804966 6.148346 6.998984 34 H 7.048172 6.464150 8.264032 7.770543 8.588505 35 H 6.211556 4.667538 7.149907 5.852179 7.001063 36 H 7.676290 6.349148 8.732413 7.586823 8.698702 37 H 6.506696 5.546910 7.603069 6.796111 7.734591 38 H 6.924815 5.236884 7.774028 6.310379 7.511396 39 H 8.794846 7.002196 9.678301 8.076352 9.363718 40 H 11.139582 10.224111 12.374200 11.553801 12.569800 41 H 11.209325 9.477707 12.141182 10.556061 11.849048 42 H 9.172738 8.486665 10.285280 9.676581 10.519775 43 H 2.924134 4.318466 4.259327 5.319253 5.300017 44 H 9.621310 8.125485 10.326251 8.943054 10.019310 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314884 3.267285 0.000000 34 H 9.949089 2.606438 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976729 2.501385 4.709216 4.529978 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676862 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587542 3.519187 40 H 13.926518 4.492675 6.144100 4.649956 6.461709 41 H 12.992839 5.783568 6.598873 6.127112 5.550931 42 H 11.790324 4.886869 3.595790 2.547121 6.814287 43 H 6.634986 5.148145 4.651365 5.356389 5.914035 44 H 10.994491 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839933 5.913891 7.067271 6.678363 46 H 4.599323 5.561076 4.424006 5.957807 3.807823 47 H 2.672071 8.952574 7.694233 9.104399 8.170286 48 H 2.674057 8.040051 6.640316 8.296629 6.069028 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508361 5.347403 4.613579 43 H 6.816735 5.600449 6.645076 8.327411 9.339358 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989381 6.720058 7.451824 9.301079 11.178762 46 H 5.514452 4.931982 4.326734 5.982561 9.464902 47 H 9.719774 8.518025 8.804435 10.736529 13.278712 48 H 7.830863 7.208520 6.397958 8.050639 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468837 7.588593 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648707 9.217504 2.264312 10.098766 0.000000 46 H 8.457014 7.930482 4.785618 7.373341 4.294283 47 H 13.193131 11.100808 4.711444 11.255843 2.455789 48 H 10.499106 10.081529 6.340755 8.909028 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980547597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3395 447. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3354 1591. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000282 -0.000001350 -0.000000929 2 9 0.000000159 -0.000001162 -0.000000325 3 9 -0.000000034 0.000000358 -0.000000130 4 8 -0.000000098 0.000000658 0.000000252 5 7 -0.000000042 -0.000000441 0.000001168 6 7 0.000000124 -0.000000036 -0.000000635 7 7 -0.000000251 0.000000091 0.000001756 8 7 -0.000000265 -0.000000508 0.000002300 9 7 -0.000000106 0.000001409 0.000000048 10 6 -0.000000018 0.000000003 0.000000025 11 6 0.000000079 -0.000000198 -0.000000777 12 6 -0.000000009 -0.000000597 0.000000588 13 6 -0.000000019 0.000000058 -0.000000017 14 6 0.000000076 0.000000448 -0.000001270 15 6 0.000000064 -0.000000479 -0.000000693 16 6 0.000000093 -0.000000484 -0.000000216 17 6 -0.000000075 0.000000752 0.000000136 18 6 0.000000157 -0.000000448 -0.000000550 19 6 0.000000070 -0.000000417 -0.000000224 20 6 -0.000000093 0.000000863 0.000000071 21 6 -0.000000010 -0.000001049 0.000001703 22 6 0.000000197 -0.000001150 -0.000000845 23 6 -0.000000022 0.000000268 -0.000000077 24 6 0.000000055 -0.000000053 -0.000000504 25 6 -0.000000119 -0.000000047 0.000002158 26 6 0.000000102 -0.000000397 -0.000000599 27 6 -0.000000013 0.000000682 -0.000000242 28 6 0.000000062 -0.000000004 -0.000000523 29 6 -0.000000037 0.000001051 -0.000000063 30 6 0.000000003 0.000000717 -0.000000227 31 6 -0.000000324 0.000001010 0.000000050 32 1 0.000000176 -0.000000652 -0.000000950 33 1 -0.000000007 -0.000000664 0.000000628 34 1 0.000000092 -0.000001166 0.000000379 35 1 0.000000020 0.000000909 -0.000001088 36 1 0.000000071 0.000000637 -0.000001298 37 1 0.000000162 0.000000301 -0.000001820 38 1 -0.000000148 0.000000631 0.000000769 39 1 -0.000000165 0.000001203 0.000000244 40 1 0.000000132 -0.000000873 -0.000000361 41 1 -0.000000172 0.000001388 0.000000182 42 1 -0.000000020 -0.000001447 0.000001510 43 1 0.000000241 -0.000001572 -0.000000889 44 1 -0.000000345 0.000000469 0.000002654 45 1 0.000000188 -0.000000961 -0.000000777 46 1 -0.000000084 0.000000945 -0.000000180 47 1 0.000000065 -0.000000307 -0.000000519 48 1 -0.000000193 0.000001607 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000026 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 DE= 4.37D-11 DEPred=-1.37D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00124 0.00268 0.00295 0.00365 0.00546 Eigenvalues --- 0.00614 0.00972 0.01222 0.01453 0.01503 Eigenvalues --- 0.01802 0.01897 0.02004 0.02063 0.02074 Eigenvalues --- 0.02136 0.02144 0.02173 0.02175 0.02183 Eigenvalues --- 0.02196 0.02209 0.02213 0.02238 0.02246 Eigenvalues --- 0.02249 0.02271 0.02279 0.02296 0.02454 Eigenvalues --- 0.02474 0.02518 0.02644 0.02899 0.03929 Eigenvalues --- 0.04862 0.04927 0.05423 0.05555 0.05631 Eigenvalues --- 0.05709 0.05864 0.06064 0.06568 0.06586 Eigenvalues --- 0.07018 0.08178 0.08386 0.09308 0.12608 Eigenvalues --- 0.14623 0.15148 0.15335 0.15977 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16056 0.16093 0.16199 0.17042 0.17159 Eigenvalues --- 0.17763 0.18947 0.20500 0.22058 0.22268 Eigenvalues --- 0.22710 0.23086 0.23233 0.23916 0.24170 Eigenvalues --- 0.24398 0.24701 0.24881 0.25027 0.25050 Eigenvalues --- 0.25180 0.25691 0.25861 0.26742 0.27146 Eigenvalues --- 0.28107 0.28881 0.29637 0.30956 0.31781 Eigenvalues --- 0.32417 0.33191 0.33735 0.34457 0.34511 Eigenvalues --- 0.34535 0.34605 0.34784 0.35259 0.35355 Eigenvalues --- 0.35402 0.35428 0.35454 0.35510 0.35546 Eigenvalues --- 0.35620 0.35630 0.35828 0.35974 0.36061 Eigenvalues --- 0.36257 0.41245 0.41887 0.42486 0.42971 Eigenvalues --- 0.43113 0.44900 0.45077 0.45672 0.46416 Eigenvalues --- 0.46757 0.47013 0.47615 0.47667 0.47784 Eigenvalues --- 0.48869 0.49299 0.49719 0.50684 0.52268 Eigenvalues --- 0.53595 0.54281 0.55916 0.56901 0.61560 Eigenvalues --- 0.64118 0.68150 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.70916845D-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= 1.24074729D-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 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12838 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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=-4.335257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721236 2.571831 2 9 0 -3.563305 -1.081496 1.750261 3 9 0 -7.003143 -1.086625 -1.416459 4 8 0 -0.861107 0.263011 -1.266418 5 7 0 -2.108794 2.032592 0.713261 6 7 0 1.543381 -1.030780 0.240104 7 7 0 -1.804678 2.730436 -0.400539 8 7 0 -3.487979 3.731863 0.714481 9 7 0 8.626442 0.976610 -1.667283 10 6 0 -1.548771 -0.219158 -0.143081 11 6 0 -0.888389 -1.573938 0.260466 12 6 0 -1.411877 0.799748 1.011141 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801919 -2.522865 -0.935986 15 6 0 0.473208 -1.397037 0.874670 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506021 -0.265239 -1.770079 18 6 0 2.642918 -0.977241 1.065335 19 6 0 -5.298925 -1.091090 0.190669 20 6 0 -4.839354 -0.472351 -2.107390 21 6 0 -3.115114 2.640406 1.360339 22 6 0 2.394475 -1.319054 2.371419 23 6 0 -5.715839 -0.882096 -1.115285 24 6 0 3.936046 -0.568144 0.499413 25 6 0 -2.661453 3.737618 -0.355497 26 6 0 5.118855 -0.609110 1.251240 27 6 0 3.995097 -0.122662 -0.828433 28 6 0 6.325105 -0.212527 0.699444 29 6 0 5.196975 0.275545 -1.390828 30 6 0 6.371536 0.234048 -0.628600 31 6 0 7.614823 0.643484 -1.202017 32 1 0 -1.536542 -2.017182 1.023387 33 1 0 -0.351220 1.024860 1.150451 34 1 0 -1.821700 0.405585 1.941214 35 1 0 -0.139622 -2.106770 -1.696422 36 1 0 -1.790437 -2.680094 -1.375156 37 1 0 -0.406717 -3.491407 -0.618854 38 1 0 -1.041923 1.220487 -1.327640 39 1 0 -2.795737 0.047116 -2.527377 40 1 0 -5.987950 -1.412734 0.962341 41 1 0 -5.199572 -0.321603 -3.118699 42 1 0 -3.531539 2.262183 2.283729 43 1 0 3.077080 -1.351375 3.208475 44 1 0 -2.680767 4.500098 -1.121963 45 1 0 5.103995 -0.961284 2.277570 46 1 0 3.079641 -0.093477 -1.408860 47 1 0 7.235648 -0.248788 1.287971 48 1 0 5.233701 0.620681 -2.418700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735255 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067107 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325541 8.705768 3.118504 4.790251 7 N 5.927955 4.716942 6.528865 2.779975 1.349082 8 N 7.147256 4.924119 6.333650 4.780937 2.188533 9 N 9.349037 12.825964 15.767175 9.522789 11.046600 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834249 12 C 3.665050 2.951952 6.380745 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915701 4.113237 6.383480 2.806028 5.017981 15 C 1.748712 4.142423 7.825692 3.020003 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453940 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244774 9.960812 4.387880 5.635762 19 C 6.524279 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947526 3.769014 6.059549 4.199096 1.341949 22 C 1.711967 5.994782 10.134953 5.131823 5.853413 23 C 7.483952 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620264 11.117790 5.178963 6.584045 25 C 7.067917 5.335862 6.576415 4.017949 2.086813 26 C 4.704571 8.709310 12.421251 6.546690 7.714073 27 C 4.969548 8.043536 11.056052 4.891145 6.654278 28 C 6.078417 9.981983 13.523435 7.465413 8.727623 29 C 6.287437 9.404813 12.275954 6.059373 7.803119 30 C 6.763992 10.300034 13.462798 7.260770 8.772191 31 C 8.189152 11.689399 14.721555 8.484710 10.007328 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279887 3.887673 7.436093 2.584890 2.072613 34 H 3.390624 2.298056 6.352009 3.351413 2.058506 35 H 4.375479 4.965120 6.944566 2.514220 5.178661 36 H 4.786862 3.932786 5.450977 3.088259 5.164518 37 H 3.825539 4.624330 7.066257 3.836856 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862091 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849643 3.386117 6.079305 4.871493 2.131499 43 H 2.447902 6.803964 11.093737 6.175778 6.676122 44 H 8.004254 6.338986 7.069734 4.613560 3.127904 45 H 4.436945 8.684158 12.658766 7.045651 7.964589 46 H 4.894648 7.421924 10.131581 3.959402 5.995283 47 H 6.780631 10.840872 14.517545 8.505545 9.636056 48 H 7.110595 9.882558 12.395956 6.213080 8.106472 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653113 12.650037 0.000000 10 C 3.219777 2.971847 4.484028 10.357994 0.000000 11 C 2.491774 4.450185 5.925835 10.037605 1.560251 12 C 3.560741 2.423775 3.604928 10.391010 1.545683 13 C 4.661746 3.413566 4.376844 11.802350 1.533383 14 C 3.018268 5.374886 7.004327 10.083409 2.548246 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512581 4.289724 4.634791 12.902587 2.575382 17 C 5.488474 3.707327 4.706398 12.196288 2.545598 18 C 1.375811 5.973003 7.738647 6.862018 4.427779 19 C 6.842750 5.211846 5.178299 14.200114 3.864622 20 C 6.823626 4.730796 5.240666 13.550677 3.840644 21 C 6.036067 2.196824 1.321908 12.239235 3.590376 22 C 2.313000 6.458716 7.928460 7.772941 4.804339 23 C 7.386167 5.372004 5.440591 14.472752 4.330026 24 C 2.450739 6.681801 8.582102 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694466 4.115733 26 C 3.739548 7.862331 9.654520 4.830679 6.823008 27 C 2.824422 6.477704 8.557709 4.833366 5.586904 28 C 4.872927 8.715754 10.576155 3.508789 7.918827 29 C 4.208940 7.485340 9.581591 3.511291 6.877987 30 C 5.066115 8.551868 10.547446 2.591305 7.948106 31 C 6.461059 9.681153 11.682605 1.162248 9.264824 32 H 3.327528 4.963802 6.079066 10.931091 2.143289 33 H 2.940050 2.725271 4.166197 9.409589 2.157530 34 H 4.034933 3.299853 3.917332 11.068469 2.192961 35 H 2.782155 5.277336 7.149376 9.292576 2.821639 36 H 4.055076 5.497628 6.954238 11.043922 2.762719 37 H 3.255054 6.380696 7.965400 10.132145 3.498323 38 H 3.769591 1.929056 4.057149 9.677403 1.932008 39 H 5.258208 3.564526 4.956431 11.492167 2.703829 40 H 7.575517 6.043431 5.725222 15.040092 4.727884 41 H 7.566498 5.313063 5.835530 13.962472 4.710959 42 H 6.385516 3.225927 2.150442 12.848335 3.997228 43 H 3.356522 7.315581 8.669447 7.745189 5.823516 44 H 7.091492 2.102306 2.148093 11.856025 4.950859 45 H 4.102935 8.278335 9.914177 5.632489 7.118258 46 H 2.440843 5.731297 7.891479 5.654987 4.800020 47 H 5.840501 9.667179 11.452976 3.488471 8.900271 48 H 4.838907 7.619896 9.775683 3.493137 7.203173 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834277 4.483824 17 C 3.561995 3.640717 1.396149 3.620049 4.910187 18 C 3.670693 4.427414 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852050 5.820565 20 C 4.736070 4.805316 2.440510 4.677358 6.162065 21 C 4.891699 2.531991 3.598991 6.106009 5.423364 22 C 3.911302 4.563770 6.183127 4.754475 2.436720 23 C 5.067111 5.086686 2.796763 5.183713 6.521457 24 C 4.933953 5.543761 7.031996 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164373 6.685281 8.328183 6.595604 4.727014 27 C 5.209638 5.785347 7.039572 5.365064 4.114401 28 C 7.353953 7.809145 9.428937 7.668557 5.973145 29 C 6.571074 7.051324 8.307917 6.635113 5.499453 30 C 7.534305 7.974352 9.425679 7.691133 6.301629 31 C 8.908446 9.295364 10.723862 8.996560 7.712264 32 H 1.094813 2.819713 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107019 35 H 2.161937 4.171016 3.544626 1.090888 2.736749 36 H 2.170837 4.236393 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934116 40 H 5.150159 5.083099 3.426089 5.633023 6.461772 41 H 5.619021 5.714861 3.426162 5.380440 7.020255 42 H 5.078943 2.872484 3.903500 6.380759 5.604761 43 H 4.946234 5.441171 7.184538 5.796170 3.496981 44 H 6.482101 4.455649 5.010260 7.272322 6.979277 45 H 6.352378 6.867435 8.598845 6.902558 4.858209 46 H 4.552326 5.179574 6.189205 4.603482 3.702333 47 H 8.295286 8.715260 10.415149 8.644068 6.871673 48 H 7.033794 7.480613 8.555435 6.964843 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808522 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720218 4.288949 6.806565 4.478975 4.968641 22 C 6.648111 7.285492 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786316 1.469629 9.254917 9.154903 25 C 4.861515 4.328649 7.237749 5.529103 5.053337 26 C 9.117626 9.145223 2.510048 10.482712 10.510234 27 C 8.097910 7.561336 2.478921 9.399748 8.933394 28 C 10.310576 10.136684 3.778513 11.668281 11.514815 29 C 9.417323 8.728025 3.758380 10.701997 10.089634 30 C 10.450988 9.955822 4.270741 11.773990 11.330043 31 C 11.795444 11.172361 5.699778 13.103938 12.536798 32 H 2.737325 3.840782 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602848 5.466097 5.744433 34 H 2.891723 4.130452 4.755227 4.170795 5.125251 35 H 4.566249 3.837878 4.079911 5.586691 4.992764 36 H 3.377545 2.988431 5.339508 4.157671 3.834865 37 H 4.549277 4.619434 4.296255 5.509133 5.565852 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644271 4.777224 7.078296 4.330010 5.335727 43 H 7.566085 8.324837 2.218450 8.906871 9.576065 44 H 5.749551 4.879501 7.945259 6.311825 5.509611 45 H 9.243683 9.539409 2.743477 10.610973 10.878286 46 H 7.330815 6.597797 2.663345 8.588020 7.958766 47 H 11.244288 11.168501 4.655468 12.610673 12.545283 48 H 9.755246 8.808423 4.626447 10.985225 10.136965 21 22 23 24 25 21 C 0.000000 22 C 6.859677 0.000000 23 C 5.029961 8.838848 0.000000 24 C 7.794540 2.538645 9.791053 0.000000 25 C 2.086570 7.653000 5.590019 7.924485 0.000000 26 C 8.852655 3.030028 11.093492 1.402126 9.055873 27 C 7.936017 3.772585 9.744809 1.401826 7.709415 28 C 9.884015 4.412454 12.195323 2.423649 9.872931 29 C 9.069306 4.954923 10.977503 2.423791 8.649436 30 C 9.987140 5.218166 12.148551 2.801345 9.692496 31 C 11.210928 6.623672 13.417953 4.230402 10.765319 32 H 4.929355 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810975 6.127739 4.619758 3.868348 34 H 2.646651 4.575542 5.115137 6.014864 4.133100 35 H 6.382242 4.856900 5.738618 4.878538 6.504966 36 H 6.127432 5.779511 4.325403 6.384901 6.556326 37 H 6.989402 4.637621 5.936474 5.353091 7.577071 38 H 3.679609 5.651650 5.129468 5.596205 3.147044 39 H 4.684174 7.266562 3.374083 7.406545 4.284262 40 H 4.983927 8.500549 2.161516 9.970624 6.271236 41 H 5.760229 9.423685 2.143443 9.829091 5.527622 42 H 1.081255 6.924637 5.119664 8.182871 3.146343 43 H 7.595603 1.080581 9.809717 2.947930 8.457571 44 H 3.131922 8.474923 6.178974 8.491064 1.081304 45 H 9.020379 2.734649 11.339601 2.163448 9.450656 46 H 7.315570 4.032617 8.835642 2.144818 6.981907 47 H 10.746672 5.075066 13.187788 3.407519 10.795602 48 H 9.384196 5.896526 11.128776 3.407725 8.735305 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709793 4.911543 6.804987 6.148336 6.998989 34 H 7.048189 6.464141 8.264048 7.770535 8.588509 35 H 6.211544 4.667547 7.149897 5.852186 7.001061 36 H 7.676278 6.349155 8.732404 7.586829 8.698700 37 H 6.506676 5.546921 7.603051 6.796120 7.734587 38 H 6.924828 5.236872 7.774040 6.310369 7.511398 39 H 8.794847 7.002189 9.678302 8.076346 9.363716 40 H 11.139587 10.224108 12.374204 11.553798 12.569800 41 H 11.209324 9.477702 12.141181 10.556056 11.849045 42 H 9.172768 8.486654 10.285309 9.676573 10.519786 43 H 2.924136 4.318462 4.259328 5.319250 5.300015 44 H 9.621341 8.125468 10.326281 8.943039 10.019320 45 H 1.085173 3.402968 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314889 3.267285 0.000000 34 H 9.949093 2.606438 1.780764 0.000000 35 H 8.242557 3.058884 4.237519 4.730085 0.000000 36 H 9.976726 2.501384 4.709217 4.529978 1.776824 37 H 9.043368 2.479274 4.850793 4.872645 1.774743 38 H 8.676864 4.031684 2.579977 3.457966 3.467100 39 H 10.511517 4.295907 4.523060 4.587543 3.519183 40 H 13.926518 4.492674 6.144101 4.649958 6.461706 41 H 12.992835 5.783567 6.598873 6.127115 5.550926 42 H 11.790335 4.886864 3.595792 2.547121 6.814283 43 H 6.634984 5.148146 4.651364 5.356389 5.914035 44 H 10.994501 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839929 5.913927 7.067299 6.678344 46 H 4.599323 5.561079 4.423975 5.957785 3.807846 47 H 2.672070 8.952572 7.694261 9.104422 8.170270 48 H 2.674057 8.040054 6.640297 8.296614 6.069042 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968824 6.162079 6.053185 4.949699 0.000000 41 H 4.497179 6.266445 4.782465 2.502806 4.297323 42 H 6.391008 7.161934 4.508360 5.347399 4.613570 43 H 6.816736 5.600449 6.645074 8.327409 9.339360 44 H 7.239610 8.323976 3.672051 4.670916 7.088255 45 H 7.989362 6.720026 7.451844 9.301083 11.178769 46 H 5.514470 4.932011 4.326706 5.982550 9.464895 47 H 9.719759 8.517999 8.804453 10.736532 13.278718 48 H 7.830876 7.208539 6.397940 8.050631 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468835 7.588597 0.000000 44 H 5.794837 4.163030 9.281445 0.000000 45 H 11.648708 9.217550 2.264319 10.098813 0.000000 46 H 8.457006 7.930451 4.785614 7.373299 4.294283 47 H 13.193132 11.100849 4.711447 11.255887 2.455790 48 H 10.499099 10.081508 6.340751 8.908995 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981902764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2727 1896. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000001390 -0.000001028 2 9 0.000000125 -0.000001160 -0.000000325 3 9 -0.000000065 0.000000355 -0.000000129 4 8 -0.000000060 0.000000533 0.000000186 5 7 -0.000000150 -0.000000652 0.000001492 6 7 -0.000000022 -0.000000040 -0.000000498 7 7 -0.000000166 0.000000169 0.000001542 8 7 -0.000000010 -0.000000689 0.000002178 9 7 -0.000000245 0.000001362 0.000000115 10 6 0.000000050 -0.000000111 0.000000105 11 6 0.000000094 -0.000000111 -0.000000684 12 6 0.000000078 -0.000000686 0.000000520 13 6 -0.000000030 0.000000103 -0.000000183 14 6 0.000000103 0.000000403 -0.000001307 15 6 0.000000258 -0.000000463 -0.000000734 16 6 0.000000033 -0.000000522 -0.000000064 17 6 -0.000000083 0.000000767 0.000000129 18 6 -0.000000005 -0.000000448 -0.000000761 19 6 0.000000058 -0.000000412 -0.000000222 20 6 -0.000000182 0.000000843 0.000000101 21 6 -0.000000057 -0.000000874 0.000001603 22 6 0.000000254 -0.000001180 -0.000000716 23 6 0.000000090 0.000000308 -0.000000133 24 6 0.000000083 -0.000000058 -0.000000473 25 6 -0.000000446 0.000000235 0.000002333 26 6 0.000000242 -0.000000357 -0.000000578 27 6 -0.000000060 0.000000708 -0.000000394 28 6 -0.000000039 -0.000000041 -0.000000410 29 6 -0.000000059 0.000001013 -0.000000052 30 6 -0.000000040 0.000000713 -0.000000235 31 6 -0.000000048 0.000001110 -0.000000093 32 1 0.000000223 -0.000000641 -0.000000958 33 1 0.000000014 -0.000000631 0.000000650 34 1 0.000000053 -0.000001177 0.000000372 35 1 0.000000009 0.000000911 -0.000001080 36 1 0.000000067 0.000000639 -0.000001299 37 1 0.000000143 0.000000313 -0.000001828 38 1 -0.000000179 0.000000706 0.000000798 39 1 -0.000000133 0.000001210 0.000000245 40 1 0.000000142 -0.000000879 -0.000000349 41 1 -0.000000170 0.000001391 0.000000181 42 1 -0.000000000 -0.000001410 0.000001477 43 1 0.000000320 -0.000001567 -0.000000819 44 1 -0.000000315 0.000000425 0.000002664 45 1 0.000000173 -0.000000941 -0.000000719 46 1 -0.000000071 0.000000914 -0.000000185 47 1 0.000000081 -0.000000279 -0.000000483 48 1 -0.000000204 0.000001591 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000729 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 0.000000046 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 DE= 4.55D-12 DEPred=-4.34D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00120 0.00220 0.00287 0.00360 0.00551 Eigenvalues --- 0.00626 0.00969 0.01225 0.01449 0.01510 Eigenvalues --- 0.01803 0.01900 0.02006 0.02064 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02198 0.02208 0.02212 0.02239 0.02248 Eigenvalues --- 0.02255 0.02272 0.02279 0.02297 0.02456 Eigenvalues --- 0.02474 0.02520 0.02642 0.02898 0.03929 Eigenvalues --- 0.04871 0.04934 0.05411 0.05558 0.05633 Eigenvalues --- 0.05709 0.05860 0.06099 0.06567 0.06609 Eigenvalues --- 0.07019 0.08237 0.08388 0.09310 0.12629 Eigenvalues --- 0.14692 0.15202 0.15327 0.15981 0.15999 Eigenvalues --- 0.16002 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16056 0.16092 0.16200 0.17051 0.17149 Eigenvalues --- 0.17869 0.18956 0.20349 0.22059 0.22255 Eigenvalues --- 0.22717 0.23076 0.23261 0.23960 0.24179 Eigenvalues --- 0.24445 0.24702 0.24882 0.25020 0.25048 Eigenvalues --- 0.25183 0.25670 0.25866 0.26774 0.27136 Eigenvalues --- 0.28119 0.28884 0.29640 0.31026 0.31729 Eigenvalues --- 0.32425 0.33214 0.33718 0.34457 0.34511 Eigenvalues --- 0.34530 0.34603 0.34784 0.35242 0.35390 Eigenvalues --- 0.35402 0.35433 0.35469 0.35518 0.35546 Eigenvalues --- 0.35620 0.35630 0.35824 0.35963 0.36084 Eigenvalues --- 0.36228 0.41319 0.41909 0.42495 0.43007 Eigenvalues --- 0.43125 0.44869 0.45105 0.45680 0.46403 Eigenvalues --- 0.46738 0.46956 0.47591 0.47668 0.47770 Eigenvalues --- 0.48842 0.49312 0.49720 0.50694 0.52404 Eigenvalues --- 0.53637 0.54348 0.56022 0.56957 0.61549 Eigenvalues --- 0.64146 0.68346 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.79050317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20492422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64963 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 -0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 0.00000 0.00000 -0.99422 D11 1.08934 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0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12838 -0.00000 0.00000 -0.00001 -0.00001 -3.12840 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 0.00001 0.00001 3.13097 D112 -0.00672 0.00000 0.00000 0.00001 0.00001 -0.00671 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.411020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721254 2.571816 2 9 0 -3.563306 -1.081515 1.750253 3 9 0 -7.003146 -1.086607 -1.416466 4 8 0 -0.861109 0.263021 -1.266415 5 7 0 -2.108794 2.032585 0.713282 6 7 0 1.543381 -1.030781 0.240095 7 7 0 -1.804682 2.730438 -0.400514 8 7 0 -3.487974 3.731860 0.714524 9 7 0 8.626448 0.976594 -1.667287 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573941 0.260452 12 6 0 -1.411877 0.799738 1.011149 13 6 0 -3.027571 -0.455751 -0.472384 14 6 0 -0.801919 -2.522857 -0.936010 15 6 0 0.473209 -1.397045 0.874657 16 6 0 -3.961896 -0.872442 0.475502 17 6 0 -3.506023 -0.265220 -1.770079 18 6 0 2.642917 -0.977243 1.065329 19 6 0 -5.298926 -1.091091 0.190661 20 6 0 -4.839356 -0.472327 -2.107391 21 6 0 -3.115109 2.640396 1.360370 22 6 0 2.394472 -1.319065 2.371411 23 6 0 -5.715841 -0.882082 -1.115291 24 6 0 3.936046 -0.568144 0.499409 25 6 0 -2.661454 3.737623 -0.355458 26 6 0 5.118836 -0.609007 1.251272 27 6 0 3.995117 -0.122764 -0.828470 28 6 0 6.325087 -0.212429 0.699475 29 6 0 5.196996 0.275438 -1.390866 30 6 0 6.371539 0.234041 -0.628604 31 6 0 7.614827 0.643472 -1.202021 32 1 0 -1.536540 -2.017192 1.023369 33 1 0 -0.351220 1.024848 1.150461 34 1 0 -1.821700 0.405565 1.941218 35 1 0 -0.139623 -2.106754 -1.696442 36 1 0 -1.790437 -2.680082 -1.375180 37 1 0 -0.406716 -3.491402 -0.618887 38 1 0 -1.041927 1.220498 -1.327629 39 1 0 -2.795739 0.047141 -2.527375 40 1 0 -5.987951 -1.412742 0.962330 41 1 0 -5.199575 -0.321569 -3.118698 42 1 0 -3.531531 2.262166 2.283760 43 1 0 3.077076 -1.351397 3.208467 44 1 0 -2.680769 4.500110 -1.121917 45 1 0 5.103962 -0.961089 2.277633 46 1 0 3.079675 -0.093654 -1.408923 47 1 0 7.235616 -0.248608 1.288030 48 1 0 5.233737 0.620493 -2.418764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067100 3.590061 6.182222 2.933816 0.000000 6 N 2.560281 5.325542 8.705770 3.118505 4.790251 7 N 5.927950 4.716942 6.528860 2.779975 1.349082 8 N 7.147248 4.924124 6.333654 4.780940 2.188533 9 N 9.349040 12.825969 15.767178 9.522795 11.046612 10 C 3.857075 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388827 3.834250 12 C 3.665044 2.951954 6.380744 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905473 14 C 3.915703 4.113238 6.383484 2.806028 5.017982 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387879 5.635757 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656904 21 C 5.947518 3.769020 6.059554 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131820 5.853405 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620265 11.117792 5.178964 6.584043 25 C 7.067911 5.335864 6.576414 4.017952 2.086814 26 C 4.704571 8.709296 12.421247 6.546673 7.714018 27 C 4.969551 8.043554 11.056062 4.891171 6.654341 28 C 6.078418 9.981972 13.523431 7.465400 8.727579 29 C 6.287440 9.404830 12.275964 6.059396 7.803177 30 C 6.763994 10.300038 13.462802 7.260774 8.772198 31 C 8.189154 11.689403 14.721559 8.484714 10.007338 32 H 2.771178 2.347686 6.058263 3.301317 4.101746 33 H 3.279880 3.887674 7.436093 2.584891 2.072613 34 H 3.390618 2.298057 6.352007 3.351413 2.058505 35 H 4.375481 4.965121 6.944569 2.514220 5.178661 36 H 4.786863 3.932787 5.450982 3.088258 5.164519 37 H 3.825543 4.624330 7.066262 3.836856 5.931794 38 H 5.200372 4.596735 6.392711 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595332 4.753418 5.457017 42 H 5.849633 3.386126 6.079314 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175776 6.676116 44 H 8.004249 6.338988 7.069731 4.613563 3.127905 45 H 4.436945 8.684132 12.658759 7.045622 7.964491 46 H 4.894651 7.421957 10.131598 3.959457 5.995402 47 H 6.780631 10.840853 14.517537 8.505522 9.635983 48 H 7.110598 9.882585 12.395971 6.213118 8.106570 6 7 8 9 10 6 N 0.000000 7 N 5.076089 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653130 12.650049 0.000000 10 C 3.219778 2.971847 4.484031 10.357998 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391019 1.545683 13 C 4.661748 3.413565 4.376849 11.802355 1.533383 14 C 3.018269 5.374886 7.004331 10.083404 2.548246 15 C 1.296953 4.883745 6.482460 8.864026 2.551787 16 C 5.512582 4.289722 4.634796 12.902592 2.575382 17 C 5.488476 3.707322 4.706403 12.196292 2.545599 18 C 1.375811 5.973001 7.738640 6.862019 4.427777 19 C 6.842752 5.211843 5.178304 14.200118 3.864622 20 C 6.823628 4.730791 5.240671 13.550681 3.840644 21 C 6.036066 2.196824 1.321908 12.239245 3.590379 22 C 2.313000 6.458710 7.928448 7.772944 4.804336 23 C 7.386169 5.371999 5.440596 14.472755 4.330026 24 C 2.450739 6.681802 8.582097 5.392649 5.533337 25 C 6.385374 1.323068 1.352047 11.694482 4.115735 26 C 3.739552 7.862277 9.654451 4.830679 6.822991 27 C 2.824418 6.477776 8.557781 4.833366 5.586927 28 C 4.872930 8.715710 10.576097 3.508789 7.918814 29 C 4.208937 7.485408 9.581662 3.511291 6.878007 30 C 5.066115 8.551878 10.547452 2.591305 7.948110 31 C 6.461059 9.681167 11.682615 1.162248 9.264828 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940049 2.725273 4.166196 9.409599 2.157530 34 H 4.034933 3.299853 3.917331 11.068477 2.192961 35 H 2.782157 5.277337 7.149380 9.292571 2.821640 36 H 4.055077 5.497628 6.954244 11.043917 2.762719 37 H 3.255055 6.380697 7.965404 10.132137 3.498323 38 H 3.769594 1.929056 4.057152 9.677414 1.932007 39 H 5.258210 3.564521 4.956435 11.492171 2.703829 40 H 7.575519 6.043428 5.725227 15.040096 4.727884 41 H 7.566501 5.313056 5.835534 13.962476 4.710959 42 H 6.385515 3.225927 2.150441 12.848343 3.997232 43 H 3.356522 7.315578 8.669437 7.745195 5.823514 44 H 7.091494 2.102306 2.148093 11.856043 4.950860 45 H 4.102944 8.278237 9.914053 5.632488 7.118230 46 H 2.440833 5.731434 7.891616 5.654987 4.800065 47 H 5.840505 9.667104 11.452878 3.488472 8.900249 48 H 4.838901 7.620010 9.775804 3.493138 7.203206 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159873 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820567 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911301 4.563762 6.183124 4.754478 2.436720 23 C 5.067113 5.086686 2.796763 5.183716 6.521458 24 C 4.933953 5.543759 7.031997 5.322560 3.580382 25 C 5.633455 3.472784 4.210950 6.556563 6.140367 26 C 6.164379 6.685240 8.328171 6.595632 4.727018 27 C 5.209634 5.785394 7.039590 5.365032 4.114398 28 C 7.353957 7.809113 9.428928 7.668579 5.973147 29 C 6.571070 7.051367 8.307934 6.635084 5.499451 30 C 7.534305 7.974357 9.425682 7.691130 6.301630 31 C 8.908446 9.295371 10.723866 8.996556 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735697 3.771429 3.741288 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150161 5.083099 3.426089 5.633026 6.461774 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903508 6.380764 5.604760 43 H 4.946233 5.441166 7.184536 5.796171 3.496981 44 H 6.482103 4.455649 5.010262 7.272325 6.979278 45 H 6.352390 6.867361 8.598825 6.902611 4.858217 46 H 4.552316 5.179665 6.189238 4.603416 3.702328 47 H 8.295292 8.715207 10.415132 8.644104 6.871677 48 H 7.033787 7.480683 8.555461 6.964794 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288954 6.806558 4.478980 4.968646 22 C 6.648108 7.285490 1.372740 7.999751 8.550140 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786317 1.469629 9.254918 9.154905 25 C 4.861516 4.328649 7.237744 5.529103 5.053337 26 C 9.117615 9.145215 2.510049 10.482704 10.510228 27 C 8.097926 7.561351 2.478922 9.399762 8.933406 28 C 10.310567 10.136677 3.778514 11.668274 11.514810 29 C 9.417338 8.728039 3.758380 10.702010 10.089645 30 C 10.450992 9.955826 4.270742 11.773994 11.330046 31 C 11.795448 11.172364 5.699779 13.103942 12.536801 32 H 2.737327 3.840784 4.307101 3.963157 4.805919 33 H 4.134278 4.488498 3.602842 5.466096 5.744433 34 H 2.891723 4.130451 4.755224 4.170795 5.125250 35 H 4.566250 3.837880 4.079915 5.586694 4.992768 36 H 3.377547 2.988434 5.339511 4.157674 3.834870 37 H 4.549279 4.619437 4.296259 5.509136 5.565856 38 H 4.019689 2.911167 4.912677 5.076484 4.230148 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644280 4.777232 7.078287 4.330021 5.335735 43 H 7.566083 8.324836 2.218451 8.906869 9.576064 44 H 5.749552 4.879501 7.945255 6.311825 5.509609 45 H 9.243663 9.539395 2.743480 10.610958 10.878277 46 H 7.330844 6.597824 2.663345 8.588044 7.958788 47 H 11.244271 11.168488 4.655468 12.610660 12.545274 48 H 9.755270 8.808444 4.626447 10.985245 10.136983 21 22 23 24 25 21 C 0.000000 22 C 6.859666 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794535 2.538646 9.791054 0.000000 25 C 2.086570 7.652992 5.590019 7.924483 0.000000 26 C 8.852592 3.030026 11.093486 1.402127 9.055809 27 C 7.936081 3.772590 9.744821 1.401826 7.709491 28 C 9.883962 4.412454 12.195318 2.423649 9.872877 29 C 9.069367 4.954927 10.977514 2.423792 8.649510 30 C 9.987145 5.218169 12.148554 2.801346 9.692505 31 C 11.210936 6.623675 13.417957 4.230403 10.765332 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810966 6.127739 4.619756 3.868349 34 H 2.646650 4.575535 5.115136 6.014862 4.133100 35 H 6.382245 4.856904 5.738621 4.878541 6.504968 36 H 6.127436 5.779513 4.325407 6.384902 6.556328 37 H 6.989406 4.637627 5.936478 5.353094 7.577073 38 H 3.679611 5.651647 5.129464 5.596207 3.147046 39 H 4.684178 7.266561 3.374083 7.406546 4.284263 40 H 4.983932 8.500547 2.161516 9.970625 6.271236 41 H 5.760233 9.423685 2.143443 9.829093 5.527621 42 H 1.081255 6.924623 5.119673 8.182864 3.146343 43 H 7.595593 1.080581 9.809716 2.947933 8.457565 44 H 3.131922 8.474916 6.178972 8.491063 1.081304 45 H 9.020266 2.734644 11.339590 2.163449 9.450542 46 H 7.315693 4.032624 8.835663 2.144818 6.982050 47 H 10.746585 5.075063 13.187778 3.407519 10.795512 48 H 9.384300 5.896531 11.128793 3.407726 8.735432 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133302 8.072625 7.511671 8.386584 33 H 5.709742 4.911601 6.804948 6.148387 6.998995 34 H 7.048151 6.464183 8.264018 7.770574 8.588514 35 H 6.211574 4.667512 7.149920 5.852155 7.001059 36 H 7.676305 6.349126 8.732425 7.586803 8.698698 37 H 6.506722 5.546872 7.603087 6.796075 7.734582 38 H 6.924798 5.236919 7.774017 6.310412 7.511406 39 H 8.794840 7.002205 9.678296 8.076360 9.363720 40 H 11.139578 10.224121 12.374197 11.553810 12.569803 41 H 11.209321 9.477712 12.141178 10.556066 11.849048 42 H 9.172705 8.486712 10.285256 9.676629 10.519788 43 H 2.924131 4.318471 4.259327 5.319259 5.300020 44 H 9.621276 8.125548 10.326226 8.943119 10.019331 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147555 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314898 3.267284 0.000000 34 H 9.949101 2.606438 1.780764 0.000000 35 H 8.242554 3.058884 4.237519 4.730085 0.000000 36 H 9.976723 2.501385 4.709217 4.529978 1.776824 37 H 9.043362 2.479274 4.850792 4.872645 1.774743 38 H 8.676873 4.031684 2.579979 3.457966 3.467100 39 H 10.511520 4.295909 4.523059 4.587542 3.519186 40 H 13.926522 4.492677 6.144101 4.649958 6.461708 41 H 12.992839 5.783570 6.598872 6.127113 5.550930 42 H 11.790340 4.886868 3.595789 2.547120 6.814287 43 H 6.634990 5.148144 4.651359 5.356384 5.914037 44 H 10.994516 6.956057 4.761087 5.185180 7.101983 45 H 4.581163 6.839942 5.913837 7.067228 6.678398 46 H 4.599323 5.561068 4.424085 5.957864 3.807770 47 H 2.672071 8.952579 7.694199 9.104371 8.170308 48 H 2.674057 8.040045 6.640378 8.296676 6.068988 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807059 0.000000 39 H 3.126649 4.676649 2.427346 0.000000 40 H 4.968826 6.162082 6.053183 4.949699 0.000000 41 H 4.497184 6.266450 4.782461 2.502806 4.297323 42 H 6.391015 7.161939 4.508362 5.347405 4.613581 43 H 6.816737 5.600452 6.645073 8.327409 9.339358 44 H 7.239613 8.323978 3.672053 4.670916 7.088254 45 H 7.989413 6.720110 7.451791 9.301070 11.178754 46 H 5.514411 4.931913 4.326801 5.982578 9.464918 47 H 9.719794 8.518057 8.804412 10.736520 13.278705 48 H 7.830829 7.208464 6.398011 8.050653 11.895046 41 42 43 44 45 41 H 0.000000 42 H 6.216479 0.000000 43 H 10.468835 7.588584 0.000000 44 H 5.794834 4.163030 9.281441 0.000000 45 H 11.648701 9.217437 2.264301 10.098697 0.000000 46 H 8.457024 7.930563 4.785625 7.373449 4.294284 47 H 13.193125 11.100762 4.711441 11.255792 2.455787 48 H 10.499114 10.081604 6.340762 8.909133 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978310866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2404 723. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000001314 -0.000000926 2 9 0.000000175 -0.000001157 -0.000000379 3 9 -0.000000019 0.000000357 -0.000000120 4 8 -0.000000142 0.000000663 0.000000163 5 7 -0.000000084 -0.000000531 0.000001166 6 7 0.000000241 -0.000000048 -0.000000672 7 7 -0.000000079 0.000000107 0.000001628 8 7 -0.000000221 -0.000000496 0.000002270 9 7 -0.000000057 0.000001431 0.000000025 10 6 0.000000059 0.000000018 0.000000060 11 6 0.000000107 -0.000000272 -0.000000750 12 6 -0.000000023 -0.000000576 0.000000580 13 6 -0.000000019 0.000000072 0.000000013 14 6 0.000000056 0.000000450 -0.000001271 15 6 0.000000002 -0.000000445 -0.000000621 16 6 0.000000047 -0.000000516 -0.000000132 17 6 -0.000000100 0.000000749 0.000000087 18 6 0.000000123 -0.000000398 -0.000000568 19 6 0.000000114 -0.000000403 -0.000000214 20 6 -0.000000123 0.000000853 0.000000093 21 6 -0.000000048 -0.000000942 0.000001725 22 6 0.000000250 -0.000001169 -0.000000851 23 6 -0.000000027 0.000000280 -0.000000120 24 6 0.000000020 -0.000000048 -0.000000530 25 6 -0.000000266 -0.000000106 0.000002304 26 6 0.000000079 -0.000000416 -0.000000569 27 6 -0.000000045 0.000000669 -0.000000208 28 6 0.000000100 -0.000000039 -0.000000463 29 6 -0.000000104 0.000001074 -0.000000069 30 6 -0.000000018 0.000000712 -0.000000223 31 6 -0.000000293 0.000001016 0.000000038 32 1 0.000000143 -0.000000665 -0.000000964 33 1 -0.000000039 -0.000000639 0.000000625 34 1 0.000000087 -0.000001180 0.000000381 35 1 0.000000029 0.000000922 -0.000001096 36 1 0.000000065 0.000000646 -0.000001294 37 1 0.000000155 0.000000312 -0.000001808 38 1 -0.000000089 0.000000655 0.000000775 39 1 -0.000000146 0.000001191 0.000000250 40 1 0.000000132 -0.000000874 -0.000000365 41 1 -0.000000173 0.000001387 0.000000183 42 1 -0.000000034 -0.000001457 0.000001515 43 1 0.000000239 -0.000001583 -0.000000911 44 1 -0.000000319 0.000000434 0.000002648 45 1 0.000000183 -0.000000979 -0.000000806 46 1 -0.000000073 0.000000951 -0.000000168 47 1 0.000000084 -0.000000306 -0.000000521 48 1 -0.000000188 0.000001612 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000729 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 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= -1.05D-11 DEPred=-2.41D-11 R= 4.34D-01 Trust test= 4.34D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00145 0.00252 0.00293 0.00363 0.00543 Eigenvalues --- 0.00617 0.00971 0.01226 0.01452 0.01506 Eigenvalues --- 0.01803 0.01899 0.02006 0.02063 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02183 Eigenvalues --- 0.02197 0.02208 0.02212 0.02238 0.02247 Eigenvalues --- 0.02251 0.02271 0.02279 0.02296 0.02457 Eigenvalues --- 0.02471 0.02519 0.02653 0.02895 0.03925 Eigenvalues --- 0.04853 0.04928 0.05418 0.05557 0.05632 Eigenvalues --- 0.05708 0.05856 0.06077 0.06568 0.06589 Eigenvalues --- 0.07013 0.08203 0.08387 0.09310 0.12601 Eigenvalues --- 0.14601 0.15091 0.15319 0.15978 0.15999 Eigenvalues --- 0.16002 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16058 0.16095 0.16198 0.17030 0.17155 Eigenvalues --- 0.17818 0.18959 0.20440 0.22057 0.22272 Eigenvalues --- 0.22713 0.23096 0.23235 0.23928 0.24173 Eigenvalues --- 0.24412 0.24700 0.24887 0.25022 0.25051 Eigenvalues --- 0.25182 0.25685 0.25863 0.26758 0.27130 Eigenvalues --- 0.28081 0.28877 0.29642 0.30956 0.31754 Eigenvalues --- 0.32407 0.33198 0.33738 0.34457 0.34509 Eigenvalues --- 0.34528 0.34598 0.34784 0.35260 0.35352 Eigenvalues --- 0.35401 0.35431 0.35450 0.35511 0.35547 Eigenvalues --- 0.35617 0.35627 0.35825 0.35959 0.36074 Eigenvalues --- 0.36246 0.41298 0.41907 0.42482 0.42984 Eigenvalues --- 0.43096 0.44891 0.44971 0.45676 0.46393 Eigenvalues --- 0.46747 0.46954 0.47605 0.47670 0.47774 Eigenvalues --- 0.48869 0.49275 0.49718 0.50709 0.52375 Eigenvalues --- 0.53619 0.54294 0.55905 0.56916 0.61513 Eigenvalues --- 0.64112 0.68110 1.26565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.16718406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45047993D-03 Quartic linear search produced a step of -0.34854. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 -0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 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0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.318606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721265 2.571816 2 9 0 -3.563302 -1.081507 1.750258 3 9 0 -7.003150 -1.086608 -1.416452 4 8 0 -0.861110 0.263011 -1.266422 5 7 0 -2.108787 2.032588 0.713268 6 7 0 1.543379 -1.030780 0.240098 7 7 0 -1.804674 2.730434 -0.400531 8 7 0 -3.487962 3.731867 0.714503 9 7 0 8.626441 0.976619 -1.667277 10 6 0 -1.548772 -0.219161 -0.143085 11 6 0 -0.888390 -1.573943 0.260455 12 6 0 -1.411873 0.799740 1.011141 13 6 0 -3.027572 -0.455754 -0.472382 14 6 0 -0.801922 -2.522864 -0.936003 15 6 0 0.473207 -1.397047 0.874660 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506027 -0.265229 -1.770077 18 6 0 2.642916 -0.977247 1.065331 19 6 0 -5.298926 -1.091087 0.190671 20 6 0 -4.839361 -0.472335 -2.107386 21 6 0 -3.115100 2.640404 1.360354 22 6 0 2.394473 -1.319077 2.371410 23 6 0 -5.715844 -0.882084 -1.115281 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661442 3.737621 -0.355480 26 6 0 5.118840 -0.609041 1.251263 27 6 0 3.995108 -0.122725 -0.828454 28 6 0 6.325090 -0.212457 0.699468 29 6 0 5.196986 0.275483 -1.390848 30 6 0 6.371534 0.234053 -0.628598 31 6 0 7.614821 0.643491 -1.202012 32 1 0 -1.536543 -2.017191 1.023373 33 1 0 -0.351215 1.024848 1.150452 34 1 0 -1.821697 0.405573 1.941212 35 1 0 -0.139624 -2.106766 -1.696436 36 1 0 -1.790440 -2.680088 -1.375174 37 1 0 -0.406722 -3.491409 -0.618876 38 1 0 -1.041924 1.220488 -1.327639 39 1 0 -2.795743 0.047128 -2.527376 40 1 0 -5.987950 -1.412733 0.962343 41 1 0 -5.199582 -0.321581 -3.118692 42 1 0 -3.531522 2.262181 2.283746 43 1 0 3.077078 -1.351413 3.208465 44 1 0 -2.680756 4.500104 -1.121943 45 1 0 5.103971 -0.961157 2.277612 46 1 0 3.079661 -0.093591 -1.408899 47 1 0 7.235624 -0.248663 1.288014 48 1 0 5.233721 0.620569 -2.418736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608806 4.267310 6.290360 0.000000 5 N 5.067112 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325537 8.705770 3.118504 4.790243 7 N 5.927961 4.716944 6.528863 2.779974 1.349082 8 N 7.147261 4.924128 6.333657 4.780939 2.188533 9 N 9.349039 12.825960 15.767179 9.522791 11.046591 10 C 3.857081 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101155 6.359229 2.388828 3.834250 12 C 3.665055 2.951953 6.380743 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915698 4.113239 6.383486 2.806026 5.017981 15 C 1.748712 4.142420 7.825693 3.020005 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244769 9.960813 4.387883 5.635755 19 C 6.524276 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947531 3.769023 6.059555 4.199098 1.341949 22 C 1.711967 5.994777 10.134952 5.131828 5.853413 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620259 11.117792 5.178965 6.584036 25 C 7.067923 5.335867 6.576418 4.017951 2.086813 26 C 4.704571 8.709295 12.421248 6.546680 7.714029 27 C 4.969550 8.043543 11.056060 4.891161 6.654308 28 C 6.078417 9.981969 13.523433 7.465405 8.727583 29 C 6.287439 9.404819 12.275963 6.059387 7.803143 30 C 6.763993 10.300031 13.462802 7.260772 8.772182 31 C 8.189153 11.689395 14.721559 8.484711 10.007319 32 H 2.771178 2.347684 6.058260 3.301317 4.101747 33 H 3.279893 3.887673 7.436093 2.584892 2.072613 34 H 3.390629 2.298055 6.352005 3.351413 2.058505 35 H 4.375476 4.965122 6.944574 2.514219 5.178660 36 H 4.786859 3.932789 5.450984 3.088254 5.164518 37 H 3.825534 4.624330 7.066261 3.836855 5.931793 38 H 5.200380 4.596736 6.392714 0.976322 2.441926 39 H 6.453554 4.490114 4.496863 2.319356 3.862089 40 H 6.927118 2.570883 2.606847 5.836095 5.194245 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849646 3.386129 6.079313 4.871496 2.131499 43 H 2.447902 6.803960 11.093736 6.175784 6.676127 44 H 8.004261 6.338991 7.069736 4.613561 3.127905 45 H 4.436945 8.684136 12.658761 7.045634 7.964519 46 H 4.894650 7.421941 10.131594 3.959437 5.995350 47 H 6.780631 10.840853 14.517539 8.505531 9.635997 48 H 7.110597 9.882570 12.395968 6.213103 8.106520 6 7 8 9 10 6 N 0.000000 7 N 5.076081 0.000000 8 N 6.944225 2.253803 0.000000 9 N 7.605097 10.653106 12.650021 0.000000 10 C 3.219775 2.971847 4.484031 10.357992 0.000000 11 C 2.491774 4.450184 5.925838 10.037605 1.560251 12 C 3.560734 2.423776 3.604929 10.391004 1.545683 13 C 4.661746 3.413566 4.376851 11.802351 1.533383 14 C 3.018272 5.374885 7.004331 10.083411 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512579 4.289725 4.634799 12.902587 2.575382 17 C 5.488476 3.707324 4.706404 12.196291 2.545599 18 C 1.375811 5.972998 7.738638 6.862019 4.427777 19 C 6.842750 5.211846 5.178308 14.200114 3.864622 20 C 6.823629 4.730794 5.240673 13.550682 3.840644 21 C 6.036058 2.196824 1.321908 12.239220 3.590380 22 C 2.313000 6.458718 7.928457 7.772943 4.804340 23 C 7.386168 5.372002 5.440598 14.472754 4.330026 24 C 2.450739 6.681793 8.582088 5.392648 5.533335 25 C 6.385365 1.323068 1.352047 11.694454 4.115735 26 C 3.739551 7.862288 9.654463 4.830679 6.822995 27 C 2.824419 6.477739 8.557741 4.833366 5.586916 28 C 4.872929 8.715714 10.576101 3.508789 7.918816 29 C 4.208937 7.485369 9.581619 3.511291 6.877996 30 C 5.066115 8.551860 10.547431 2.591305 7.948105 31 C 6.461058 9.681146 11.682589 1.162248 9.264822 32 H 3.327528 4.963803 6.079071 10.931090 2.143289 33 H 2.940041 2.725273 4.166195 9.409582 2.157530 34 H 4.034927 3.299853 3.917332 11.068463 2.192961 35 H 2.782159 5.277335 7.149380 9.292578 2.821640 36 H 4.055079 5.497625 6.954244 11.043923 2.762718 37 H 3.255061 6.380695 7.965404 10.132149 3.498323 38 H 3.769589 1.929055 4.057151 9.677402 1.932008 39 H 5.258211 3.564522 4.956435 11.492172 2.703829 40 H 7.575516 6.043431 5.725231 15.040091 4.727884 41 H 7.566502 5.313059 5.835535 13.962479 4.710960 42 H 6.385508 3.225927 2.150441 12.848320 3.997232 43 H 3.356522 7.315588 8.669449 7.745193 5.823519 44 H 7.091485 2.102305 2.148093 11.856013 4.950860 45 H 4.102941 8.278265 9.914086 5.632488 7.118239 46 H 2.440835 5.731374 7.891555 5.654987 4.800046 47 H 5.840504 9.667119 11.452896 3.488472 8.900254 48 H 4.838903 7.619953 9.775742 3.493138 7.203190 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670694 4.427408 5.898386 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820565 20 C 4.736072 4.805315 2.440510 4.677363 6.162067 21 C 4.891701 2.531991 3.598997 6.106013 5.423363 22 C 3.911301 4.563769 6.183127 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543753 7.031996 5.322562 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164377 6.685248 8.328174 6.595625 4.727017 27 C 5.209636 5.785369 7.039583 5.365047 4.114399 28 C 7.353956 7.809116 9.428930 7.668575 5.973147 29 C 6.571071 7.051341 8.307927 6.635098 5.499452 30 C 7.534306 7.974345 9.425680 7.691135 6.301630 31 C 8.908447 9.295358 10.723863 8.996562 7.712264 32 H 1.094813 2.819715 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544629 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771428 3.741288 39 H 3.746714 3.873322 2.128294 3.621140 4.934119 40 H 5.150160 5.083099 3.426089 5.633028 6.461771 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078947 2.872485 3.903508 6.380765 5.604760 43 H 4.946233 5.441174 7.184539 5.796167 3.496981 44 H 6.482102 4.455649 5.010263 7.272323 6.979277 45 H 6.352387 6.867382 8.598831 6.902595 4.858215 46 H 4.552319 5.179625 6.189226 4.603443 3.702329 47 H 8.295290 8.715217 10.415137 8.644095 6.871676 48 H 7.033789 7.480647 8.555450 6.964816 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808525 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142821 2.423865 0.000000 21 C 3.720226 4.288954 6.806555 4.478982 4.968646 22 C 6.648108 7.285493 1.372740 7.999750 8.550143 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786319 1.469629 9.254916 9.154906 25 C 4.861519 4.328651 7.237742 5.529107 5.053339 26 C 9.117616 9.145219 2.510049 10.482704 10.510232 27 C 8.097918 7.561348 2.478921 9.399756 8.933405 28 C 10.310567 10.136681 3.778514 11.668274 11.514814 29 C 9.417330 8.728036 3.758380 10.702004 10.089644 30 C 10.450987 9.955826 4.270742 11.773990 11.330047 31 C 11.795443 11.172364 5.699779 13.103938 12.536803 32 H 2.737324 3.840782 4.307101 3.963154 4.805917 33 H 4.134278 4.488499 3.602840 5.466096 5.744433 34 H 2.891721 4.130449 4.755221 4.170792 5.125248 35 H 4.566253 3.837884 4.079914 5.586697 4.992772 36 H 3.377549 2.988433 5.339511 4.157677 3.834870 37 H 4.549279 4.619436 4.296260 5.509136 5.565856 38 H 4.019691 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598174 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912952 3.399102 1.084079 42 H 3.644281 4.777231 7.078286 4.330021 5.335734 43 H 7.566083 8.324840 2.218450 8.906868 9.576067 44 H 5.749555 4.879503 7.945253 6.311829 5.509612 45 H 9.243667 9.539401 2.743479 10.610960 10.878281 46 H 7.330832 6.597817 2.663345 8.588035 7.958783 47 H 11.244273 11.168494 4.655468 12.610661 12.545279 48 H 9.755259 8.808438 4.626447 10.985237 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794527 2.538645 9.791054 0.000000 25 C 2.086570 7.653000 5.590022 7.924474 0.000000 26 C 8.852603 3.030026 11.093488 1.402127 9.055821 27 C 7.936046 3.772589 9.744818 1.401826 7.709451 28 C 9.883966 4.412454 12.195319 2.423649 9.872882 29 C 9.069330 4.954926 10.977512 2.423791 8.649467 30 C 9.987126 5.218168 12.148553 2.801346 9.692484 31 C 11.210914 6.623674 13.417956 4.230402 10.765308 32 H 4.929360 4.213959 4.829997 5.685374 6.023661 33 H 3.208292 3.810975 6.127738 4.619748 3.868348 34 H 2.646651 4.575541 5.115134 6.014856 4.133100 35 H 6.382245 4.856900 5.738625 4.878542 6.504967 36 H 6.127437 5.779511 4.325409 6.384904 6.556327 37 H 6.989406 4.637621 5.936478 5.353098 7.577072 38 H 3.679610 5.651653 5.129467 5.596203 3.147045 39 H 4.684177 7.266565 3.374083 7.406549 4.284263 40 H 4.983934 8.500545 2.161516 9.970622 6.271241 41 H 5.760232 9.423688 2.143443 9.829096 5.527623 42 H 1.081255 6.924631 5.119673 8.182857 3.146343 43 H 7.595604 1.080581 9.809716 2.947932 8.457576 44 H 3.131922 8.474924 6.178977 8.491053 1.081304 45 H 9.020296 2.734645 11.339593 2.163448 9.450574 46 H 7.315638 4.032622 8.835657 2.144818 6.981987 47 H 10.746601 5.075064 13.187781 3.407519 10.795529 48 H 9.384246 5.896530 11.128789 3.407726 8.735368 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133304 8.072624 7.511673 8.386584 33 H 5.709752 4.911570 6.804952 6.148357 6.998981 34 H 7.048158 6.464160 8.264020 7.770551 8.588503 35 H 6.211566 4.667527 7.149915 5.852170 7.001063 36 H 7.676298 6.349139 8.732421 7.586815 8.698702 37 H 6.506712 5.546896 7.603082 6.796099 7.734592 38 H 6.924806 5.236897 7.774021 6.310390 7.511397 39 H 8.794845 7.002202 9.678301 8.076358 9.363721 40 H 11.139577 10.224114 12.374196 11.553804 12.569799 41 H 11.209325 9.477713 12.141183 10.556067 11.849052 42 H 9.172716 8.486679 10.285260 9.676594 10.519771 43 H 2.924132 4.318469 4.259327 5.319256 5.300018 44 H 9.621288 8.125506 10.326231 8.943073 10.019309 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314882 3.267285 0.000000 34 H 9.949087 2.606439 1.780764 0.000000 35 H 8.242559 3.058884 4.237517 4.730085 0.000000 36 H 9.976728 2.501385 4.709215 4.529978 1.776824 37 H 9.043373 2.479273 4.850792 4.872645 1.774743 38 H 8.676863 4.031684 2.579978 3.457965 3.467099 39 H 10.511522 4.295907 4.523060 4.587541 3.519189 40 H 13.926517 4.492674 6.144100 4.649956 6.461711 41 H 12.992842 5.783567 6.598873 6.127111 5.550934 42 H 11.790320 4.886871 3.595789 2.547121 6.814288 43 H 6.634988 5.148144 4.651369 5.356391 5.914033 44 H 10.994489 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839938 5.913862 7.067248 6.678380 46 H 4.599323 5.561072 4.424036 5.957828 3.807800 47 H 2.672071 8.952577 7.694211 9.104381 8.170298 48 H 2.674057 8.040048 6.640336 8.296644 6.069012 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807058 0.000000 39 H 3.126646 4.676648 2.427349 0.000000 40 H 4.968830 6.162082 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502807 4.297323 42 H 6.391017 7.161940 4.508362 5.347404 4.613582 43 H 6.816734 5.600445 6.645081 8.327414 9.339356 44 H 7.239610 8.323977 3.672052 4.670916 7.088260 45 H 7.989397 6.720086 7.451808 9.301077 11.178755 46 H 5.514434 4.931954 4.326762 5.982572 9.464908 47 H 9.719785 8.518044 8.804422 10.736527 13.278706 48 H 7.830849 7.208499 6.397978 8.050648 11.895038 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468838 7.588595 0.000000 44 H 5.794837 4.163030 9.281452 0.000000 45 H 11.648706 9.217467 2.264306 10.098729 0.000000 46 H 8.457022 7.930513 4.785622 7.373383 4.294283 47 H 13.193131 11.100777 4.711442 11.255811 2.455788 48 H 10.499114 10.081554 6.340758 8.909064 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979454748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2280 79. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000275 -0.000001386 -0.000000892 2 9 0.000000173 -0.000001170 -0.000000276 3 9 -0.000000034 0.000000361 -0.000000131 4 8 -0.000000092 0.000000641 0.000000299 5 7 -0.000000153 -0.000000438 0.000001345 6 7 -0.000000015 -0.000000116 -0.000000610 7 7 -0.000000181 0.000000062 0.000001586 8 7 -0.000000222 -0.000000719 0.000002359 9 7 -0.000000213 0.000001365 0.000000096 10 6 -0.000000055 -0.000000019 -0.000000015 11 6 0.000000105 -0.000000202 -0.000000767 12 6 0.000000023 -0.000000680 0.000000558 13 6 -0.000000013 0.000000075 0.000000005 14 6 0.000000087 0.000000476 -0.000001271 15 6 0.000000188 -0.000000418 -0.000000799 16 6 0.000000124 -0.000000455 -0.000000304 17 6 -0.000000083 0.000000748 0.000000152 18 6 0.000000108 -0.000000450 -0.000000654 19 6 0.000000028 -0.000000425 -0.000000239 20 6 -0.000000056 0.000000870 0.000000070 21 6 -0.000000091 -0.000000872 0.000001661 22 6 0.000000170 -0.000001122 -0.000000753 23 6 -0.000000037 0.000000256 -0.000000051 24 6 0.000000098 -0.000000047 -0.000000454 25 6 -0.000000154 0.000000072 0.000002233 26 6 0.000000101 -0.000000414 -0.000000576 27 6 -0.000000075 0.000000687 -0.000000243 28 6 0.000000031 -0.000000016 -0.000000410 29 6 -0.000000111 0.000001039 -0.000000155 30 6 -0.000000080 0.000000682 -0.000000167 31 6 0.000000025 0.000001133 -0.000000112 32 1 0.000000174 -0.000000653 -0.000000943 33 1 0.000000023 -0.000000654 0.000000626 34 1 0.000000098 -0.000001152 0.000000375 35 1 0.000000004 0.000000891 -0.000001071 36 1 0.000000074 0.000000632 -0.000001297 37 1 0.000000164 0.000000298 -0.000001825 38 1 -0.000000152 0.000000660 0.000000764 39 1 -0.000000176 0.000001206 0.000000245 40 1 0.000000133 -0.000000873 -0.000000361 41 1 -0.000000174 0.000001389 0.000000182 42 1 0.000000030 -0.000001448 0.000001443 43 1 0.000000260 -0.000001565 -0.000000857 44 1 -0.000000333 0.000000465 0.000002641 45 1 0.000000182 -0.000000946 -0.000000779 46 1 -0.000000095 0.000000919 -0.000000191 47 1 0.000000092 -0.000000284 -0.000000507 48 1 -0.000000174 0.000001597 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002641 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000025 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 DE= -9.09D-12 DEPred=-1.32D-11 R= 6.90D-01 Trust test= 6.90D-01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00210 0.00296 0.00361 0.00554 Eigenvalues --- 0.00623 0.00970 0.01232 0.01451 0.01509 Eigenvalues --- 0.01802 0.01901 0.02010 0.02064 0.02074 Eigenvalues --- 0.02136 0.02144 0.02174 0.02176 0.02183 Eigenvalues --- 0.02198 0.02209 0.02213 0.02238 0.02248 Eigenvalues --- 0.02254 0.02273 0.02280 0.02296 0.02455 Eigenvalues --- 0.02473 0.02520 0.02648 0.02897 0.03931 Eigenvalues --- 0.04891 0.04937 0.05422 0.05558 0.05633 Eigenvalues --- 0.05709 0.05862 0.06092 0.06569 0.06599 Eigenvalues --- 0.07015 0.08236 0.08389 0.09312 0.12650 Eigenvalues --- 0.14698 0.15258 0.15339 0.15982 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16059 0.16097 0.16202 0.17034 0.17142 Eigenvalues --- 0.17875 0.18978 0.20400 0.22059 0.22273 Eigenvalues --- 0.22720 0.23129 0.23261 0.23959 0.24183 Eigenvalues --- 0.24448 0.24708 0.24894 0.25026 0.25059 Eigenvalues --- 0.25189 0.25682 0.25868 0.26773 0.27138 Eigenvalues --- 0.28156 0.28883 0.29635 0.31035 0.31691 Eigenvalues --- 0.32443 0.33203 0.33722 0.34458 0.34509 Eigenvalues --- 0.34531 0.34597 0.34784 0.35236 0.35362 Eigenvalues --- 0.35403 0.35440 0.35459 0.35518 0.35545 Eigenvalues --- 0.35619 0.35626 0.35825 0.35945 0.36080 Eigenvalues --- 0.36234 0.41359 0.41956 0.42508 0.42997 Eigenvalues --- 0.43116 0.44896 0.45137 0.45677 0.46407 Eigenvalues --- 0.46732 0.46923 0.47605 0.47670 0.47771 Eigenvalues --- 0.48837 0.49257 0.49727 0.50673 0.52451 Eigenvalues --- 0.53647 0.54379 0.56035 0.56951 0.61558 Eigenvalues --- 0.64142 0.68177 1.26684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.07125951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32738524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 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-3.13595 D102 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D103 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 -0.00000 -3.12840 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00671 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.821142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721231 2.571821 2 9 0 -3.563309 -1.081520 1.750248 3 9 0 -7.003139 -1.086618 -1.416481 4 8 0 -0.861107 0.263035 -1.266407 5 7 0 -2.108807 2.032587 0.713292 6 7 0 1.543385 -1.030777 0.240096 7 7 0 -1.804695 2.730446 -0.400499 8 7 0 -3.488001 3.731851 0.714533 9 7 0 8.626459 0.976560 -1.667301 10 6 0 -1.548773 -0.219150 -0.143078 11 6 0 -0.888385 -1.573932 0.260454 12 6 0 -1.411885 0.799742 1.011157 13 6 0 -3.027570 -0.455748 -0.472384 14 6 0 -0.801914 -2.522847 -0.936009 15 6 0 0.473211 -1.397034 0.874660 16 6 0 -3.961896 -0.872445 0.475497 17 6 0 -3.506018 -0.265216 -1.770081 18 6 0 2.642920 -0.977235 1.065330 19 6 0 -5.298924 -1.091098 0.190652 20 6 0 -4.839349 -0.472328 -2.107398 21 6 0 -3.115131 2.640387 1.360377 22 6 0 2.394473 -1.319046 2.371414 23 6 0 -5.715836 -0.882089 -1.115301 24 6 0 3.936051 -0.568144 0.499408 25 6 0 -2.661473 3.737624 -0.355444 26 6 0 5.118840 -0.609004 1.251271 27 6 0 3.995123 -0.122775 -0.828475 28 6 0 6.325093 -0.212434 0.699471 29 6 0 5.197004 0.275418 -1.390874 30 6 0 6.371546 0.234024 -0.628612 31 6 0 7.614836 0.643446 -1.202032 32 1 0 -1.536537 -2.017187 1.023371 33 1 0 -0.351229 1.024857 1.150472 34 1 0 -1.821708 0.405565 1.941225 35 1 0 -0.139619 -2.106741 -1.696441 36 1 0 -1.790431 -2.680075 -1.375179 37 1 0 -0.406708 -3.491391 -0.618888 38 1 0 -1.041929 1.220511 -1.327619 39 1 0 -2.795733 0.047150 -2.527374 40 1 0 -5.987950 -1.412754 0.962318 41 1 0 -5.199565 -0.321568 -3.118706 42 1 0 -3.531555 2.262151 2.283762 43 1 0 3.077077 -1.351375 3.208470 44 1 0 -2.680791 4.500114 -1.121900 45 1 0 5.103964 -0.961077 2.277635 46 1 0 3.079681 -0.093668 -1.408929 47 1 0 7.235621 -0.248611 1.288027 48 1 0 5.233747 0.620464 -2.418776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608792 4.267309 6.290360 0.000000 5 N 5.067091 3.590058 6.182221 2.933816 0.000000 6 N 2.560281 5.325547 8.705770 3.118506 4.790263 7 N 5.927940 4.716940 6.528860 2.779977 1.349082 8 N 7.147239 4.924116 6.333645 4.780939 2.188533 9 N 9.349040 12.825980 15.767179 9.522801 11.046644 10 C 3.857071 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359229 2.388828 3.834250 12 C 3.665036 2.951953 6.380744 2.403894 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905471 14 C 3.915708 4.113235 6.383478 2.806030 5.017982 15 C 1.748712 4.142427 7.825694 3.020000 4.295947 16 C 5.219831 1.351878 3.588121 3.733421 3.453939 17 C 6.246780 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244780 9.960814 4.387878 5.635767 19 C 6.524279 2.333409 2.342486 4.863221 4.495265 20 C 7.390010 4.108629 2.353020 4.132122 4.656904 21 C 5.947510 3.769012 6.059547 4.199097 1.341949 22 C 1.711967 5.994784 10.134954 5.131815 5.853405 23 C 7.483952 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620273 11.117793 5.178966 6.584061 25 C 7.067902 5.335860 6.576410 4.017952 2.086813 26 C 4.704571 8.709303 12.421248 6.546673 7.714033 27 C 4.969551 8.043563 11.056062 4.891177 6.654367 28 C 6.078418 9.981980 13.523432 7.465401 8.727599 29 C 6.287440 9.404840 12.275964 6.059403 7.803207 30 C 6.763994 10.300048 13.462802 7.260778 8.772225 31 C 8.189154 11.689414 14.721559 8.484720 10.007368 32 H 2.771180 2.347686 6.058265 3.301317 4.101744 33 H 3.279870 3.887674 7.436093 2.584889 2.072613 34 H 3.390610 2.298057 6.352009 3.351413 2.058505 35 H 4.375485 4.965118 6.944561 2.514222 5.178662 36 H 4.786866 3.932781 5.450975 3.088263 5.164519 37 H 3.825550 4.624329 7.066257 3.836857 5.931793 38 H 5.200363 4.596734 6.392711 0.976322 2.441928 39 H 6.453547 4.490114 4.496863 2.319358 3.862090 40 H 6.927124 2.570883 2.606848 5.836095 5.194241 41 H 8.345637 5.192454 2.595331 4.753419 5.457018 42 H 5.849626 3.386115 6.079305 4.871494 2.131499 43 H 2.447901 6.803966 11.093738 6.175770 6.676114 44 H 8.004239 6.338984 7.069727 4.613564 3.127905 45 H 4.436945 8.684139 12.658760 7.045620 7.964500 46 H 4.894651 7.421966 10.131597 3.959465 5.995431 47 H 6.780631 10.840861 14.517538 8.505523 9.636002 48 H 7.110599 9.882596 12.395970 6.213127 8.106604 6 7 8 9 10 6 N 0.000000 7 N 5.076100 0.000000 8 N 6.944247 2.253803 0.000000 9 N 7.605097 10.653162 12.650094 0.000000 10 C 3.219782 2.971848 4.484029 10.358007 0.000000 11 C 2.491774 4.450186 5.925835 10.037605 1.560251 12 C 3.560752 2.423776 3.604928 10.391041 1.545683 13 C 4.661750 3.413565 4.376843 11.802360 1.533383 14 C 3.018264 5.374888 7.004327 10.083394 2.548246 15 C 1.296953 4.883746 6.482461 8.864026 2.551787 16 C 5.512585 4.289721 4.634788 12.902599 2.575382 17 C 5.488476 3.707324 4.706397 12.196293 2.545598 18 C 1.375811 5.973008 7.738653 6.862020 4.427780 19 C 6.842754 5.211843 5.178295 14.200123 3.864622 20 C 6.823627 4.730792 5.240664 13.550681 3.840644 21 C 6.036079 2.196824 1.321908 12.239284 3.590377 22 C 2.313000 6.458707 7.928450 7.772944 4.804335 23 C 7.386169 5.371999 5.440587 14.472757 4.330026 24 C 2.450739 6.681818 8.582120 5.392649 5.533342 25 C 6.385386 1.323068 1.352047 11.694522 4.115734 26 C 3.739552 7.862290 9.654472 4.830679 6.822995 27 C 2.824417 6.477802 8.557813 4.833367 5.586935 28 C 4.872930 8.715728 10.576125 3.508789 7.918819 29 C 4.208936 7.485439 9.581701 3.511291 6.878016 30 C 5.066115 8.551905 10.547488 2.591305 7.948117 31 C 6.461059 9.681198 11.682656 1.162248 9.264836 32 H 3.327527 4.963802 6.079065 10.931089 2.143289 33 H 2.940064 2.725272 4.166197 9.409625 2.157530 34 H 4.034943 3.299853 3.917331 11.068499 2.192961 35 H 2.782153 5.277340 7.149378 9.292562 2.821639 36 H 4.055074 5.497630 6.954238 11.043908 2.762720 37 H 3.255047 6.380698 7.965400 10.132119 3.498323 38 H 3.769599 1.929058 4.057152 9.677428 1.932007 39 H 5.258208 3.564524 4.956431 11.492171 2.703829 40 H 7.575521 6.043427 5.725217 15.040102 4.727884 41 H 7.566499 5.313058 5.835527 13.962473 4.710959 42 H 6.385528 3.225927 2.150441 12.848383 3.997228 43 H 3.356522 7.315573 8.669438 7.745196 5.823512 44 H 7.091505 2.102306 2.148093 11.856086 4.950860 45 H 4.102944 8.278243 9.914068 5.632488 7.118231 46 H 2.440833 5.731464 7.891650 5.654987 4.800074 47 H 5.840505 9.667120 11.452906 3.488472 8.900253 48 H 4.838901 7.620047 9.775849 3.493138 7.203216 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072684 0.000000 15 C 1.504156 2.897938 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834274 4.483826 17 C 3.561996 3.640716 1.396149 3.620049 4.910187 18 C 3.670694 4.427418 5.898387 4.273307 2.218158 19 C 4.437438 4.399725 2.449967 4.852048 5.820568 20 C 4.736072 4.805316 2.440510 4.677357 6.162065 21 C 4.891698 2.531991 3.598990 6.106009 5.423365 22 C 3.911302 4.563762 6.183124 4.754479 2.436720 23 C 5.067113 5.086686 2.796763 5.183712 6.521458 24 C 4.933953 5.543773 7.032000 5.322555 3.580382 25 C 5.633454 3.472783 4.210947 6.556563 6.140368 26 C 6.164379 6.685252 8.328174 6.595629 4.727018 27 C 5.209634 5.785415 7.039595 5.365023 4.114398 28 C 7.353957 7.809128 9.428931 7.668574 5.973147 29 C 6.571069 7.051389 8.307939 6.635074 5.499451 30 C 7.534305 7.974377 9.425687 7.691122 6.301630 31 C 8.908446 9.295393 10.723872 8.996547 7.712264 32 H 1.094813 2.819712 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140377 2.573195 34 H 2.759437 1.090117 2.832220 4.230136 3.107021 35 H 2.161937 4.171018 3.544623 1.090888 2.736750 36 H 2.170837 4.236392 2.700588 1.093050 3.439774 37 H 2.163770 4.699069 4.013167 1.093083 2.718689 38 H 3.217835 2.404951 2.735697 3.771431 3.741286 39 H 3.746714 3.873323 2.128294 3.621138 4.934115 40 H 5.150161 5.083099 3.426089 5.633021 6.461775 41 H 5.619022 5.714860 3.426162 5.380440 7.020256 42 H 5.078942 2.872484 3.903501 6.380758 5.604762 43 H 4.946233 5.441164 7.184535 5.796173 3.496981 44 H 6.482103 4.455649 5.010259 7.272325 6.979279 45 H 6.352390 6.867368 8.598826 6.902610 4.858217 46 H 4.552315 5.179688 6.189244 4.603406 3.702327 47 H 8.295292 8.715220 10.415135 8.644099 6.871677 48 H 7.033786 7.480708 8.555467 6.964783 6.130229 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631929 6.808522 0.000000 19 C 1.384411 2.782277 7.990678 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720216 4.288949 6.806570 4.478972 4.968640 22 C 6.648111 7.285488 1.372740 7.999754 8.550139 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903843 7.786317 1.469629 9.254922 9.154904 25 C 4.861512 4.328647 7.237754 5.529099 5.053334 26 C 9.117620 9.145214 2.510049 10.482707 10.510227 27 C 8.097932 7.561352 2.478922 9.399766 8.933406 28 C 10.310573 10.136677 3.778514 11.668279 11.514809 29 C 9.417345 8.728040 3.758380 10.702014 10.089645 30 C 10.450998 9.955826 4.270742 11.773998 11.330045 31 C 11.795455 11.172366 5.699779 13.103947 12.536801 32 H 2.737328 3.840785 4.307101 3.963158 4.805921 33 H 4.134279 4.488498 3.602853 5.466097 5.744433 34 H 2.891724 4.130453 4.755232 4.170796 5.125252 35 H 4.566246 3.837874 4.079913 5.586688 4.992760 36 H 3.377541 2.988432 5.339509 4.157667 3.834865 37 H 4.549277 4.619435 4.296254 5.509133 5.565853 38 H 4.019689 2.911167 4.912678 5.076484 4.230149 39 H 3.350049 1.084237 6.598169 3.866425 2.150024 40 H 2.152632 3.865596 8.642466 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644270 4.777225 7.078301 4.330010 5.335728 43 H 7.566085 8.324834 2.218451 8.906872 9.576063 44 H 5.749548 4.879499 7.945264 6.311820 5.509606 45 H 9.243667 9.539393 2.743480 10.610961 10.878276 46 H 7.330850 6.597825 2.663345 8.588048 7.958787 47 H 11.244277 11.168488 4.655468 12.610664 12.545273 48 H 9.755277 8.808446 4.626447 10.985250 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029959 8.838848 0.000000 24 C 7.794556 2.538646 9.791056 0.000000 25 C 2.086570 7.652991 5.590015 7.924502 0.000000 26 C 8.852612 3.030026 11.093487 1.402127 9.055826 27 C 7.936111 3.772590 9.744822 1.401826 7.709521 28 C 9.883988 4.412454 12.195319 2.423649 9.872901 29 C 9.069402 4.954928 10.977516 2.423792 8.649547 30 C 9.987178 5.218169 12.148555 2.801346 9.692538 31 C 11.210973 6.623676 13.417958 4.230403 10.765370 32 H 4.929354 4.213960 4.830001 5.685374 6.023658 33 H 3.208294 3.810966 6.127739 4.619773 3.868348 34 H 2.646650 4.575537 5.115138 6.014876 4.133099 35 H 6.382243 4.856905 5.738614 4.878536 6.504969 36 H 6.127431 5.779514 4.325401 6.384898 6.556328 37 H 6.989402 4.637628 5.936474 5.353084 7.577073 38 H 3.679611 5.651642 5.129465 5.596213 3.147047 39 H 4.684175 7.266557 3.374083 7.406545 4.284262 40 H 4.983924 8.500551 2.161516 9.970630 6.271231 41 H 5.760228 9.423683 2.143443 9.829091 5.527619 42 H 1.081255 6.924628 5.119664 8.182886 3.146343 43 H 7.595594 1.080581 9.809717 2.947933 8.457562 44 H 3.131922 8.474915 6.178969 8.491082 1.081304 45 H 9.020280 2.734644 11.339592 2.163449 9.450552 46 H 7.315724 4.032624 8.835664 2.144818 6.982084 47 H 10.746610 5.075063 13.187779 3.407519 10.795534 48 H 9.384340 5.896532 11.128795 3.407726 8.735475 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133302 8.072624 7.511670 8.386583 33 H 5.709757 4.911626 6.804966 6.148414 6.999019 34 H 7.048163 6.464202 8.264033 7.770595 8.588534 35 H 6.211571 4.667502 7.149916 5.852145 7.001051 36 H 7.676302 6.349119 8.732420 7.586794 8.698690 37 H 6.506714 5.546856 7.603076 6.796058 7.734568 38 H 6.924802 5.236932 7.774024 6.310428 7.511417 39 H 8.794837 7.002204 9.678294 8.076360 9.363719 40 H 11.139583 10.224126 12.374203 11.553815 12.569809 41 H 11.209318 9.477709 12.141175 10.556063 11.849045 42 H 9.172726 8.486742 10.285284 9.676663 10.519822 43 H 2.924131 4.318471 4.259327 5.319259 5.300021 44 H 9.621293 8.125579 10.326250 8.943157 10.019365 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314923 3.267283 0.000000 34 H 9.949122 2.606435 1.780764 0.000000 35 H 8.242545 3.058884 4.237523 4.730086 0.000000 36 H 9.976714 2.501384 4.709218 4.529976 1.776824 37 H 9.043346 2.479275 4.850795 4.872645 1.774743 38 H 8.676887 4.031684 2.579977 3.457966 3.467102 39 H 10.511520 4.295911 4.523059 4.587544 3.519181 40 H 13.926528 4.492678 6.144101 4.649959 6.461702 41 H 12.992836 5.783571 6.598872 6.127115 5.550922 42 H 11.790378 4.886861 3.595791 2.547120 6.814283 43 H 6.634990 5.148145 4.651356 5.356384 5.914040 44 H 10.994555 6.956056 4.761086 5.185180 7.101984 45 H 4.581163 6.839941 5.913845 7.067236 6.678397 46 H 4.599323 5.561068 4.424114 5.957884 3.807758 47 H 2.672071 8.952578 7.694215 9.104385 8.170304 48 H 2.674057 8.040044 6.640408 8.296700 6.068976 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972038 4.807060 0.000000 39 H 3.126650 4.676648 2.427347 0.000000 40 H 4.968818 6.162078 6.053183 4.949699 0.000000 41 H 4.497180 6.266446 4.782461 2.502806 4.297324 42 H 6.391006 7.161933 4.508362 5.347400 4.613569 43 H 6.816738 5.600455 6.645067 8.327405 9.339363 44 H 7.239613 8.323979 3.672054 4.670916 7.088249 45 H 7.989411 6.720107 7.451791 9.301067 11.178759 46 H 5.514403 4.931895 4.326818 5.982578 9.464922 47 H 9.719789 8.518047 8.804417 10.736518 13.278711 48 H 7.830819 7.208444 6.398030 8.050653 11.895051 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468833 7.588588 0.000000 44 H 5.794832 4.163030 9.281437 0.000000 45 H 11.648699 9.217453 2.264301 10.098706 0.000000 46 H 8.457021 7.930593 4.785625 7.373483 4.294284 47 H 13.193122 11.100788 4.711441 11.255815 2.455787 48 H 10.499111 10.081642 6.340762 8.909179 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757878 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6975556670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 723. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000001299 -0.000000963 2 9 0.000000159 -0.000001139 -0.000000429 3 9 0.000000020 0.000000370 -0.000000093 4 8 -0.000000161 0.000000653 0.000000108 5 7 0.000000064 -0.000000636 0.000001025 6 7 0.000000333 0.000000037 -0.000000578 7 7 -0.000000231 0.000000229 0.000001791 8 7 -0.000000143 -0.000000200 0.000002175 9 7 -0.000000050 0.000001446 0.000000025 10 6 0.000000162 0.000000004 0.000000127 11 6 0.000000096 -0.000000190 -0.000000733 12 6 -0.000000075 -0.000000512 0.000000573 13 6 0.000000056 0.000000105 -0.000000058 14 6 0.000000111 0.000000417 -0.000001297 15 6 0.000000040 -0.000000554 -0.000000612 16 6 -0.000000060 -0.000000604 0.000000133 17 6 -0.000000167 0.000000766 -0.000000030 18 6 0.000000067 -0.000000400 -0.000000662 19 6 0.000000120 -0.000000386 -0.000000235 20 6 -0.000000214 0.000000825 0.000000140 21 6 0.000000015 -0.000001144 0.000001765 22 6 0.000000348 -0.000001189 -0.000000919 23 6 0.000000016 0.000000310 -0.000000232 24 6 -0.000000006 -0.000000043 -0.000000534 25 6 -0.000000296 -0.000000212 0.000002162 26 6 -0.000000026 -0.000000439 -0.000000614 27 6 -0.000000079 0.000000641 -0.000000116 28 6 0.000000073 -0.000000095 -0.000000269 29 6 -0.000000252 0.000001056 -0.000000122 30 6 -0.000000066 0.000000720 -0.000000247 31 6 -0.000000118 0.000001064 -0.000000045 32 1 0.000000124 -0.000000668 -0.000000954 33 1 -0.000000039 -0.000000653 0.000000636 34 1 0.000000072 -0.000001230 0.000000403 35 1 0.000000027 0.000000931 -0.000001089 36 1 0.000000039 0.000000649 -0.000001297 37 1 0.000000147 0.000000324 -0.000001799 38 1 -0.000000097 0.000000627 0.000000812 39 1 -0.000000110 0.000001192 0.000000250 40 1 0.000000135 -0.000000871 -0.000000364 41 1 -0.000000154 0.000001385 0.000000206 42 1 -0.000000089 -0.000001465 0.000001612 43 1 0.000000244 -0.000001576 -0.000000896 44 1 -0.000000327 0.000000432 0.000002668 45 1 0.000000202 -0.000000979 -0.000000810 46 1 -0.000000032 0.000000961 -0.000000159 47 1 0.000000135 -0.000000302 -0.000000524 48 1 -0.000000167 0.000001644 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000065 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 DE= 1.32D-11 DEPred=-5.82D-12 R=-2.27D+00 Trust test=-2.27D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00138 0.00281 0.00310 0.00366 0.00538 Eigenvalues --- 0.00605 0.00972 0.01214 0.01452 0.01507 Eigenvalues --- 0.01804 0.01899 0.01996 0.02064 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02174 0.02183 Eigenvalues --- 0.02197 0.02206 0.02212 0.02238 0.02247 Eigenvalues --- 0.02251 0.02271 0.02278 0.02296 0.02458 Eigenvalues --- 0.02479 0.02519 0.02672 0.02894 0.03922 Eigenvalues --- 0.04833 0.04931 0.05399 0.05557 0.05632 Eigenvalues --- 0.05709 0.05851 0.06074 0.06566 0.06600 Eigenvalues --- 0.07008 0.08191 0.08386 0.09302 0.12561 Eigenvalues --- 0.14552 0.15075 0.15340 0.15978 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16009 0.16011 Eigenvalues --- 0.16060 0.16093 0.16201 0.17027 0.17149 Eigenvalues --- 0.17817 0.18949 0.20403 0.22059 0.22281 Eigenvalues --- 0.22710 0.23103 0.23220 0.23910 0.24173 Eigenvalues --- 0.24418 0.24708 0.24901 0.25022 0.25064 Eigenvalues --- 0.25187 0.25678 0.25861 0.26740 0.27105 Eigenvalues --- 0.28088 0.28877 0.29638 0.30946 0.31694 Eigenvalues --- 0.32371 0.33193 0.33753 0.34456 0.34504 Eigenvalues --- 0.34532 0.34592 0.34784 0.35239 0.35313 Eigenvalues --- 0.35402 0.35432 0.35452 0.35509 0.35548 Eigenvalues --- 0.35597 0.35629 0.35827 0.35967 0.36062 Eigenvalues --- 0.36258 0.41306 0.41994 0.42482 0.42965 Eigenvalues --- 0.43091 0.44900 0.44999 0.45676 0.46425 Eigenvalues --- 0.46735 0.46891 0.47584 0.47673 0.47763 Eigenvalues --- 0.48868 0.49210 0.49711 0.50702 0.52330 Eigenvalues --- 0.53580 0.54272 0.55852 0.56911 0.61486 Eigenvalues --- 0.64117 0.68039 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.63778057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37626118D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 -0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 -0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 -0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79618 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 0.00001 0.00001 -0.71618 D7 1.40694 0.00000 0.00000 0.00001 0.00001 1.40695 D8 3.10188 -0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00000 0.00000 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0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12840 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.746798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721267 2.571820 2 9 0 -3.563299 -1.081496 1.750265 3 9 0 -7.003154 -1.086607 -1.416438 4 8 0 -0.861110 0.262996 -1.266430 5 7 0 -2.108776 2.032588 0.713252 6 7 0 1.543376 -1.030786 0.240100 7 7 0 -1.804664 2.730426 -0.400552 8 7 0 -3.487943 3.731875 0.714482 9 7 0 8.626431 0.976650 -1.667264 10 6 0 -1.548771 -0.219167 -0.143088 11 6 0 -0.888392 -1.573949 0.260458 12 6 0 -1.411867 0.799740 1.011131 13 6 0 -3.027573 -0.455758 -0.472380 14 6 0 -0.801925 -2.522876 -0.935995 15 6 0 0.473205 -1.397053 0.874663 16 6 0 -3.961894 -0.872434 0.475514 17 6 0 -3.506029 -0.265240 -1.770076 18 6 0 2.642914 -0.977252 1.065332 19 6 0 -5.298927 -1.091080 0.190681 20 6 0 -4.839365 -0.472345 -2.107380 21 6 0 -3.115084 2.640414 1.360338 22 6 0 2.394471 -1.319079 2.371413 23 6 0 -5.715847 -0.882085 -1.115271 24 6 0 3.936041 -0.568145 0.499414 25 6 0 -2.661428 3.737617 -0.355505 26 6 0 5.118844 -0.609089 1.251250 27 6 0 3.995094 -0.122674 -0.828435 28 6 0 6.325093 -0.212496 0.699458 29 6 0 5.196971 0.275543 -1.390826 30 6 0 6.371527 0.234068 -0.628590 31 6 0 7.614813 0.643515 -1.202002 32 1 0 -1.536547 -2.017192 1.023378 33 1 0 -0.351208 1.024845 1.150438 34 1 0 -1.821689 0.405580 1.941206 35 1 0 -0.139626 -2.106782 -1.696430 36 1 0 -1.790444 -2.680100 -1.375166 37 1 0 -0.406728 -3.491420 -0.618863 38 1 0 -1.041921 1.220474 -1.327652 39 1 0 -2.795747 0.047110 -2.527378 40 1 0 -5.987950 -1.412720 0.962357 41 1 0 -5.199587 -0.321596 -3.118687 42 1 0 -3.531504 2.262199 2.283734 43 1 0 3.077076 -1.351408 3.208468 44 1 0 -2.680741 4.500095 -1.121973 45 1 0 5.103982 -0.961251 2.277584 46 1 0 3.079641 -0.093506 -1.408868 47 1 0 7.235633 -0.248738 1.287992 48 1 0 5.233699 0.620670 -2.418701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735250 4.675535 0.000000 4 O 4.608809 4.267310 6.290360 0.000000 5 N 5.067114 3.590063 6.182224 2.933815 0.000000 6 N 2.560281 5.325533 8.705769 3.118503 4.790236 7 N 5.927964 4.716944 6.528863 2.779973 1.349082 8 N 7.147262 4.924130 6.333663 4.780939 2.188533 9 N 9.349038 12.825950 15.767177 9.522784 11.046563 10 C 3.857083 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665057 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905474 14 C 3.915697 4.113241 6.383489 2.806025 5.017981 15 C 1.748712 4.142417 7.825692 3.020007 4.295942 16 C 5.219829 1.351878 3.588121 3.733421 3.453943 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244764 9.960811 4.387883 5.635748 19 C 6.524274 2.333409 2.342486 4.863221 4.495269 20 C 7.390011 4.108629 2.353020 4.132122 4.656906 21 C 5.947531 3.769025 6.059559 4.199098 1.341949 22 C 1.711967 5.994773 10.134950 5.131830 5.853410 23 C 7.483949 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620253 11.117790 5.178963 6.584023 25 C 7.067926 5.335868 6.576420 4.017950 2.086813 26 C 4.704571 8.709294 12.421249 6.546687 7.714039 27 C 4.969549 8.043528 11.056056 4.891145 6.654261 28 C 6.078417 9.981967 13.523433 7.465409 8.727585 29 C 6.287437 9.404804 12.275958 6.059371 7.803095 30 C 6.763992 10.300021 13.462800 7.260766 8.772159 31 C 8.189152 11.689385 14.721557 8.484705 10.007293 32 H 2.771179 2.347683 6.058257 3.301317 4.101748 33 H 3.279896 3.887673 7.436093 2.584892 2.072613 34 H 3.390629 2.298055 6.352005 3.351413 2.058506 35 H 4.375474 4.965124 6.944579 2.514218 5.178659 36 H 4.786858 3.932794 5.450988 3.088251 5.164519 37 H 3.825532 4.624332 7.066263 3.836854 5.931793 38 H 5.200383 4.596736 6.392714 0.976322 2.441926 39 H 6.453555 4.490113 4.496863 2.319356 3.862090 40 H 6.927115 2.570883 2.606847 5.836095 5.194246 41 H 8.345639 5.192454 2.595332 4.753418 5.457019 42 H 5.849646 3.386132 6.079319 4.871497 2.131499 43 H 2.447902 6.803954 11.093733 6.175786 6.676121 44 H 8.004263 6.338991 7.069738 4.613560 3.127904 45 H 4.436944 8.684140 12.658762 7.045647 7.964552 46 H 4.894648 7.421920 10.131587 3.959407 5.995277 47 H 6.780631 10.840854 14.517542 8.505539 9.636014 48 H 7.110596 9.882551 12.395963 6.213080 8.106454 6 7 8 9 10 6 N 0.000000 7 N 5.076074 0.000000 8 N 6.944217 2.253803 0.000000 9 N 7.605097 10.653077 12.649982 0.000000 10 C 3.219772 2.971846 4.484032 10.357984 0.000000 11 C 2.491774 4.450183 5.925839 10.037606 1.560251 12 C 3.560727 2.423776 3.604929 10.390983 1.545683 13 C 4.661744 3.413566 4.376853 11.802345 1.533383 14 C 3.018273 5.374883 7.004332 10.083419 2.548245 15 C 1.296953 4.883743 6.482457 8.864026 2.551788 16 C 5.512577 4.289725 4.634803 12.902580 2.575382 17 C 5.488476 3.707324 4.706408 12.196289 2.545599 18 C 1.375811 5.972993 7.738629 6.862019 4.427775 19 C 6.842748 5.211846 5.178313 14.200108 3.864622 20 C 6.823629 4.730794 5.240678 13.550681 3.840644 21 C 6.036050 2.196824 1.321908 12.239186 3.590381 22 C 2.313000 6.458716 7.928452 7.772941 4.804340 23 C 7.386168 5.372002 5.440604 14.472752 4.330026 24 C 2.450739 6.681781 8.582072 5.392648 5.533331 25 C 6.385358 1.323068 1.352047 11.694418 4.115734 26 C 3.739549 7.862301 9.654475 4.830679 6.822999 27 C 2.824421 6.477689 8.557686 4.833366 5.586900 28 C 4.872928 8.715719 10.576104 3.508789 7.918817 29 C 4.208939 7.485318 9.581560 3.511291 6.877981 30 C 5.066115 8.551837 10.547401 2.591305 7.948098 31 C 6.461059 9.681119 11.682554 1.162248 9.264814 32 H 3.327529 4.963803 6.079073 10.931092 2.143288 33 H 2.940032 2.725273 4.166194 9.409557 2.157530 34 H 4.034920 3.299853 3.917332 11.068442 2.192961 35 H 2.782159 5.277332 7.149380 9.292586 2.821640 36 H 4.055080 5.497623 6.954247 11.043931 2.762718 37 H 3.255064 6.380694 7.965405 10.132165 3.498323 38 H 3.769586 1.929053 4.057150 9.677387 1.932008 39 H 5.258211 3.564522 4.956438 11.492171 2.703829 40 H 7.575514 6.043431 5.725236 15.040085 4.727884 41 H 7.566503 5.313059 5.835541 13.962481 4.710960 42 H 6.385500 3.225927 2.150442 12.848285 3.997234 43 H 3.356522 7.315585 8.669441 7.745190 5.823518 44 H 7.091478 2.102305 2.148093 11.855976 4.950859 45 H 4.102937 8.278302 9.914126 5.632489 7.118249 46 H 2.440840 5.731294 7.891471 5.654987 4.800020 47 H 5.840502 9.667139 11.452916 3.488471 8.900260 48 H 4.838906 7.619879 9.775657 3.493138 7.203169 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897933 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834282 4.483821 17 C 3.561996 3.640716 1.396149 3.620054 4.910189 18 C 3.670693 4.427401 5.898384 4.273310 2.218158 19 C 4.437437 4.399725 2.449967 4.852058 5.820563 20 C 4.736072 4.805316 2.440510 4.677364 6.162067 21 C 4.891702 2.531991 3.598999 6.106015 5.423361 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067112 5.086686 2.796763 5.183721 6.521457 24 C 4.933953 5.543742 7.031993 5.322565 3.580381 25 C 5.633454 3.472783 4.210952 6.556561 6.140365 26 C 6.164375 6.685256 8.328176 6.595615 4.727015 27 C 5.209638 5.785333 7.039572 5.365066 4.114400 28 C 7.353954 7.809117 9.428931 7.668570 5.973146 29 C 6.571073 7.051306 8.307916 6.635117 5.499453 30 C 7.534306 7.974327 9.425675 7.691142 6.301629 31 C 8.908447 9.295338 10.723857 8.996570 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573189 34 H 2.759437 1.090117 2.832218 4.230137 3.107015 35 H 2.161937 4.171014 3.544632 1.090888 2.736749 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718690 38 H 3.217835 2.404950 2.735700 3.771427 3.741289 39 H 3.746714 3.873322 2.128294 3.621139 4.934120 40 H 5.150160 5.083099 3.426089 5.633031 6.461769 41 H 5.619022 5.714860 3.426162 5.380447 7.020258 42 H 5.078948 2.872485 3.903511 6.380768 5.604757 43 H 4.946233 5.441170 7.184537 5.796168 3.496981 44 H 6.482102 4.455649 5.010263 7.272321 6.979276 45 H 6.352381 6.867407 8.598838 6.902573 4.858210 46 H 4.552324 5.179568 6.189208 4.603478 3.702332 47 H 8.295288 8.715229 10.415141 8.644083 6.871674 48 H 7.033793 7.480599 8.555435 6.964845 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631920 6.808524 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757058 1.390845 8.142821 2.423865 0.000000 21 C 3.720229 4.288958 6.806546 4.478986 4.968650 22 C 6.648105 7.285493 1.372740 7.999747 8.550142 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903831 7.786318 1.469629 9.254912 9.154905 25 C 4.861520 4.328652 7.237735 5.529108 5.053341 26 C 9.117617 9.145222 2.510049 10.482704 10.510235 27 C 8.097907 7.561340 2.478921 9.399747 8.933400 28 C 10.310567 10.136684 3.778513 11.668274 11.514816 29 C 9.417319 8.728029 3.758380 10.701995 10.089639 30 C 10.450981 9.955824 4.270741 11.773985 11.330046 31 C 11.795436 11.172362 5.699778 13.103933 12.536802 32 H 2.737322 3.840779 4.307102 3.963151 4.805914 33 H 4.134278 4.488499 3.602832 5.466096 5.744434 34 H 2.891721 4.130450 4.755214 4.170793 5.125248 35 H 4.566256 3.837887 4.079913 5.586701 4.992776 36 H 3.377554 2.988434 5.339511 4.157682 3.834872 37 H 4.549281 4.619437 4.296262 5.509138 5.565857 38 H 4.019691 2.911170 4.912675 5.076487 4.230152 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642456 1.083369 3.409815 41 H 3.841040 2.165656 8.912953 3.399102 1.084079 42 H 3.644286 4.777235 7.078275 4.330027 5.335739 43 H 7.566079 8.324839 2.218450 8.906864 9.576066 44 H 5.749556 4.879504 7.945246 6.311830 5.509614 45 H 9.243671 9.539407 2.743477 10.610963 10.878285 46 H 7.330815 6.597804 2.663345 8.588022 7.958775 47 H 11.244276 11.168499 4.655468 12.610663 12.545283 48 H 9.755244 8.808428 4.626447 10.985225 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029971 8.838846 0.000000 24 C 7.794511 2.538645 9.791052 0.000000 25 C 2.086570 7.652998 5.590024 7.924460 0.000000 26 C 8.852612 3.030027 11.093489 1.402127 9.055835 27 C 7.935995 3.772586 9.744812 1.401826 7.709397 28 C 9.883967 4.412454 12.195320 2.423649 9.872887 29 C 9.069277 4.954924 10.977506 2.423791 8.649410 30 C 9.987099 5.218167 12.148551 2.801346 9.692457 31 C 11.210882 6.623672 13.417953 4.230402 10.765275 32 H 4.929362 4.213960 4.829994 5.685375 6.023662 33 H 3.208291 3.810973 6.127739 4.619735 3.868348 34 H 2.646651 4.575536 5.115134 6.014845 4.133100 35 H 6.382246 4.856899 5.738630 4.878544 6.504965 36 H 6.127440 5.779511 4.325413 6.384906 6.556326 37 H 6.989408 4.637622 5.936480 5.353104 7.577071 38 H 3.679610 5.651655 5.129468 5.596198 3.147044 39 H 4.684180 7.266566 3.374083 7.406549 4.284264 40 H 4.983939 8.500541 2.161516 9.970618 6.271242 41 H 5.760237 9.423688 2.143443 9.829097 5.527625 42 H 1.081255 6.924624 5.119679 8.182840 3.146343 43 H 7.595596 1.080581 9.809714 2.947931 8.457571 44 H 3.131922 8.474923 6.178978 8.491040 1.081304 45 H 9.020331 2.734647 11.339596 2.163448 9.450614 46 H 7.315562 4.032619 8.835648 2.144818 6.981902 47 H 10.746617 5.075065 13.187784 3.407519 10.795551 48 H 9.384172 5.896527 11.128781 3.407726 8.735283 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133308 8.072623 7.511676 8.386585 33 H 5.709761 4.911525 6.804953 6.148314 6.998960 34 H 7.048163 6.464127 8.264019 7.770517 8.588485 35 H 6.211555 4.667548 7.149908 5.852190 7.001069 36 H 7.676289 6.349156 8.732415 7.586833 8.698708 37 H 6.506698 5.546928 7.603074 6.796130 7.734604 38 H 6.924815 5.236868 7.774026 6.310361 7.511385 39 H 8.794850 7.002196 9.678305 8.076352 9.363721 40 H 11.139577 10.224105 12.374195 11.553794 12.569794 41 H 11.209328 9.477710 12.141186 10.556065 11.849052 42 H 9.172723 8.486631 10.285259 9.676543 10.519743 43 H 2.924134 4.318464 4.259327 5.319251 5.300015 44 H 9.621304 8.125450 10.326237 8.943013 10.019281 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314858 3.267287 0.000000 34 H 9.949067 2.606441 1.780764 0.000000 35 H 8.242567 3.058884 4.237513 4.730084 0.000000 36 H 9.976735 2.501385 4.709214 4.529980 1.776824 37 H 9.043388 2.479273 4.850790 4.872646 1.774744 38 H 8.676849 4.031684 2.579978 3.457965 3.467098 39 H 10.511521 4.295905 4.523060 4.587541 3.519191 40 H 13.926511 4.492672 6.144100 4.649956 6.461716 41 H 12.992843 5.783564 6.598873 6.127112 5.550939 42 H 11.790288 4.886874 3.595788 2.547121 6.814290 43 H 6.634985 5.148146 4.651365 5.356385 5.914033 44 H 10.994455 6.956058 4.761086 5.185180 7.101979 45 H 4.581163 6.839932 5.913893 7.067270 6.678357 46 H 4.599323 5.561077 4.423967 5.957778 3.807841 47 H 2.672071 8.952575 7.694224 9.104390 8.170284 48 H 2.674057 8.040053 6.640278 8.296599 6.069043 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972029 4.807057 0.000000 39 H 3.126643 4.676648 2.427350 0.000000 40 H 4.968836 6.162085 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782465 2.502807 4.297323 42 H 6.391022 7.161943 4.508362 5.347407 4.613588 43 H 6.816735 5.600447 6.645081 8.327415 9.339351 44 H 7.239609 8.323975 3.672050 4.670917 7.088261 45 H 7.989376 6.720051 7.451830 9.301084 11.178757 46 H 5.514465 4.932008 4.326709 5.982560 9.464896 47 H 9.719773 8.518026 8.804435 10.736534 13.278707 48 H 7.830876 7.208545 6.397934 8.050638 11.895026 41 42 43 44 45 41 H 0.000000 42 H 6.216482 0.000000 43 H 10.468838 7.588585 0.000000 44 H 5.794839 4.163030 9.281448 0.000000 45 H 11.648710 9.217499 2.264314 10.098772 0.000000 46 H 8.457017 7.930441 4.785616 7.373295 4.294283 47 H 13.193136 11.100791 4.711444 11.255835 2.455789 48 H 10.499110 10.081483 6.340753 8.908974 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757872 0.0627447 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984968164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3362. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2422 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1622 967. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000286 -0.000001449 -0.000000972 2 9 0.000000141 -0.000001175 -0.000000232 3 9 -0.000000153 0.000000340 -0.000000174 4 8 -0.000000024 0.000000551 0.000000286 5 7 -0.000000349 -0.000000387 0.000001624 6 7 -0.000000078 -0.000000114 -0.000000550 7 7 -0.000000173 0.000000028 0.000001496 8 7 -0.000000218 -0.000001003 0.000002345 9 7 -0.000000345 0.000001303 0.000000155 10 6 -0.000000130 -0.000000096 0.000000042 11 6 0.000000098 -0.000000192 -0.000000773 12 6 0.000000110 -0.000000747 0.000000509 13 6 -0.000000109 0.000000045 -0.000000130 14 6 0.000000045 0.000000460 -0.000001269 15 6 0.000000183 -0.000000332 -0.000000762 16 6 0.000000196 -0.000000400 -0.000000432 17 6 0.000000031 0.000000761 0.000000317 18 6 0.000000119 -0.000000475 -0.000000634 19 6 -0.000000013 -0.000000436 -0.000000241 20 6 -0.000000076 0.000000875 0.000000028 21 6 -0.000000021 -0.000000822 0.000001569 22 6 0.000000138 -0.000001100 -0.000000708 23 6 0.000000095 0.000000263 0.000000077 24 6 0.000000129 -0.000000075 -0.000000450 25 6 -0.000000150 0.000000325 0.000002299 26 6 0.000000182 -0.000000323 -0.000000610 27 6 -0.000000049 0.000000667 -0.000000319 28 6 -0.000000078 -0.000000052 -0.000000393 29 6 -0.000000112 0.000001024 -0.000000130 30 6 -0.000000155 0.000000648 -0.000000131 31 6 0.000000241 0.000001228 -0.000000222 32 1 0.000000267 -0.000000650 -0.000000941 33 1 0.000000046 -0.000000636 0.000000641 34 1 0.000000072 -0.000001115 0.000000349 35 1 0.000000001 0.000000889 -0.000001079 36 1 0.000000091 0.000000629 -0.000001303 37 1 0.000000161 0.000000277 -0.000001842 38 1 -0.000000189 0.000000727 0.000000755 39 1 -0.000000188 0.000001212 0.000000236 40 1 0.000000148 -0.000000879 -0.000000348 41 1 -0.000000186 0.000001392 0.000000150 42 1 0.000000061 -0.000001380 0.000001369 43 1 0.000000282 -0.000001577 -0.000000850 44 1 -0.000000345 0.000000479 0.000002635 45 1 0.000000193 -0.000000937 -0.000000720 46 1 -0.000000096 0.000000920 -0.000000219 47 1 0.000000098 -0.000000280 -0.000000484 48 1 -0.000000178 0.000001590 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000000732 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 0.000000063 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 70 DE= 1.41D-11 DEPred=-3.75D-11 R=-3.76D-01 Trust test=-3.76D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00107 0.00187 0.00299 0.00361 0.00569 Eigenvalues --- 0.00637 0.00970 0.01248 0.01447 0.01512 Eigenvalues --- 0.01803 0.01901 0.02015 0.02064 0.02074 Eigenvalues --- 0.02136 0.02144 0.02173 0.02175 0.02185 Eigenvalues --- 0.02198 0.02210 0.02213 0.02238 0.02249 Eigenvalues --- 0.02256 0.02273 0.02280 0.02296 0.02454 Eigenvalues --- 0.02485 0.02521 0.02687 0.02903 0.03936 Eigenvalues --- 0.04914 0.04979 0.05434 0.05564 0.05635 Eigenvalues --- 0.05712 0.05860 0.06102 0.06570 0.06613 Eigenvalues --- 0.07017 0.08259 0.08390 0.09319 0.12687 Eigenvalues --- 0.14745 0.15351 0.15369 0.15983 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16012 Eigenvalues --- 0.16060 0.16090 0.16208 0.17049 0.17151 Eigenvalues --- 0.17946 0.18982 0.20356 0.22060 0.22277 Eigenvalues --- 0.22724 0.23118 0.23308 0.23999 0.24181 Eigenvalues --- 0.24489 0.24746 0.24910 0.25034 0.25081 Eigenvalues --- 0.25195 0.25703 0.25874 0.26774 0.27179 Eigenvalues --- 0.28170 0.28883 0.29640 0.31125 0.31736 Eigenvalues --- 0.32411 0.33221 0.33765 0.34460 0.34510 Eigenvalues --- 0.34548 0.34603 0.34786 0.35249 0.35392 Eigenvalues --- 0.35403 0.35442 0.35480 0.35546 0.35551 Eigenvalues --- 0.35614 0.35632 0.35823 0.35996 0.36099 Eigenvalues --- 0.36237 0.41419 0.41946 0.42538 0.42973 Eigenvalues --- 0.43092 0.44842 0.45432 0.45683 0.46540 Eigenvalues --- 0.46763 0.47109 0.47645 0.47676 0.47803 Eigenvalues --- 0.48873 0.49392 0.49732 0.50684 0.52744 Eigenvalues --- 0.53695 0.54507 0.56388 0.56971 0.61580 Eigenvalues --- 0.64197 0.68379 1.26906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.54771121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53169 0.46831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 0.00000 -0.00000 0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R30 2.62832 0.00000 -0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.751435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721254 2.571820 2 9 0 -3.563303 -1.081507 1.750257 3 9 0 -7.003148 -1.086611 -1.416457 4 8 0 -0.861109 0.263013 -1.266420 5 7 0 -2.108790 2.032588 0.713270 6 7 0 1.543380 -1.030781 0.240098 7 7 0 -1.804678 2.730435 -0.400528 8 7 0 -3.487969 3.731864 0.714504 9 7 0 8.626444 0.976610 -1.667280 10 6 0 -1.548772 -0.219160 -0.143084 11 6 0 -0.888389 -1.573941 0.260456 12 6 0 -1.411875 0.799741 1.011143 13 6 0 -3.027572 -0.455754 -0.472382 14 6 0 -0.801920 -2.522863 -0.936001 15 6 0 0.473208 -1.397045 0.874661 16 6 0 -3.961895 -0.872439 0.475507 17 6 0 -3.506025 -0.265229 -1.770078 18 6 0 2.642917 -0.977244 1.065331 19 6 0 -5.298926 -1.091088 0.190668 20 6 0 -4.839358 -0.472337 -2.107388 21 6 0 -3.115105 2.640402 1.360355 22 6 0 2.394473 -1.319067 2.371413 23 6 0 -5.715843 -0.882086 -1.115284 24 6 0 3.936045 -0.568144 0.499411 25 6 0 -2.661448 3.737621 -0.355478 26 6 0 5.118842 -0.609048 1.251260 27 6 0 3.995108 -0.122721 -0.828453 28 6 0 6.325093 -0.212466 0.699465 29 6 0 5.196986 0.275485 -1.390848 30 6 0 6.371536 0.234049 -0.628600 31 6 0 7.614824 0.643485 -1.202015 32 1 0 -1.536542 -2.017189 1.023375 33 1 0 -0.351218 1.024851 1.150454 34 1 0 -1.821698 0.405573 1.941214 35 1 0 -0.139623 -2.106764 -1.696435 36 1 0 -1.790438 -2.680088 -1.375172 37 1 0 -0.406719 -3.491407 -0.618874 38 1 0 -1.041925 1.220490 -1.327637 39 1 0 -2.795741 0.047129 -2.527376 40 1 0 -5.987950 -1.412735 0.962340 41 1 0 -5.199578 -0.321583 -3.118695 42 1 0 -3.531528 2.262178 2.283746 43 1 0 3.077077 -1.351397 3.208468 44 1 0 -2.680762 4.500104 -1.121940 45 1 0 5.103974 -0.961169 2.277608 46 1 0 3.079660 -0.093582 -1.408897 47 1 0 7.235627 -0.248677 1.288009 48 1 0 5.233721 0.620574 -2.418735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067106 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325540 8.705770 3.118505 4.790247 7 N 5.927956 4.716943 6.528862 2.779975 1.349082 8 N 7.147254 4.924125 6.333655 4.780939 2.188533 9 N 9.349039 12.825964 15.767179 9.522792 11.046600 10 C 3.857078 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665050 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915701 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387881 5.635757 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947524 3.769020 6.059553 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131824 5.853410 23 C 7.483951 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620262 11.117792 5.178965 6.584040 25 C 7.067917 5.335865 6.576416 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546681 7.714036 27 C 4.969550 8.043544 11.056059 4.891160 6.654310 28 C 6.078417 9.981973 13.523433 7.465406 8.727591 29 C 6.287439 9.404821 12.275962 6.059386 7.803147 30 C 6.763993 10.300033 13.462801 7.260772 8.772189 31 C 8.189153 11.689399 14.721559 8.484713 10.007327 32 H 2.771179 2.347684 6.058261 3.301317 4.101747 33 H 3.279887 3.887673 7.436093 2.584892 2.072613 34 H 3.390623 2.298056 6.352006 3.351413 2.058505 35 H 4.375478 4.965121 6.944571 2.514219 5.178661 36 H 4.786861 3.932788 5.450983 3.088256 5.164518 37 H 3.825539 4.624330 7.066261 3.836855 5.931793 38 H 5.200375 4.596736 6.392713 0.976322 2.441927 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753418 5.457018 42 H 5.849640 3.386126 6.079312 4.871496 2.131499 43 H 2.447902 6.803960 11.093736 6.175780 6.676121 44 H 8.004255 6.338989 7.069734 4.613562 3.127905 45 H 4.436945 8.684139 12.658761 7.045635 7.964528 46 H 4.894649 7.421941 10.131593 3.959435 5.995349 47 H 6.780631 10.840857 14.517540 8.505532 9.636007 48 H 7.110597 9.882572 12.395967 6.213102 8.106523 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944230 2.253803 0.000000 9 N 7.605097 10.653115 12.650033 0.000000 10 C 3.219777 2.971847 4.484031 10.357995 0.000000 11 C 2.491774 4.450185 5.925838 10.037606 1.560251 12 C 3.560738 2.423776 3.604928 10.391010 1.545683 13 C 4.661747 3.413566 4.376849 11.802352 1.533383 14 C 3.018270 5.374885 7.004330 10.083409 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512581 4.289724 4.634797 12.902589 2.575382 17 C 5.488476 3.707324 4.706403 12.196292 2.545599 18 C 1.375811 5.973000 7.738640 6.862019 4.427778 19 C 6.842751 5.211845 5.178305 14.200115 3.864622 20 C 6.823628 4.730793 5.240671 13.550682 3.840644 21 C 6.036063 2.196824 1.321908 12.239230 3.590379 22 C 2.313000 6.458714 7.928453 7.772943 4.804338 23 C 7.386169 5.372001 5.440596 14.472755 4.330026 24 C 2.450739 6.681797 8.582094 5.392649 5.533336 25 C 6.385370 1.323068 1.352047 11.694465 4.115735 26 C 3.739550 7.862295 9.654472 4.830679 6.822997 27 C 2.824419 6.477741 8.557744 4.833367 5.586916 28 C 4.872929 8.715722 10.576112 3.508789 7.918818 29 C 4.208938 7.485373 9.581624 3.511292 6.877997 30 C 5.066115 8.551867 10.547440 2.591305 7.948107 31 C 6.461059 9.681154 11.682600 1.162248 9.264825 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940046 2.725272 4.166195 9.409589 2.157530 34 H 4.034930 3.299853 3.917332 11.068468 2.192961 35 H 2.782157 5.277336 7.149379 9.292576 2.821640 36 H 4.055078 5.497626 6.954243 11.043922 2.762719 37 H 3.255058 6.380696 7.965403 10.132145 3.498323 38 H 3.769591 1.929056 4.057151 9.677406 1.932008 39 H 5.258210 3.564523 4.956435 11.492172 2.703829 40 H 7.575517 6.043430 5.725228 15.040093 4.727884 41 H 7.566501 5.313059 5.835534 13.962478 4.710960 42 H 6.385512 3.225927 2.150441 12.848330 3.997231 43 H 3.356522 7.315582 8.669443 7.745193 5.823516 44 H 7.091490 2.102306 2.148093 11.856025 4.950860 45 H 4.102940 8.278274 9.914098 5.632489 7.118241 46 H 2.440836 5.731373 7.891554 5.654987 4.800045 47 H 5.840504 9.667129 11.452910 3.488472 8.900257 48 H 4.838904 7.619956 9.775745 3.493138 7.203191 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543756 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685254 8.328175 6.595622 4.727017 27 C 5.209636 5.785371 7.039583 5.365047 4.114399 28 C 7.353956 7.809122 9.428931 7.668572 5.973146 29 C 6.571071 7.051344 8.307927 6.635098 5.499452 30 C 7.534306 7.974350 9.425681 7.691134 6.301630 31 C 8.908447 9.295363 10.723864 8.996561 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903507 6.380764 5.604760 43 H 4.946233 5.441170 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272323 6.979277 45 H 6.352386 6.867389 8.598833 6.902591 4.858214 46 H 4.552320 5.179624 6.189225 4.603445 3.702330 47 H 8.295290 8.715224 10.415138 8.644091 6.871675 48 H 7.033790 7.480649 8.555450 6.964816 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648108 7.285492 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154905 25 C 4.861518 4.328650 7.237744 5.529105 5.053338 26 C 9.117618 9.145219 2.510049 10.482706 10.510232 27 C 8.097918 7.561346 2.478921 9.399756 8.933403 28 C 10.310569 10.136681 3.778513 11.668276 11.514813 29 C 9.417331 8.728035 3.758380 10.702004 10.089643 30 C 10.450989 9.955826 4.270742 11.773992 11.330046 31 C 11.795445 11.172365 5.699779 13.103940 12.536802 32 H 2.737325 3.840782 4.307101 3.963155 4.805917 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891722 4.130450 4.755223 4.170793 5.125249 35 H 4.566251 3.837882 4.079913 5.586695 4.992770 36 H 3.377548 2.988433 5.339510 4.157675 3.834869 37 H 4.549279 4.619436 4.296259 5.509136 5.565856 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644279 4.777230 7.078288 4.330019 5.335733 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749553 4.879502 7.945254 6.311827 5.509611 45 H 9.243669 9.539401 2.743479 10.610962 10.878281 46 H 7.330832 6.597815 2.663345 8.588034 7.958781 47 H 11.244276 11.168494 4.655468 12.610664 12.545279 48 H 9.755259 8.808437 4.626447 10.985237 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029965 8.838847 0.000000 24 C 7.794532 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590020 7.924479 0.000000 26 C 8.852611 3.030026 11.093488 1.402127 9.055830 27 C 7.936048 3.772588 9.744817 1.401826 7.709454 28 C 9.883976 4.412454 12.195320 2.423649 9.872892 29 C 9.069334 4.954926 10.977511 2.423791 8.649472 30 C 9.987134 5.218168 12.148553 2.801346 9.692493 31 C 11.210923 6.623674 13.417956 4.230403 10.765317 32 H 4.929359 4.213960 4.829997 5.685374 6.023661 33 H 3.208293 3.810972 6.127738 4.619752 3.868348 34 H 2.646651 4.575539 5.115135 6.014859 4.133100 35 H 6.382245 4.856901 5.738623 4.878541 6.504967 36 H 6.127436 5.779512 4.325408 6.384903 6.556327 37 H 6.989405 4.637624 5.936478 5.353095 7.577072 38 H 3.679610 5.651650 5.129467 5.596205 3.147045 39 H 4.684177 7.266563 3.374083 7.406548 4.284263 40 H 4.983932 8.500546 2.161516 9.970623 6.271239 41 H 5.760232 9.423686 2.143443 9.829095 5.527623 42 H 1.081255 6.924629 5.119671 8.182862 3.146343 43 H 7.595598 1.080581 9.809716 2.947932 8.457570 44 H 3.131922 8.474921 6.178975 8.491058 1.081304 45 H 9.020307 2.734646 11.339594 2.163448 9.450584 46 H 7.315637 4.032621 8.835656 2.144818 6.981986 47 H 10.746613 5.075064 13.187782 3.407519 10.795541 48 H 9.384249 5.896529 11.128788 3.407726 8.735371 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709759 4.911572 6.804959 6.148360 6.998987 34 H 7.048163 6.464162 8.264026 7.770553 8.588507 35 H 6.211563 4.667528 7.149912 5.852170 7.001062 36 H 7.676296 6.349139 8.732418 7.586815 8.698700 37 H 6.506706 5.546896 7.603076 6.796097 7.734589 38 H 6.924809 5.236898 7.774024 6.310392 7.511399 39 H 8.794845 7.002201 9.678300 8.076356 9.363720 40 H 11.139580 10.224115 12.374198 11.553804 12.569801 41 H 11.209324 9.477711 12.141182 10.556065 11.849050 42 H 9.172724 8.486682 10.285270 9.676598 10.519779 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621297 8.125508 10.326241 8.943078 10.019318 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314888 3.267285 0.000000 34 H 9.949093 2.606439 1.780764 0.000000 35 H 8.242558 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501385 4.709216 4.529978 1.776824 37 H 9.043370 2.479274 4.850792 4.872645 1.774743 38 H 8.676866 4.031684 2.579978 3.457965 3.467100 39 H 10.511521 4.295908 4.523060 4.587542 3.519187 40 H 13.926519 4.492675 6.144100 4.649957 6.461710 41 H 12.992841 5.783568 6.598872 6.127112 5.550932 42 H 11.790329 4.886869 3.595790 2.547121 6.814287 43 H 6.634988 5.148145 4.651364 5.356387 5.914035 44 H 10.994499 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839936 5.913870 7.067254 6.678376 46 H 4.599323 5.561073 4.424035 5.957828 3.807803 47 H 2.672071 8.952576 7.694219 9.104387 8.170294 48 H 2.674057 8.040049 6.640338 8.296646 6.069013 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968828 6.162082 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391015 7.161939 4.508362 5.347403 4.613579 43 H 6.816736 5.600449 6.645076 8.327411 9.339356 44 H 7.239611 8.323977 3.672052 4.670917 7.088257 45 H 7.989393 6.720078 7.451812 9.301077 11.178758 46 H 5.514437 4.931956 4.326760 5.982569 9.464908 47 H 9.719782 8.518037 8.804426 10.736527 13.278708 48 H 7.830850 7.208499 6.397978 8.050646 11.895038 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468837 7.588590 0.000000 44 H 5.794836 4.163030 9.281445 0.000000 45 H 11.648706 9.217478 2.264308 10.098740 0.000000 46 H 8.457020 7.930512 4.785621 7.373382 4.294283 47 H 13.193131 11.100789 4.711443 11.255824 2.455788 48 H 10.499111 10.081557 6.340757 8.909067 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979637894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2542 2083. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000001340 -0.000000961 2 9 0.000000152 -0.000001155 -0.000000374 3 9 -0.000000012 0.000000362 -0.000000121 4 8 -0.000000091 0.000000639 0.000000237 5 7 0.000000053 -0.000000578 0.000001163 6 7 0.000000077 -0.000000036 -0.000000583 7 7 -0.000000241 0.000000149 0.000001710 8 7 -0.000000138 -0.000000467 0.000002171 9 7 -0.000000131 0.000001409 0.000000062 10 6 0.000000046 -0.000000009 0.000000027 11 6 0.000000125 -0.000000192 -0.000000723 12 6 -0.000000000 -0.000000617 0.000000566 13 6 0.000000015 0.000000077 -0.000000003 14 6 0.000000087 0.000000442 -0.000001264 15 6 0.000000077 -0.000000499 -0.000000718 16 6 0.000000057 -0.000000523 -0.000000062 17 6 -0.000000136 0.000000761 0.000000041 18 6 0.000000155 -0.000000437 -0.000000602 19 6 0.000000070 -0.000000409 -0.000000238 20 6 -0.000000127 0.000000853 0.000000087 21 6 -0.000000097 -0.000000945 0.000001691 22 6 0.000000218 -0.000001157 -0.000000843 23 6 -0.000000018 0.000000280 -0.000000126 24 6 0.000000027 -0.000000054 -0.000000513 25 6 -0.000000280 -0.000000020 0.000002267 26 6 0.000000110 -0.000000396 -0.000000601 27 6 -0.000000013 0.000000686 -0.000000241 28 6 0.000000068 -0.000000018 -0.000000490 29 6 -0.000000075 0.000001049 -0.000000071 30 6 -0.000000048 0.000000702 -0.000000210 31 6 -0.000000221 0.000001039 0.000000001 32 1 0.000000170 -0.000000646 -0.000000956 33 1 -0.000000003 -0.000000657 0.000000629 34 1 0.000000074 -0.000001180 0.000000396 35 1 0.000000021 0.000000911 -0.000001093 36 1 0.000000058 0.000000636 -0.000001303 37 1 0.000000156 0.000000308 -0.000001822 38 1 -0.000000154 0.000000647 0.000000778 39 1 -0.000000144 0.000001206 0.000000244 40 1 0.000000133 -0.000000873 -0.000000358 41 1 -0.000000161 0.000001386 0.000000198 42 1 -0.000000032 -0.000001474 0.000001557 43 1 0.000000263 -0.000001572 -0.000000861 44 1 -0.000000328 0.000000429 0.000002676 45 1 0.000000189 -0.000000965 -0.000000761 46 1 -0.000000079 0.000000943 -0.000000181 47 1 0.000000075 -0.000000302 -0.000000516 48 1 -0.000000185 0.000001610 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002676 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 DE= -3.64D-12 DEPred=-2.75D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00125 0.00275 0.00296 0.00359 0.00544 Eigenvalues --- 0.00595 0.00971 0.01204 0.01454 0.01509 Eigenvalues --- 0.01805 0.01900 0.01989 0.02064 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02174 0.02184 Eigenvalues --- 0.02197 0.02207 0.02212 0.02238 0.02248 Eigenvalues --- 0.02250 0.02271 0.02279 0.02296 0.02456 Eigenvalues --- 0.02488 0.02520 0.02698 0.02902 0.03924 Eigenvalues --- 0.04871 0.04936 0.05402 0.05559 0.05633 Eigenvalues --- 0.05709 0.05862 0.06066 0.06569 0.06598 Eigenvalues --- 0.07008 0.08190 0.08387 0.09303 0.12557 Eigenvalues --- 0.14593 0.15136 0.15361 0.15977 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16062 0.16086 0.16197 0.17018 0.17158 Eigenvalues --- 0.17843 0.18949 0.20478 0.22063 0.22282 Eigenvalues --- 0.22720 0.23162 0.23179 0.23905 0.24170 Eigenvalues --- 0.24451 0.24726 0.24909 0.25032 0.25080 Eigenvalues --- 0.25198 0.25695 0.25865 0.26741 0.27094 Eigenvalues --- 0.28163 0.28880 0.29656 0.31027 0.31789 Eigenvalues --- 0.32376 0.33208 0.33681 0.34452 0.34509 Eigenvalues --- 0.34554 0.34593 0.34782 0.35261 0.35293 Eigenvalues --- 0.35404 0.35428 0.35462 0.35527 0.35548 Eigenvalues --- 0.35603 0.35629 0.35827 0.36011 0.36078 Eigenvalues --- 0.36269 0.41141 0.41862 0.42495 0.42976 Eigenvalues --- 0.43078 0.44912 0.45156 0.45679 0.46444 Eigenvalues --- 0.46774 0.46835 0.47588 0.47671 0.47745 Eigenvalues --- 0.48920 0.49277 0.49723 0.50680 0.52541 Eigenvalues --- 0.53632 0.54311 0.55941 0.56896 0.61426 Eigenvalues --- 0.64104 0.68034 1.26574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.25911398D-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= 1.25052424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 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2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 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D84 -0.00861 -0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00000 0.00000 -3.13456 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03797 0.00000 0.00000 0.00003 0.00003 -3.03794 D90 0.10439 0.00000 0.00000 0.00003 0.00003 0.10442 D91 0.10926 0.00000 0.00000 0.00004 0.00004 0.10930 D92 -3.03156 0.00000 0.00000 0.00004 0.00004 -3.03153 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000021 0.000004 NO Predicted change in Energy=-4.544245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721254 2.571824 2 9 0 -3.563303 -1.081500 1.750261 3 9 0 -7.003149 -1.086613 -1.416450 4 8 0 -0.861109 0.263005 -1.266423 5 7 0 -2.108785 2.032589 0.713259 6 7 0 1.543379 -1.030783 0.240101 7 7 0 -1.804671 2.730431 -0.400542 8 7 0 -3.487960 3.731869 0.714486 9 7 0 8.626437 0.976628 -1.667275 10 6 0 -1.548771 -0.219163 -0.143085 11 6 0 -0.888390 -1.573944 0.260461 12 6 0 -1.411873 0.799742 1.011137 13 6 0 -3.027572 -0.455756 -0.472381 14 6 0 -0.801923 -2.522870 -0.935993 15 6 0 0.473207 -1.397046 0.874665 16 6 0 -3.961895 -0.872437 0.475510 17 6 0 -3.506026 -0.265236 -1.770077 18 6 0 2.642916 -0.977246 1.065333 19 6 0 -5.298926 -1.091086 0.190674 20 6 0 -4.839360 -0.472344 -2.107385 21 6 0 -3.115099 2.640409 1.360342 22 6 0 2.394473 -1.319068 2.371415 23 6 0 -5.715844 -0.882088 -1.115279 24 6 0 3.936043 -0.568145 0.499413 25 6 0 -2.661439 3.737619 -0.355496 26 6 0 5.118847 -0.609085 1.251249 27 6 0 3.995098 -0.122682 -0.828439 28 6 0 6.325097 -0.212498 0.699455 29 6 0 5.196976 0.275530 -1.390832 30 6 0 6.371532 0.234057 -0.628596 31 6 0 7.614818 0.643499 -1.202010 32 1 0 -1.536544 -2.017188 1.023381 33 1 0 -0.351215 1.024851 1.150447 34 1 0 -1.821697 0.405579 1.941210 35 1 0 -0.139625 -2.106774 -1.696428 36 1 0 -1.790441 -2.680096 -1.375163 37 1 0 -0.406722 -3.491413 -0.618863 38 1 0 -1.041922 1.220482 -1.327644 39 1 0 -2.795742 0.047117 -2.527377 40 1 0 -5.987950 -1.412729 0.962347 41 1 0 -5.199580 -0.321594 -3.118693 42 1 0 -3.531522 2.262189 2.283735 43 1 0 3.077077 -1.351394 3.208471 44 1 0 -2.680752 4.500099 -1.121962 45 1 0 5.103985 -0.961241 2.277585 46 1 0 3.079645 -0.093516 -1.408873 47 1 0 7.235637 -0.248738 1.287989 48 1 0 5.233704 0.620650 -2.418709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608805 4.267310 6.290360 0.000000 5 N 5.067110 3.590062 6.182223 2.933815 0.000000 6 N 2.560281 5.325537 8.705769 3.118503 4.790243 7 N 5.927959 4.716944 6.528864 2.779974 1.349082 8 N 7.147259 4.924128 6.333658 4.780938 2.188533 9 N 9.349038 12.825958 15.767176 9.522787 11.046583 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665053 2.951953 6.380743 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915699 4.113238 6.383485 2.806026 5.017981 15 C 1.748712 4.142420 7.825693 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244769 9.960812 4.387881 5.635755 19 C 6.524277 2.333409 2.342486 4.863221 4.495269 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947529 3.769023 6.059554 4.199097 1.341949 22 C 1.711967 5.994777 10.134952 5.131826 5.853411 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620259 11.117791 5.178963 6.584034 25 C 7.067921 5.335868 6.576419 4.017950 2.086813 26 C 4.704571 8.709300 12.421250 6.546686 7.714049 27 C 4.969549 8.043535 11.056055 4.891148 6.654278 28 C 6.078417 9.981974 13.523434 7.465409 8.727598 29 C 6.287438 9.404811 12.275957 6.059375 7.803115 30 C 6.763992 10.300029 13.462800 7.260768 8.772176 31 C 8.189152 11.689393 14.721557 8.484708 10.007312 32 H 2.771179 2.347684 6.058260 3.301317 4.101747 33 H 3.279890 3.887673 7.436093 2.584892 2.072613 34 H 3.390627 2.298055 6.352005 3.351413 2.058506 35 H 4.375477 4.965121 6.944572 2.514219 5.178660 36 H 4.786860 3.932789 5.450983 3.088256 5.164519 37 H 3.825536 4.624330 7.066262 3.836855 5.931793 38 H 5.200377 4.596736 6.392715 0.976322 2.441926 39 H 6.453554 4.490113 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194245 41 H 8.345640 5.192454 2.595332 4.753419 5.457018 42 H 5.849645 3.386128 6.079312 4.871496 2.131499 43 H 2.447902 6.803959 11.093736 6.175781 6.676121 44 H 8.004258 6.338991 7.069738 4.613560 3.127904 45 H 4.436945 8.684146 12.658764 7.045645 7.964558 46 H 4.894648 7.421927 10.131586 3.959412 5.995296 47 H 6.780631 10.840861 14.517542 8.505539 9.636026 48 H 7.110596 9.882559 12.395961 6.213085 8.106476 6 7 8 9 10 6 N 0.000000 7 N 5.076080 0.000000 8 N 6.944225 2.253803 0.000000 9 N 7.605097 10.653096 12.650010 0.000000 10 C 3.219775 2.971847 4.484031 10.357989 0.000000 11 C 2.491774 4.450184 5.925838 10.037606 1.560251 12 C 3.560734 2.423776 3.604929 10.390998 1.545683 13 C 4.661746 3.413566 4.376850 11.802348 1.533383 14 C 3.018271 5.374885 7.004330 10.083414 2.548245 15 C 1.296953 4.883743 6.482459 8.864026 2.551787 16 C 5.512579 4.289725 4.634799 12.902584 2.575382 17 C 5.488475 3.707325 4.706404 12.196289 2.545599 18 C 1.375811 5.972997 7.738637 6.862019 4.427777 19 C 6.842749 5.211847 5.178308 14.200112 3.864622 20 C 6.823628 4.730794 5.240673 13.550679 3.840644 21 C 6.036059 2.196824 1.321908 12.239212 3.590379 22 C 2.313000 6.458715 7.928454 7.772942 4.804339 23 C 7.386168 5.372003 5.440599 14.472752 4.330026 24 C 2.450739 6.681790 8.582086 5.392648 5.533334 25 C 6.385365 1.323068 1.352047 11.694442 4.115734 26 C 3.739549 7.862308 9.654487 4.830679 6.823001 27 C 2.824421 6.477705 8.557706 4.833367 5.586905 28 C 4.872928 8.715730 10.576121 3.508789 7.918820 29 C 4.208939 7.485337 9.581584 3.511291 6.877987 30 C 5.066115 8.551853 10.547423 2.591305 7.948103 31 C 6.461059 9.681137 11.682580 1.162248 9.264820 32 H 3.327528 4.963803 6.079071 10.931091 2.143289 33 H 2.940041 2.725272 4.166195 9.409576 2.157530 34 H 4.034928 3.299853 3.917332 11.068458 2.192961 35 H 2.782158 5.277334 7.149379 9.292581 2.821639 36 H 4.055079 5.497626 6.954244 11.043926 2.762719 37 H 3.255060 6.380695 7.965404 10.132154 3.498323 38 H 3.769588 1.929054 4.057150 9.677395 1.932008 39 H 5.258210 3.564523 4.956434 11.492169 2.703829 40 H 7.575516 6.043432 5.725232 15.040089 4.727884 41 H 7.566501 5.313060 5.835535 13.962476 4.710960 42 H 6.385509 3.225927 2.150441 12.848312 3.997232 43 H 3.356522 7.315582 8.669443 7.745191 5.823517 44 H 7.091484 2.102305 2.148093 11.856000 4.950860 45 H 4.102937 8.278304 9.914135 5.632489 7.118250 46 H 2.440840 5.731313 7.891493 5.654987 4.800026 47 H 5.840502 9.667148 11.452932 3.488472 8.900262 48 H 4.838906 7.619902 9.775686 3.493138 7.203175 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670694 4.427407 5.898385 4.273309 2.218158 19 C 4.437437 4.399725 2.449967 4.852054 5.820565 20 C 4.736072 4.805315 2.440510 4.677362 6.162066 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521457 24 C 4.933953 5.543752 7.031995 5.322562 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140365 26 C 6.164375 6.685264 8.328178 6.595614 4.727015 27 C 5.209637 5.785347 7.039574 5.365061 4.114400 28 C 7.353954 7.809127 9.428933 7.668567 5.973146 29 C 6.571073 7.051321 8.307918 6.635111 5.499453 30 C 7.534306 7.974341 9.425677 7.691137 6.301629 31 C 8.908447 9.295353 10.723860 8.996565 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230137 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735700 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633027 6.461771 41 H 5.619023 5.714859 3.426162 5.380445 7.020257 42 H 5.078947 2.872485 3.903507 6.380764 5.604760 43 H 4.946233 5.441170 7.184537 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272323 6.979276 45 H 6.352382 6.867412 8.598839 6.902573 4.858211 46 H 4.552323 5.179584 6.189211 4.603471 3.702331 47 H 8.295288 8.715238 10.415143 8.644081 6.871674 48 H 7.033792 7.480616 8.555438 6.964837 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808524 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720226 4.288953 6.806555 4.478982 4.968645 22 C 6.648108 7.285493 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903834 7.786317 1.469629 9.254915 9.154904 25 C 4.861520 4.328651 7.237741 5.529108 5.053340 26 C 9.117620 9.145222 2.510049 10.482707 10.510234 27 C 8.097910 7.561340 2.478921 9.399749 8.933399 28 C 10.310570 10.136683 3.778513 11.668277 11.514815 29 C 9.417323 8.728029 3.758380 10.701998 10.089638 30 C 10.450985 9.955823 4.270741 11.773989 11.330045 31 C 11.795441 11.172362 5.699778 13.103936 12.536800 32 H 2.737324 3.840782 4.307101 3.963154 4.805917 33 H 4.134278 4.488499 3.602840 5.466096 5.744433 34 H 2.891721 4.130450 4.755222 4.170793 5.125248 35 H 4.566252 3.837883 4.079913 5.586696 4.992771 36 H 3.377549 2.988434 5.339511 4.157676 3.834870 37 H 4.549279 4.619437 4.296259 5.509136 5.565856 38 H 4.019691 2.911170 4.912675 5.076487 4.230152 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642459 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644280 4.777229 7.078286 4.330020 5.335733 43 H 7.566082 8.324838 2.218450 8.906868 9.576066 44 H 5.749556 4.879503 7.945251 6.311830 5.509613 45 H 9.243675 9.539406 2.743478 10.610967 10.878285 46 H 7.330819 6.597804 2.663345 8.588024 7.958773 47 H 11.244280 11.168498 4.655468 12.610667 12.545282 48 H 9.755248 8.808428 4.626447 10.985228 10.136971 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794525 2.538645 9.791053 0.000000 25 C 2.086570 7.652997 5.590023 7.924471 0.000000 26 C 8.852626 3.030027 11.093490 1.402127 9.055844 27 C 7.936015 3.772586 9.744812 1.401826 7.709415 28 C 9.883984 4.412454 12.195321 2.423649 9.872900 29 C 9.069300 4.954924 10.977506 2.423791 8.649431 30 C 9.987120 5.218167 12.148551 2.801346 9.692476 31 C 11.210906 6.623673 13.417954 4.230402 10.765297 32 H 4.929360 4.213960 4.829996 5.685374 6.023661 33 H 3.208293 3.810973 6.127738 4.619747 3.868348 34 H 2.646651 4.575540 5.115134 6.014856 4.133100 35 H 6.382244 4.856901 5.738624 4.878542 6.504966 36 H 6.127437 5.779511 4.325409 6.384904 6.556327 37 H 6.989406 4.637622 5.936478 5.353098 7.577072 38 H 3.679609 5.651651 5.129468 5.596200 3.147044 39 H 4.684176 7.266564 3.374083 7.406547 4.284263 40 H 4.983934 8.500545 2.161516 9.970621 6.271242 41 H 5.760232 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924630 5.119671 8.182856 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457569 44 H 3.131922 8.474921 6.178978 8.491050 1.081304 45 H 9.020341 2.734648 11.339598 2.163448 9.450619 46 H 7.315583 4.032619 8.835648 2.144818 6.981922 47 H 10.746633 5.075065 13.187785 3.407519 10.795563 48 H 9.384198 5.896527 11.128780 3.407726 8.735309 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806534 6.133307 8.072622 7.511675 8.386584 33 H 5.709771 4.911543 6.804966 6.148333 6.998977 34 H 7.048173 6.464141 8.264032 7.770533 8.588499 35 H 6.211554 4.667543 7.149906 5.852185 7.001066 36 H 7.676288 6.349152 8.732412 7.586828 8.698704 37 H 6.506693 5.546918 7.603067 6.796119 7.734595 38 H 6.924816 5.236875 7.774029 6.310370 7.511391 39 H 8.794847 7.002195 9.678302 8.076351 9.363718 40 H 11.139581 10.224108 12.374199 11.553798 12.569798 41 H 11.209326 9.477707 12.141183 10.556061 11.849049 42 H 9.172739 8.486651 10.285279 9.676566 10.519766 43 H 2.924135 4.318464 4.259328 5.319252 5.300016 44 H 9.621312 8.125468 10.326250 8.943034 10.019299 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314876 3.267285 0.000000 34 H 9.949083 2.606439 1.780764 0.000000 35 H 8.242562 3.058884 4.237517 4.730085 0.000000 36 H 9.976731 2.501385 4.709216 4.529979 1.776824 37 H 9.043377 2.479274 4.850792 4.872646 1.774743 38 H 8.676857 4.031684 2.579978 3.457965 3.467099 39 H 10.511519 4.295907 4.523060 4.587541 3.519188 40 H 13.926515 4.492674 6.144100 4.649956 6.461710 41 H 12.992839 5.783567 6.598873 6.127112 5.550933 42 H 11.790313 4.886870 3.595790 2.547121 6.814287 43 H 6.634986 5.148145 4.651364 5.356388 5.914035 44 H 10.994477 6.956058 4.761086 5.185180 7.101980 45 H 4.581164 6.839932 5.913898 7.067277 6.678358 46 H 4.599323 5.561077 4.423987 5.957794 3.807834 47 H 2.672071 8.952574 7.694235 9.104401 8.170283 48 H 2.674057 8.040052 6.640300 8.296616 6.069036 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427350 0.000000 40 H 4.968829 6.162082 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782465 2.502806 4.297323 42 H 6.391016 7.161940 4.508361 5.347402 4.613581 43 H 6.816736 5.600448 6.645076 8.327412 9.339356 44 H 7.239611 8.323977 3.672051 4.670917 7.088261 45 H 7.989376 6.720050 7.451829 9.301082 11.178762 46 H 5.514460 4.931996 4.326720 5.982558 9.464898 47 H 9.719771 8.518021 8.804437 10.736531 13.278711 48 H 7.830870 7.208532 6.397945 8.050637 11.895029 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468837 7.588591 0.000000 44 H 5.794838 4.163030 9.281445 0.000000 45 H 11.648708 9.217511 2.264314 10.098775 0.000000 46 H 8.457013 7.930462 4.785616 7.373316 4.294283 47 H 13.193133 11.100810 4.711445 11.255846 2.455789 48 H 10.499106 10.081509 6.340753 8.909001 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982365058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3430. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3430. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1305 821. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 -0.000001383 -0.000000959 2 9 0.000000133 -0.000001163 -0.000000334 3 9 -0.000000066 0.000000350 -0.000000136 4 8 -0.000000049 0.000000566 0.000000239 5 7 -0.000000159 -0.000000546 0.000001457 6 7 0.000000023 -0.000000042 -0.000000624 7 7 -0.000000126 0.000000083 0.000001607 8 7 -0.000000119 -0.000000733 0.000002275 9 7 -0.000000166 0.000001382 0.000000076 10 6 -0.000000053 -0.000000053 0.000000034 11 6 0.000000071 -0.000000185 -0.000000736 12 6 0.000000036 -0.000000656 0.000000578 13 6 -0.000000070 0.000000065 -0.000000106 14 6 0.000000077 0.000000427 -0.000001289 15 6 0.000000166 -0.000000452 -0.000000694 16 6 0.000000086 -0.000000477 -0.000000223 17 6 -0.000000028 0.000000747 0.000000212 18 6 0.000000055 -0.000000460 -0.000000635 19 6 0.000000125 -0.000000419 -0.000000174 20 6 -0.000000102 0.000000869 0.000000064 21 6 -0.000000058 -0.000000894 0.000001611 22 6 0.000000194 -0.000001166 -0.000000746 23 6 0.000000002 0.000000279 -0.000000082 24 6 0.000000083 -0.000000052 -0.000000471 25 6 -0.000000365 0.000000210 0.000002283 26 6 0.000000255 -0.000000356 -0.000000552 27 6 -0.000000008 0.000000713 -0.000000420 28 6 0.000000023 0.000000026 -0.000000559 29 6 0.000000056 0.000001021 -0.000000022 30 6 0.000000030 0.000000725 -0.000000249 31 6 -0.000000357 0.000001008 0.000000059 32 1 0.000000217 -0.000000633 -0.000000967 33 1 0.000000013 -0.000000645 0.000000635 34 1 0.000000087 -0.000001146 0.000000355 35 1 0.000000017 0.000000907 -0.000001088 36 1 0.000000085 0.000000642 -0.000001290 37 1 0.000000151 0.000000309 -0.000001824 38 1 -0.000000185 0.000000684 0.000000768 39 1 -0.000000160 0.000001211 0.000000241 40 1 0.000000125 -0.000000879 -0.000000361 41 1 -0.000000184 0.000001393 0.000000161 42 1 0.000000036 -0.000001412 0.000001427 43 1 0.000000282 -0.000001577 -0.000000851 44 1 -0.000000316 0.000000448 0.000002643 45 1 0.000000167 -0.000000923 -0.000000738 46 1 -0.000000089 0.000000903 -0.000000187 47 1 0.000000034 -0.000000277 -0.000000493 48 1 -0.000000214 0.000001562 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002643 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000050 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= 3.18D-11 DEPred=-4.54D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00100 0.00206 0.00302 0.00362 0.00564 Eigenvalues --- 0.00638 0.00970 0.01251 0.01444 0.01516 Eigenvalues --- 0.01804 0.01901 0.02010 0.02064 0.02074 Eigenvalues --- 0.02136 0.02142 0.02174 0.02175 0.02184 Eigenvalues --- 0.02199 0.02208 0.02212 0.02239 0.02249 Eigenvalues --- 0.02259 0.02275 0.02281 0.02297 0.02463 Eigenvalues --- 0.02483 0.02520 0.02696 0.02896 0.03930 Eigenvalues --- 0.04897 0.04946 0.05422 0.05563 0.05635 Eigenvalues --- 0.05712 0.05863 0.06107 0.06571 0.06599 Eigenvalues --- 0.07018 0.08227 0.08390 0.09315 0.12667 Eigenvalues --- 0.14695 0.15251 0.15371 0.15982 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16014 Eigenvalues --- 0.16062 0.16105 0.16206 0.17041 0.17147 Eigenvalues --- 0.17955 0.18965 0.20370 0.22064 0.22291 Eigenvalues --- 0.22722 0.23141 0.23283 0.23969 0.24187 Eigenvalues --- 0.24522 0.24735 0.24925 0.25020 0.25087 Eigenvalues --- 0.25202 0.25718 0.25871 0.26786 0.27138 Eigenvalues --- 0.28214 0.28878 0.29670 0.31076 0.31763 Eigenvalues --- 0.32416 0.33204 0.33743 0.34457 0.34513 Eigenvalues --- 0.34555 0.34597 0.34783 0.35262 0.35383 Eigenvalues --- 0.35402 0.35426 0.35479 0.35538 0.35558 Eigenvalues --- 0.35615 0.35630 0.35836 0.36005 0.36090 Eigenvalues --- 0.36258 0.41181 0.41858 0.42509 0.43024 Eigenvalues --- 0.43202 0.44914 0.45304 0.45696 0.46437 Eigenvalues --- 0.46766 0.47070 0.47642 0.47679 0.47783 Eigenvalues --- 0.48889 0.49557 0.49736 0.50695 0.52567 Eigenvalues --- 0.53739 0.54422 0.56250 0.56969 0.61569 Eigenvalues --- 0.64178 0.68473 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.81452836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26296 0.73704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 -0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 0.00000 -0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 -0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 -0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 0.00000 1.79029 A9 1.87353 0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 -0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 0.00000 -0.00000 0.00000 -0.00000 2.11053 A38 2.18997 -0.00000 0.00000 -0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 -0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 0.00000 0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 0.00000 -0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 -0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 -0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 0.00000 1.92252 A58 2.10813 0.00000 -0.00000 0.00000 -0.00000 2.10813 A59 2.25253 0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 0.00000 2.12663 A64 2.08321 0.00000 -0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 -0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 -0.00000 0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 0.00000 2.10878 A73 2.07147 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.739479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721256 2.571820 2 9 0 -3.563303 -1.081505 1.750259 3 9 0 -7.003148 -1.086610 -1.416455 4 8 0 -0.861109 0.263010 -1.266421 5 7 0 -2.108788 2.032588 0.713266 6 7 0 1.543379 -1.030782 0.240099 7 7 0 -1.804674 2.730433 -0.400533 8 7 0 -3.487964 3.731867 0.714499 9 7 0 8.626440 0.976619 -1.667278 10 6 0 -1.548772 -0.219161 -0.143084 11 6 0 -0.888390 -1.573943 0.260458 12 6 0 -1.411874 0.799740 1.011141 13 6 0 -3.027572 -0.455755 -0.472382 14 6 0 -0.801922 -2.522866 -0.935999 15 6 0 0.473207 -1.397046 0.874662 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506025 -0.265231 -1.770078 18 6 0 2.642916 -0.977246 1.065332 19 6 0 -5.298926 -1.091087 0.190670 20 6 0 -4.839359 -0.472338 -2.107387 21 6 0 -3.115102 2.640405 1.360351 22 6 0 2.394473 -1.319069 2.371413 23 6 0 -5.715843 -0.882086 -1.115282 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661443 3.737620 -0.355483 26 6 0 5.118843 -0.609057 1.251257 27 6 0 3.995104 -0.122710 -0.828450 28 6 0 6.325093 -0.212473 0.699462 29 6 0 5.196983 0.275498 -1.390844 30 6 0 6.371534 0.234053 -0.628599 31 6 0 7.614821 0.643491 -1.202013 32 1 0 -1.536543 -2.017190 1.023377 33 1 0 -0.351216 1.024849 1.150452 34 1 0 -1.821698 0.405575 1.941213 35 1 0 -0.139624 -2.106768 -1.696433 36 1 0 -1.790440 -2.680091 -1.375170 37 1 0 -0.406722 -3.491410 -0.618871 38 1 0 -1.041923 1.220487 -1.327639 39 1 0 -2.795741 0.047125 -2.527376 40 1 0 -5.987951 -1.412733 0.962342 41 1 0 -5.199579 -0.321585 -3.118694 42 1 0 -3.531524 2.262182 2.283743 43 1 0 3.077077 -1.351399 3.208468 44 1 0 -2.680757 4.500103 -1.121947 45 1 0 5.103976 -0.961187 2.277602 46 1 0 3.079655 -0.093565 -1.408890 47 1 0 7.235629 -0.248691 1.288004 48 1 0 5.233716 0.620596 -2.418728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067108 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118504 4.790245 7 N 5.927957 4.716944 6.528863 2.779974 1.349082 8 N 7.147257 4.924127 6.333657 4.780939 2.188533 9 N 9.349039 12.825961 15.767177 9.522789 11.046592 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665052 2.951953 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383485 2.806027 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244770 9.960812 4.387881 5.635755 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947527 3.769022 6.059554 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131825 5.853410 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620261 11.117791 5.178964 6.584036 25 C 7.067919 5.335867 6.576417 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546681 7.714037 27 C 4.969550 8.043541 11.056058 4.891156 6.654299 28 C 6.078417 9.981972 13.523433 7.465406 8.727590 29 C 6.287438 9.404818 12.275960 6.059382 7.803136 30 C 6.763993 10.300031 13.462800 7.260770 8.772183 31 C 8.189153 11.689396 14.721557 8.484710 10.007320 32 H 2.771178 2.347684 6.058261 3.301317 4.101747 33 H 3.279888 3.887673 7.436093 2.584892 2.072613 34 H 3.390626 2.298056 6.352005 3.351413 2.058505 35 H 4.375477 4.965121 6.944572 2.514219 5.178661 36 H 4.786860 3.932788 5.450983 3.088256 5.164519 37 H 3.825537 4.624329 7.066261 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194245 41 H 8.345640 5.192454 2.595332 4.753419 5.457018 42 H 5.849642 3.386128 6.079313 4.871496 2.131500 43 H 2.447902 6.803960 11.093736 6.175781 6.676121 44 H 8.004256 6.338991 7.069736 4.613561 3.127905 45 H 4.436945 8.684141 12.658762 7.045637 7.964534 46 H 4.894649 7.421937 10.131591 3.959428 5.995333 47 H 6.780631 10.840858 14.517540 8.505533 9.636009 48 H 7.110597 9.882567 12.395965 6.213096 8.106508 6 7 8 9 10 6 N 0.000000 7 N 5.076083 0.000000 8 N 6.944227 2.253803 0.000000 9 N 7.605097 10.653106 12.650021 0.000000 10 C 3.219776 2.971847 4.484031 10.357992 0.000000 11 C 2.491774 4.450184 5.925838 10.037605 1.560251 12 C 3.560736 2.423776 3.604929 10.391004 1.545683 13 C 4.661746 3.413566 4.376850 11.802350 1.533383 14 C 3.018271 5.374885 7.004331 10.083411 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289725 4.634798 12.902586 2.575382 17 C 5.488476 3.707324 4.706404 12.196290 2.545599 18 C 1.375811 5.972998 7.738638 6.862019 4.427777 19 C 6.842750 5.211846 5.178307 14.200113 3.864622 20 C 6.823628 4.730794 5.240672 13.550680 3.840644 21 C 6.036060 2.196824 1.321908 12.239221 3.590379 22 C 2.313000 6.458714 7.928454 7.772942 4.804339 23 C 7.386168 5.372002 5.440598 14.472753 4.330026 24 C 2.450739 6.681794 8.582089 5.392648 5.533335 25 C 6.385367 1.323068 1.352047 11.694454 4.115735 26 C 3.739550 7.862296 9.654473 4.830679 6.822998 27 C 2.824420 6.477729 8.557731 4.833366 5.586913 28 C 4.872928 8.715721 10.576111 3.508789 7.918818 29 C 4.208938 7.485360 9.581610 3.511291 6.877993 30 C 5.066115 8.551860 10.547431 2.591305 7.948105 31 C 6.461059 9.681146 11.682590 1.162248 9.264822 32 H 3.327528 4.963803 6.079071 10.931091 2.143289 33 H 2.940043 2.725273 4.166195 9.409583 2.157530 34 H 4.034929 3.299853 3.917332 11.068464 2.192961 35 H 2.782158 5.277335 7.149380 9.292578 2.821640 36 H 4.055079 5.497626 6.954244 11.043924 2.762719 37 H 3.255059 6.380696 7.965404 10.132150 3.498323 38 H 3.769590 1.929055 4.057150 9.677401 1.932008 39 H 5.258210 3.564522 4.956435 11.492170 2.703829 40 H 7.575517 6.043431 5.725230 15.040091 4.727884 41 H 7.566501 5.313059 5.835535 13.962477 4.710960 42 H 6.385510 3.225927 2.150441 12.848321 3.997232 43 H 3.356522 7.315582 8.669443 7.745192 5.823517 44 H 7.091487 2.102305 2.148093 11.856012 4.950860 45 H 4.102939 8.278280 9.914105 5.632488 7.118243 46 H 2.440837 5.731355 7.891535 5.654987 4.800039 47 H 5.840503 9.667131 11.452912 3.488472 8.900257 48 H 4.838904 7.619938 9.775725 3.493138 7.203185 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162067 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543754 7.031996 5.322562 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164376 6.685255 8.328176 6.595621 4.727016 27 C 5.209636 5.785363 7.039580 5.365051 4.114399 28 C 7.353955 7.809121 9.428931 7.668572 5.973146 29 C 6.571072 7.051337 8.307924 6.635102 5.499452 30 C 7.534306 7.974346 9.425679 7.691135 6.301630 31 C 8.908447 9.295358 10.723862 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078947 2.872485 3.903508 6.380765 5.604760 43 H 4.946233 5.441170 7.184537 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272323 6.979277 45 H 6.352385 6.867394 8.598834 6.902587 4.858213 46 H 4.552321 5.179612 6.189221 4.603452 3.702330 47 H 8.295289 8.715226 10.415139 8.644089 6.871675 48 H 7.033790 7.480639 8.555446 6.964823 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720225 4.288954 6.806556 4.478982 4.968646 22 C 6.648108 7.285492 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154905 25 C 4.861519 4.328650 7.237742 5.529106 5.053339 26 C 9.117618 9.145219 2.510049 10.482706 10.510232 27 C 8.097916 7.561344 2.478921 9.399754 8.933402 28 C 10.310569 10.136681 3.778513 11.668276 11.514813 29 C 9.417328 8.728033 3.758380 10.702002 10.089641 30 C 10.450987 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172363 5.699779 13.103938 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805917 33 H 4.134278 4.488499 3.602840 5.466096 5.744433 34 H 2.891721 4.130450 4.755222 4.170793 5.125248 35 H 4.566252 3.837882 4.079914 5.586696 4.992770 36 H 3.377548 2.988434 5.339511 4.157675 3.834870 37 H 4.549278 4.619436 4.296260 5.509136 5.565856 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644281 4.777230 7.078286 4.330021 5.335734 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749555 4.879503 7.945252 6.311828 5.509612 45 H 9.243670 9.539402 2.743478 10.610963 10.878282 46 H 7.330828 6.597811 2.663345 8.588031 7.958779 47 H 11.244276 11.168495 4.655468 12.610664 12.545279 48 H 9.755256 8.808434 4.626447 10.985234 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794528 2.538645 9.791053 0.000000 25 C 2.086570 7.652997 5.590022 7.924474 0.000000 26 C 8.852613 3.030026 11.093488 1.402127 9.055831 27 C 7.936037 3.772588 9.744815 1.401826 7.709441 28 C 9.883975 4.412454 12.195320 2.423649 9.872891 29 C 9.069322 4.954925 10.977509 2.423791 8.649457 30 C 9.987127 5.218168 12.148552 2.801346 9.692484 31 C 11.210915 6.623674 13.417955 4.230402 10.765307 32 H 4.929360 4.213960 4.829997 5.685374 6.023661 33 H 3.208292 3.810972 6.127738 4.619749 3.868348 34 H 2.646651 4.575540 5.115134 6.014858 4.133100 35 H 6.382245 4.856901 5.738624 4.878542 6.504967 36 H 6.127437 5.779512 4.325408 6.384904 6.556327 37 H 6.989406 4.637623 5.936478 5.353097 7.577072 38 H 3.679610 5.651650 5.129467 5.596202 3.147045 39 H 4.684177 7.266564 3.374083 7.406547 4.284263 40 H 4.983934 8.500546 2.161516 9.970622 6.271240 41 H 5.760232 9.423687 2.143443 9.829094 5.527623 42 H 1.081255 6.924629 5.119672 8.182858 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474920 6.178976 8.491053 1.081304 45 H 9.020314 2.734646 11.339595 2.163448 9.450591 46 H 7.315620 4.032621 8.835653 2.144818 6.981966 47 H 10.746615 5.075064 13.187782 3.407519 10.795544 48 H 9.384232 5.896529 11.128785 3.407726 8.735351 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709760 4.911563 6.804959 6.148351 6.998982 34 H 7.048165 6.464155 8.264026 7.770547 8.588504 35 H 6.211561 4.667532 7.149911 5.852175 7.001063 36 H 7.676294 6.349143 8.732417 7.586819 8.698702 37 H 6.506704 5.546903 7.603076 6.796105 7.734592 38 H 6.924809 5.236890 7.774024 6.310384 7.511395 39 H 8.794845 7.002198 9.678300 8.076354 9.363719 40 H 11.139580 10.224113 12.374198 11.553802 12.569799 41 H 11.209324 9.477709 12.141182 10.556063 11.849049 42 H 9.172726 8.486672 10.285270 9.676587 10.519772 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621298 8.125495 10.326240 8.943062 10.019308 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314882 3.267285 0.000000 34 H 9.949088 2.606439 1.780764 0.000000 35 H 8.242560 3.058884 4.237517 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676861 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587541 3.519188 40 H 13.926517 4.492675 6.144100 4.649956 6.461710 41 H 12.992839 5.783568 6.598872 6.127112 5.550933 42 H 11.790321 4.886870 3.595789 2.547121 6.814288 43 H 6.634987 5.148145 4.651364 5.356388 5.914035 44 H 10.994488 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913876 7.067260 6.678372 46 H 4.599323 5.561074 4.424021 5.957818 3.807812 47 H 2.672071 8.952576 7.694221 9.104390 8.170292 48 H 2.674057 8.040049 6.640326 8.296637 6.069020 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968828 6.162082 6.053185 4.949699 0.000000 41 H 4.497183 6.266450 4.782464 2.502806 4.297323 42 H 6.391016 7.161940 4.508362 5.347403 4.613581 43 H 6.816736 5.600449 6.645076 8.327412 9.339357 44 H 7.239611 8.323977 3.672052 4.670916 7.088259 45 H 7.989389 6.720072 7.451815 9.301078 11.178759 46 H 5.514443 4.931968 4.326748 5.982566 9.464905 47 H 9.719780 8.518035 8.804428 10.736527 13.278709 48 H 7.830856 7.208509 6.397968 8.050643 11.895035 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468837 7.588590 0.000000 44 H 5.794837 4.163030 9.281445 0.000000 45 H 11.648706 9.217485 2.264309 10.098747 0.000000 46 H 8.457018 7.930497 4.785620 7.373362 4.294283 47 H 13.193131 11.100791 4.711443 11.255826 2.455789 48 H 10.499109 10.081541 6.340756 8.909045 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980692264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1343 228. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000259 -0.000001371 -0.000000922 2 9 0.000000169 -0.000001168 -0.000000284 3 9 -0.000000016 0.000000362 -0.000000123 4 8 -0.000000105 0.000000628 0.000000256 5 7 -0.000000106 -0.000000440 0.000001258 6 7 0.000000060 -0.000000063 -0.000000617 7 7 -0.000000200 0.000000093 0.000001633 8 7 -0.000000225 -0.000000635 0.000002325 9 7 -0.000000159 0.000001388 0.000000072 10 6 -0.000000002 -0.000000018 0.000000017 11 6 0.000000103 -0.000000204 -0.000000765 12 6 0.000000016 -0.000000644 0.000000575 13 6 0.000000001 0.000000079 -0.000000034 14 6 0.000000080 0.000000460 -0.000001270 15 6 0.000000135 -0.000000436 -0.000000729 16 6 0.000000070 -0.000000482 -0.000000242 17 6 -0.000000090 0.000000751 0.000000127 18 6 0.000000120 -0.000000435 -0.000000628 19 6 0.000000040 -0.000000416 -0.000000253 20 6 -0.000000099 0.000000858 0.000000093 21 6 -0.000000076 -0.000000951 0.000001711 22 6 0.000000195 -0.000001155 -0.000000793 23 6 -0.000000014 0.000000268 -0.000000070 24 6 0.000000066 -0.000000054 -0.000000489 25 6 -0.000000149 0.000000015 0.000002213 26 6 0.000000104 -0.000000396 -0.000000576 27 6 -0.000000054 0.000000671 -0.000000256 28 6 0.000000043 -0.000000026 -0.000000444 29 6 -0.000000096 0.000001049 -0.000000105 30 6 -0.000000029 0.000000705 -0.000000207 31 6 -0.000000128 0.000001078 -0.000000041 32 1 0.000000174 -0.000000656 -0.000000951 33 1 0.000000000 -0.000000651 0.000000630 34 1 0.000000087 -0.000001163 0.000000380 35 1 0.000000013 0.000000904 -0.000001081 36 1 0.000000070 0.000000636 -0.000001297 37 1 0.000000160 0.000000304 -0.000001822 38 1 -0.000000151 0.000000654 0.000000775 39 1 -0.000000161 0.000001203 0.000000247 40 1 0.000000138 -0.000000872 -0.000000361 41 1 -0.000000170 0.000001389 0.000000183 42 1 0.000000007 -0.000001438 0.000001469 43 1 0.000000260 -0.000001574 -0.000000866 44 1 -0.000000336 0.000000467 0.000002642 45 1 0.000000184 -0.000000955 -0.000000774 46 1 -0.000000085 0.000000936 -0.000000180 47 1 0.000000083 -0.000000300 -0.000000507 48 1 -0.000000188 0.000001605 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000009 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= -7.82D-11 DEPred=-1.74D-11 R= 4.50D+00 Trust test= 4.50D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00121 0.00250 0.00293 0.00361 0.00553 Eigenvalues --- 0.00599 0.00973 0.01224 0.01451 0.01509 Eigenvalues --- 0.01804 0.01901 0.01996 0.02064 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02174 0.02184 Eigenvalues --- 0.02197 0.02208 0.02213 0.02238 0.02249 Eigenvalues --- 0.02250 0.02272 0.02279 0.02296 0.02461 Eigenvalues --- 0.02481 0.02520 0.02687 0.02896 0.03925 Eigenvalues --- 0.04875 0.04936 0.05422 0.05558 0.05633 Eigenvalues --- 0.05710 0.05868 0.06065 0.06573 0.06587 Eigenvalues --- 0.07014 0.08179 0.08388 0.09307 0.12585 Eigenvalues --- 0.14589 0.15159 0.15378 0.15977 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16009 0.16011 Eigenvalues --- 0.16063 0.16103 0.16200 0.17014 0.17155 Eigenvalues --- 0.17845 0.18950 0.20526 0.22063 0.22300 Eigenvalues --- 0.22721 0.23175 0.23226 0.23913 0.24183 Eigenvalues --- 0.24469 0.24720 0.24921 0.25028 0.25086 Eigenvalues --- 0.25205 0.25719 0.25864 0.26743 0.27109 Eigenvalues --- 0.28176 0.28879 0.29677 0.30993 0.31787 Eigenvalues --- 0.32405 0.33199 0.33741 0.34454 0.34510 Eigenvalues --- 0.34552 0.34591 0.34785 0.35270 0.35307 Eigenvalues --- 0.35402 0.35435 0.35457 0.35528 0.35548 Eigenvalues --- 0.35609 0.35627 0.35832 0.35982 0.36076 Eigenvalues --- 0.36283 0.41287 0.41959 0.42497 0.43005 Eigenvalues --- 0.43143 0.44882 0.45211 0.45685 0.46438 Eigenvalues --- 0.46708 0.46835 0.47586 0.47673 0.47749 Eigenvalues --- 0.48905 0.49364 0.49729 0.50677 0.52474 Eigenvalues --- 0.53629 0.54304 0.55942 0.56912 0.61556 Eigenvalues --- 0.64147 0.68071 1.26593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.98726566D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21494552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 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-0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.954059D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721248 2.571824 2 9 0 -3.563305 -1.081505 1.750258 3 9 0 -7.003146 -1.086616 -1.416459 4 8 0 -0.861108 0.263013 -1.266418 5 7 0 -2.108792 2.032589 0.713267 6 7 0 1.543380 -1.030781 0.240100 7 7 0 -1.804678 2.730435 -0.400531 8 7 0 -3.487972 3.731865 0.714497 9 7 0 8.626443 0.976610 -1.667283 10 6 0 -1.548772 -0.219159 -0.143082 11 6 0 -0.888389 -1.573940 0.260460 12 6 0 -1.411877 0.799743 1.011143 13 6 0 -3.027571 -0.455754 -0.472382 14 6 0 -0.801920 -2.522864 -0.935996 15 6 0 0.473208 -1.397042 0.874665 16 6 0 -3.961895 -0.872439 0.475507 17 6 0 -3.506023 -0.265231 -1.770078 18 6 0 2.642917 -0.977243 1.065333 19 6 0 -5.298926 -1.091090 0.190667 20 6 0 -4.839356 -0.472340 -2.107389 21 6 0 -3.115109 2.640403 1.360350 22 6 0 2.394474 -1.319062 2.371415 23 6 0 -5.715841 -0.882089 -1.115286 24 6 0 3.936046 -0.568144 0.499412 25 6 0 -2.661448 3.737621 -0.355483 26 6 0 5.118847 -0.609067 1.251254 27 6 0 3.995104 -0.122703 -0.828447 28 6 0 6.325097 -0.212485 0.699458 29 6 0 5.196983 0.275503 -1.390843 30 6 0 6.371536 0.234048 -0.628601 31 6 0 7.614823 0.643484 -1.202017 32 1 0 -1.536542 -2.017187 1.023379 33 1 0 -0.351219 1.024853 1.150455 34 1 0 -1.821701 0.405577 1.941214 35 1 0 -0.139623 -2.106766 -1.696430 36 1 0 -1.790438 -2.680091 -1.375166 37 1 0 -0.406718 -3.491407 -0.618867 38 1 0 -1.041924 1.220490 -1.327637 39 1 0 -2.795739 0.047126 -2.527376 40 1 0 -5.987951 -1.412736 0.962338 41 1 0 -5.199575 -0.321588 -3.118697 42 1 0 -3.531533 2.262179 2.283741 43 1 0 3.077078 -1.351389 3.208471 44 1 0 -2.680762 4.500103 -1.121947 45 1 0 5.103981 -0.961204 2.277596 46 1 0 3.079654 -0.093550 -1.408885 47 1 0 7.235634 -0.248711 1.287996 48 1 0 5.233714 0.620607 -2.418725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608802 4.267310 6.290360 0.000000 5 N 5.067106 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705769 3.118504 4.790249 7 N 5.927955 4.716943 6.528864 2.779975 1.349082 8 N 7.147255 4.924125 6.333654 4.780938 2.188533 9 N 9.349039 12.825965 15.767176 9.522791 11.046601 10 C 3.857078 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665050 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915701 4.113237 6.383483 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387880 5.635759 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947526 3.769020 6.059552 4.199097 1.341949 22 C 1.711967 5.994780 10.134953 5.131823 5.853411 23 C 7.483952 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620263 11.117791 5.178964 6.584042 25 C 7.067917 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709303 12.421249 6.546683 7.714048 27 C 4.969549 8.043542 11.056057 4.891155 6.654301 28 C 6.078417 9.981977 13.523433 7.465408 8.727601 29 C 6.287438 9.404819 12.275958 6.059382 7.803139 30 C 6.763993 10.300035 13.462800 7.260771 8.772190 31 C 8.189153 11.689399 14.721557 8.484711 10.007328 32 H 2.771179 2.347684 6.058262 3.301317 4.101747 33 H 3.279886 3.887673 7.436093 2.584892 2.072613 34 H 3.390625 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965120 6.944568 2.514220 5.178661 36 H 4.786861 3.932786 5.450980 3.088258 5.164518 37 H 3.825539 4.624329 7.066260 3.836856 5.931793 38 H 5.200374 4.596736 6.392714 0.976322 2.441926 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457017 42 H 5.849642 3.386124 6.079309 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175779 6.676122 44 H 8.004254 6.338990 7.069736 4.613561 3.127904 45 H 4.436945 8.684146 12.658763 7.045639 7.964547 46 H 4.894649 7.421937 10.131588 3.959424 5.995329 47 H 6.780631 10.840863 14.517541 8.505536 9.636023 48 H 7.110597 9.882568 12.395963 6.213095 8.106508 6 7 8 9 10 6 N 0.000000 7 N 5.076086 0.000000 8 N 6.944231 2.253803 0.000000 9 N 7.605097 10.653114 12.650034 0.000000 10 C 3.219777 2.971847 4.484030 10.357994 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391011 1.545683 13 C 4.661747 3.413566 4.376848 11.802351 1.533383 14 C 3.018269 5.374886 7.004329 10.083408 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512581 4.289725 4.634796 12.902588 2.575382 17 C 5.488475 3.707325 4.706401 12.196289 2.545599 18 C 1.375811 5.973001 7.738642 6.862019 4.427778 19 C 6.842751 5.211846 5.178304 14.200115 3.864622 20 C 6.823627 4.730794 5.240670 13.550679 3.840644 21 C 6.036065 2.196824 1.321908 12.239233 3.590379 22 C 2.313000 6.458714 7.928455 7.772942 4.804338 23 C 7.386168 5.372002 5.440595 14.472753 4.330026 24 C 2.450739 6.681798 8.582096 5.392648 5.533336 25 C 6.385370 1.323068 1.352047 11.694464 4.115734 26 C 3.739550 7.862306 9.654487 4.830679 6.823000 27 C 2.824420 6.477729 8.557733 4.833366 5.586912 28 C 4.872928 8.715732 10.576126 3.508789 7.918821 29 C 4.208938 7.485363 9.581614 3.511291 6.877994 30 C 5.066115 8.551867 10.547442 2.591305 7.948107 31 C 6.461059 9.681154 11.682602 1.162248 9.264824 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940048 2.725272 4.166196 9.409590 2.157530 34 H 4.034933 3.299853 3.917332 11.068471 2.192961 35 H 2.782157 5.277336 7.149378 9.292576 2.821639 36 H 4.055078 5.497627 6.954242 11.043921 2.762719 37 H 3.255056 6.380696 7.965402 10.132144 3.498323 38 H 3.769591 1.929055 4.057150 9.677404 1.932008 39 H 5.258209 3.564523 4.956433 11.492168 2.703829 40 H 7.575517 6.043431 5.725228 15.040092 4.727884 41 H 7.566500 5.313060 5.835532 13.962475 4.710959 42 H 6.385515 3.225927 2.150441 12.848333 3.997231 43 H 3.356522 7.315581 8.669444 7.745192 5.823516 44 H 7.091490 2.102306 2.148093 11.856023 4.950860 45 H 4.102939 8.278292 9.914123 5.632489 7.118246 46 H 2.440838 5.731349 7.891531 5.654987 4.800037 47 H 5.840503 9.667144 11.452930 3.488472 8.900261 48 H 4.838905 7.619937 9.775726 3.493138 7.203185 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563768 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543759 7.031996 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164376 6.685263 8.328178 6.595616 4.727016 27 C 5.209637 5.785364 7.039579 5.365052 4.114399 28 C 7.353955 7.809130 9.428933 7.668567 5.973146 29 C 6.571072 7.051339 8.307923 6.635102 5.499452 30 C 7.534305 7.974352 9.425680 7.691133 6.301629 31 C 8.908447 9.295365 10.723863 8.996560 7.712264 32 H 1.094813 2.819714 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903505 6.380762 5.604761 43 H 4.946233 5.441171 7.184538 5.796170 3.496981 44 H 6.482102 4.455649 5.010263 7.272323 6.979277 45 H 6.352383 6.867404 8.598837 6.902581 4.858212 46 H 4.552322 5.179610 6.189219 4.603456 3.702331 47 H 8.295288 8.715236 10.415142 8.644084 6.871675 48 H 7.033791 7.480639 8.555445 6.964824 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806561 4.478979 4.968643 22 C 6.648110 7.285492 1.372740 7.999752 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786317 1.469629 9.254917 9.154904 25 C 4.861518 4.328650 7.237745 5.529106 5.053338 26 C 9.117621 9.145220 2.510049 10.482708 10.510232 27 C 8.097916 7.561342 2.478921 9.399753 8.933400 28 C 10.310572 10.136681 3.778513 11.668278 11.514813 29 C 9.417329 8.728031 3.758380 10.702002 10.089639 30 C 10.450989 9.955824 4.270742 11.773991 11.330044 31 C 11.795445 11.172362 5.699779 13.103939 12.536800 32 H 2.737326 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130450 4.755226 4.170793 5.125249 35 H 4.566250 3.837880 4.079913 5.586693 4.992767 36 H 3.377546 2.988433 5.339510 4.157673 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777227 7.078292 4.330017 5.335730 43 H 7.566084 8.324837 2.218450 8.906870 9.576066 44 H 5.749554 4.879502 7.945255 6.311828 5.509612 45 H 9.243674 9.539403 2.743478 10.610966 10.878283 46 H 7.330826 6.597809 2.663345 8.588030 7.958776 47 H 11.244280 11.168496 4.655468 12.610667 12.545280 48 H 9.755255 8.808431 4.626447 10.985233 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029964 8.838848 0.000000 24 C 7.794535 2.538645 9.791054 0.000000 25 C 2.086570 7.652997 5.590021 7.924480 0.000000 26 C 8.852626 3.030027 11.093489 1.402127 9.055843 27 C 7.936039 3.772587 9.744814 1.401826 7.709441 28 C 9.883989 4.412454 12.195321 2.423649 9.872904 29 C 9.069326 4.954925 10.977508 2.423791 8.649460 30 C 9.987137 5.218168 12.148552 2.801346 9.692493 31 C 11.210926 6.623674 13.417955 4.230402 10.765317 32 H 4.929358 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810973 6.127738 4.619756 3.868348 34 H 2.646651 4.575541 5.115135 6.014863 4.133100 35 H 6.382244 4.856901 5.738621 4.878540 6.504967 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637623 5.936477 5.353094 7.577072 38 H 3.679609 5.651649 5.129468 5.596204 3.147045 39 H 4.684176 7.266562 3.374083 7.406546 4.284263 40 H 4.983931 8.500547 2.161516 9.970624 6.271239 41 H 5.760230 9.423686 2.143443 9.829093 5.527623 42 H 1.081255 6.924632 5.119668 8.182866 3.146343 43 H 7.595600 1.080581 9.809717 2.947931 8.457569 44 H 3.131922 8.474921 6.178976 8.491059 1.081304 45 H 9.020330 2.734647 11.339597 2.163448 9.450606 46 H 7.315617 4.032620 8.835651 2.144818 6.981961 47 H 10.746632 5.075065 13.187784 3.407519 10.795560 48 H 9.384233 5.896528 11.128783 3.407726 8.735350 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511674 8.386584 33 H 5.709770 4.911565 6.804969 6.148355 6.998989 34 H 7.048173 6.464157 8.264035 7.770550 8.588510 35 H 6.211557 4.667534 7.149908 5.852175 7.001062 36 H 7.676290 6.349144 8.732413 7.586820 8.698700 37 H 6.506697 5.546903 7.603068 6.796104 7.734587 38 H 6.924814 5.236889 7.774028 6.310384 7.511398 39 H 8.794845 7.002196 9.678300 8.076352 9.363718 40 H 11.139582 10.224113 12.374201 11.553802 12.569801 41 H 11.209324 9.477707 12.141181 10.556060 11.849047 42 H 9.172740 8.486675 10.285284 9.676592 10.519783 43 H 2.924134 4.318466 4.259328 5.319253 5.300017 44 H 9.621309 8.125495 10.326253 8.943065 10.019317 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314890 3.267284 0.000000 34 H 9.949095 2.606438 1.780764 0.000000 35 H 8.242558 3.058884 4.237519 4.730085 0.000000 36 H 9.976726 2.501384 4.709217 4.529978 1.776824 37 H 9.043368 2.479274 4.850793 4.872646 1.774743 38 H 8.676865 4.031684 2.579978 3.457965 3.467100 39 H 10.511518 4.295908 4.523060 4.587542 3.519186 40 H 13.926519 4.492675 6.144100 4.649956 6.461707 41 H 12.992838 5.783569 6.598872 6.127112 5.550929 42 H 11.790332 4.886868 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651364 5.356389 5.914036 44 H 10.994498 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913889 7.067270 6.678367 46 H 4.599323 5.561075 4.424018 5.957816 3.807816 47 H 2.672071 8.952575 7.694233 9.104400 8.170287 48 H 2.674057 8.040050 6.640327 8.296638 6.069022 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053185 4.949699 0.000000 41 H 4.497182 6.266448 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508361 5.347401 4.613577 43 H 6.816736 5.600449 6.645074 8.327410 9.339359 44 H 7.239612 8.323977 3.672052 4.670916 7.088258 45 H 7.989384 6.720062 7.451821 9.301078 11.178762 46 H 5.514447 4.931972 4.326743 5.982562 9.464904 47 H 9.719775 8.518025 8.804433 10.736528 13.278712 48 H 7.830858 7.208511 6.397966 8.050640 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468836 7.588594 0.000000 44 H 5.794837 4.163030 9.281444 0.000000 45 H 11.648706 9.217502 2.264311 10.098762 0.000000 46 H 8.457014 7.930494 4.785619 7.373356 4.294283 47 H 13.193130 11.100809 4.711444 11.255842 2.455789 48 H 10.499106 10.081543 6.340755 8.909044 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979992227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2457 937. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2311 1786. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000001343 -0.000000956 2 9 0.000000180 -0.000001174 -0.000000259 3 9 0.000000043 0.000000372 -0.000000099 4 8 -0.000000099 0.000000657 0.000000220 5 7 0.000000039 -0.000000446 0.000001031 6 7 0.000000154 0.000000012 -0.000000622 7 7 -0.000000323 0.000000165 0.000001833 8 7 -0.000000316 -0.000000352 0.000002340 9 7 -0.000000085 0.000001419 0.000000040 10 6 0.000000047 0.000000005 0.000000059 11 6 0.000000077 -0.000000169 -0.000000763 12 6 -0.000000014 -0.000000580 0.000000619 13 6 0.000000052 0.000000082 -0.000000074 14 6 0.000000102 0.000000426 -0.000001297 15 6 0.000000070 -0.000000536 -0.000000653 16 6 -0.000000037 -0.000000518 -0.000000184 17 6 -0.000000138 0.000000755 0.000000059 18 6 0.000000134 -0.000000444 -0.000000595 19 6 0.000000066 -0.000000409 -0.000000243 20 6 -0.000000143 0.000000842 0.000000136 21 6 0.000000006 -0.000001147 0.000001756 22 6 0.000000232 -0.000001168 -0.000000850 23 6 -0.000000033 0.000000285 -0.000000156 24 6 0.000000054 -0.000000046 -0.000000503 25 6 -0.000000037 -0.000000189 0.000002056 26 6 0.000000077 -0.000000390 -0.000000589 27 6 -0.000000030 0.000000663 -0.000000256 28 6 0.000000045 -0.000000018 -0.000000418 29 6 -0.000000101 0.000001021 -0.000000083 30 6 0.000000018 0.000000737 -0.000000265 31 6 -0.000000300 0.000001015 0.000000039 32 1 0.000000169 -0.000000648 -0.000000948 33 1 -0.000000031 -0.000000674 0.000000630 34 1 0.000000089 -0.000001184 0.000000380 35 1 0.000000019 0.000000912 -0.000001084 36 1 0.000000064 0.000000642 -0.000001293 37 1 0.000000153 0.000000309 -0.000001813 38 1 -0.000000149 0.000000620 0.000000783 39 1 -0.000000147 0.000001201 0.000000255 40 1 0.000000138 -0.000000873 -0.000000360 41 1 -0.000000163 0.000001389 0.000000191 42 1 -0.000000040 -0.000001436 0.000001541 43 1 0.000000249 -0.000001573 -0.000000885 44 1 -0.000000357 0.000000486 0.000002655 45 1 0.000000187 -0.000000930 -0.000000773 46 1 -0.000000057 0.000000920 -0.000000179 47 1 0.000000079 -0.000000277 -0.000000502 48 1 -0.000000188 0.000001590 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002655 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000035 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 Trust test= 0.00D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00118 0.00231 0.00298 0.00363 0.00553 Eigenvalues --- 0.00627 0.00971 0.01235 0.01453 0.01512 Eigenvalues --- 0.01805 0.01903 0.02006 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02175 0.02184 Eigenvalues --- 0.02199 0.02208 0.02212 0.02239 0.02249 Eigenvalues --- 0.02258 0.02274 0.02279 0.02297 0.02461 Eigenvalues --- 0.02484 0.02520 0.02684 0.02892 0.03926 Eigenvalues --- 0.04856 0.04941 0.05411 0.05559 0.05633 Eigenvalues --- 0.05711 0.05867 0.06095 0.06572 0.06592 Eigenvalues --- 0.07018 0.08205 0.08389 0.09308 0.12623 Eigenvalues --- 0.14660 0.15208 0.15345 0.15982 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16061 0.16096 0.16206 0.17033 0.17143 Eigenvalues --- 0.17872 0.18953 0.20400 0.22065 0.22290 Eigenvalues --- 0.22710 0.23130 0.23256 0.23932 0.24184 Eigenvalues --- 0.24460 0.24708 0.24922 0.25021 0.25071 Eigenvalues --- 0.25214 0.25695 0.25866 0.26764 0.27119 Eigenvalues --- 0.28187 0.28871 0.29679 0.30968 0.31710 Eigenvalues --- 0.32387 0.33176 0.33760 0.34457 0.34509 Eigenvalues --- 0.34531 0.34590 0.34785 0.35249 0.35371 Eigenvalues --- 0.35402 0.35435 0.35475 0.35520 0.35547 Eigenvalues --- 0.35610 0.35629 0.35820 0.35977 0.36059 Eigenvalues --- 0.36272 0.41285 0.41970 0.42485 0.43038 Eigenvalues --- 0.43198 0.44881 0.45050 0.45692 0.46408 Eigenvalues --- 0.46751 0.46995 0.47602 0.47671 0.47774 Eigenvalues --- 0.48881 0.49348 0.49720 0.50694 0.52209 Eigenvalues --- 0.53519 0.54310 0.55917 0.56976 0.61669 Eigenvalues --- 0.64166 0.68072 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.71008491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18218077D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 -0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 -0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00001 -0.00001 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 -0.00000 0.00000 -0.00000 -0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00000 0.00000 -0.99422 D11 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0.00000 0.00000 3.13883 D30 -0.90733 -0.00000 0.00000 0.00000 0.00000 -0.90733 D31 1.25610 0.00000 0.00000 0.00000 0.00000 1.25610 D32 -2.97754 -0.00000 0.00000 0.00000 0.00000 -2.97754 D33 -2.97794 0.00000 0.00000 0.00000 0.00000 -2.97794 D34 -0.81451 0.00000 0.00000 0.00000 0.00000 -0.81450 D35 1.23503 -0.00000 0.00000 0.00000 0.00000 1.23503 D36 1.18914 0.00000 0.00000 0.00000 0.00000 1.18914 D37 -2.93061 0.00000 0.00000 0.00000 0.00000 -2.93061 D38 -0.88107 -0.00000 0.00000 0.00000 0.00000 -0.88107 D39 1.17210 -0.00000 0.00000 0.00000 0.00000 1.17210 D40 -0.91222 -0.00000 0.00000 0.00000 0.00000 -0.91222 D41 -3.01295 0.00000 0.00000 0.00000 0.00000 -3.01295 D42 -3.05994 -0.00000 0.00000 0.00000 0.00000 -3.05994 D43 1.13893 -0.00000 0.00000 0.00000 0.00000 1.13893 D44 -0.96180 -0.00000 0.00000 0.00000 0.00000 -0.96180 D45 -0.95516 0.00000 0.00000 0.00000 0.00000 -0.95516 D46 -3.03947 0.00000 0.00000 0.00000 0.00000 -3.03947 D47 1.14298 0.00000 0.00000 0.00000 0.00000 1.14298 D48 -3.08548 0.00000 0.00000 0.00000 0.00000 -3.08548 D49 0.06267 -0.00000 0.00000 0.00000 0.00000 0.06267 D50 1.13784 -0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 -0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.97456 0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 0.00000 0.00000 0.00000 0.00000 2.17360 D54 1.12464 -0.00000 0.00000 0.00000 0.00000 1.12464 D55 -0.97655 -0.00000 0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 -0.00000 0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 0.00000 0.00000 0.00000 0.00000 -1.06628 D58 3.11571 0.00000 0.00000 0.00000 0.00000 3.11571 D59 1.02455 0.00000 0.00000 0.00000 0.00000 1.02455 D60 -3.11777 -0.00000 0.00000 0.00000 0.00000 -3.11777 D61 1.06422 -0.00000 0.00000 0.00000 0.00000 1.06422 D62 -1.02694 0.00000 0.00000 0.00000 0.00000 -1.02694 D63 1.93052 -0.00000 0.00000 -0.00001 -0.00001 1.93051 D64 -1.23582 -0.00000 0.00000 -0.00000 -0.00000 -1.23582 D65 -2.17802 -0.00000 0.00000 -0.00001 -0.00001 -2.17803 D66 0.93883 0.00000 0.00000 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-0.00861 D85 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 -0.00001 -0.00001 -3.13457 D87 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13830 D88 0.00160 -0.00000 0.00000 -0.00001 -0.00001 0.00160 D89 -3.03795 -0.00000 0.00000 -0.00007 -0.00007 -3.03802 D90 0.10441 -0.00000 0.00000 -0.00007 -0.00007 0.10434 D91 0.10928 -0.00000 0.00000 -0.00008 -0.00008 0.10920 D92 -3.03154 -0.00000 0.00000 -0.00008 -0.00008 -3.03162 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00001 -0.00001 -3.12840 D105 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13959 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.13097 0.00000 0.00000 0.00001 0.00001 3.13098 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00671 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.480796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721254 2.571813 2 9 0 -3.563305 -1.081519 1.750251 3 9 0 -7.003146 -1.086603 -1.416465 4 8 0 -0.861109 0.263025 -1.266415 5 7 0 -2.108794 2.032584 0.713287 6 7 0 1.543382 -1.030783 0.240093 7 7 0 -1.804685 2.730439 -0.400508 8 7 0 -3.487976 3.731858 0.714533 9 7 0 8.626450 0.976589 -1.667287 10 6 0 -1.548772 -0.219156 -0.143083 11 6 0 -0.888388 -1.573940 0.260447 12 6 0 -1.411877 0.799736 1.011151 13 6 0 -3.027571 -0.455750 -0.472384 14 6 0 -0.801918 -2.522854 -0.936017 15 6 0 0.473209 -1.397046 0.874654 16 6 0 -3.961895 -0.872443 0.475502 17 6 0 -3.506024 -0.265216 -1.770079 18 6 0 2.642917 -0.977243 1.065328 19 6 0 -5.298926 -1.091091 0.190661 20 6 0 -4.839357 -0.472323 -2.107391 21 6 0 -3.115110 2.640392 1.360377 22 6 0 2.394471 -1.319065 2.371409 23 6 0 -5.715842 -0.882080 -1.115290 24 6 0 3.936047 -0.568145 0.499409 25 6 0 -2.661457 3.737622 -0.355450 26 6 0 5.118832 -0.608985 1.251279 27 6 0 3.995122 -0.122787 -0.828478 28 6 0 6.325084 -0.212408 0.699483 29 6 0 5.197002 0.275413 -1.390874 30 6 0 6.371540 0.234038 -0.628605 31 6 0 7.614829 0.643468 -1.202021 32 1 0 -1.536540 -2.017194 1.023363 33 1 0 -0.351219 1.024846 1.150463 34 1 0 -1.821699 0.405562 1.941220 35 1 0 -0.139621 -2.106748 -1.696447 36 1 0 -1.790436 -2.680077 -1.375188 37 1 0 -0.406716 -3.491399 -0.618896 38 1 0 -1.041929 1.220502 -1.327627 39 1 0 -2.795740 0.047147 -2.527374 40 1 0 -5.987951 -1.412743 0.962329 41 1 0 -5.199576 -0.321562 -3.118697 42 1 0 -3.531529 2.262161 2.283767 43 1 0 3.077074 -1.351399 3.208465 44 1 0 -2.680775 4.500110 -1.121908 45 1 0 5.103954 -0.961048 2.277647 46 1 0 3.079683 -0.093695 -1.408937 47 1 0 7.235609 -0.248570 1.288044 48 1 0 5.233747 0.620449 -2.418778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429946 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608797 4.267310 6.290360 0.000000 5 N 5.067095 3.590060 6.182221 2.933815 0.000000 6 N 2.560281 5.325542 8.705771 3.118506 4.790252 7 N 5.927947 4.716940 6.528858 2.779975 1.349082 8 N 7.147243 4.924122 6.333651 4.780940 2.188533 9 N 9.349040 12.825970 15.767180 9.522797 11.046616 10 C 3.857073 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359230 2.388827 3.834250 12 C 3.665040 2.951953 6.380744 2.403895 1.447180 13 C 5.008222 2.370381 4.134545 2.416750 2.905473 14 C 3.915705 4.113239 6.383485 2.806027 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295944 16 C 5.219828 1.351878 3.588121 3.733421 3.453941 17 C 6.246781 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960813 4.387880 5.635756 19 C 6.524275 2.333409 2.342486 4.863221 4.495267 20 C 7.390009 4.108629 2.353020 4.132122 4.656904 21 C 5.947512 3.769018 6.059553 4.199098 1.341949 22 C 1.711967 5.994777 10.134951 5.131819 5.853402 23 C 7.483949 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117793 5.178965 6.584044 25 C 7.067907 5.335862 6.576410 4.017951 2.086813 26 C 4.704571 8.709292 12.421246 6.546670 7.714007 27 C 4.969551 8.043558 11.056065 4.891178 6.654356 28 C 6.078417 9.981968 13.523430 7.465398 8.727570 29 C 6.287440 9.404834 12.275967 6.059402 7.803191 30 C 6.763994 10.300038 13.462803 7.260776 8.772201 31 C 8.189154 11.689404 14.721560 8.484716 10.007342 32 H 2.771179 2.347686 6.058262 3.301317 4.101747 33 H 3.279876 3.887674 7.436092 2.584890 2.072613 34 H 3.390613 2.298057 6.352007 3.351413 2.058505 35 H 4.375482 4.965122 6.944571 2.514220 5.178661 36 H 4.786865 3.932789 5.450983 3.088257 5.164519 37 H 3.825546 4.624331 7.066262 3.836855 5.931793 38 H 5.200370 4.596735 6.392710 0.976322 2.441927 39 H 6.453549 4.490114 4.496863 2.319357 3.862090 40 H 6.927118 2.570883 2.606847 5.836095 5.194243 41 H 8.345637 5.192454 2.595332 4.753419 5.457018 42 H 5.849627 3.386125 6.079315 4.871497 2.131500 43 H 2.447901 6.803958 11.093734 6.175776 6.676113 44 H 8.004246 6.338986 7.069726 4.613562 3.127905 45 H 4.436945 8.684125 12.658756 7.045616 7.964470 46 H 4.894651 7.421964 10.131603 3.959471 5.995431 47 H 6.780631 10.840847 14.517535 8.505518 9.635968 48 H 7.110599 9.882591 12.395975 6.213128 8.106593 6 7 8 9 10 6 N 0.000000 7 N 5.076091 0.000000 8 N 6.944235 2.253803 0.000000 9 N 7.605097 10.653135 12.650056 0.000000 10 C 3.219779 2.971846 4.484031 10.358000 0.000000 11 C 2.491774 4.450184 5.925837 10.037605 1.560251 12 C 3.560742 2.423776 3.604928 10.391021 1.545683 13 C 4.661749 3.413563 4.376848 11.802356 1.533383 14 C 3.018268 5.374885 7.004330 10.083401 2.548246 15 C 1.296953 4.883745 6.482459 8.864026 2.551787 16 C 5.512583 4.289721 4.634794 12.902593 2.575382 17 C 5.488477 3.707321 4.706402 12.196294 2.545599 18 C 1.375811 5.973001 7.738640 6.862019 4.427777 19 C 6.842752 5.211841 5.178302 14.200119 3.864622 20 C 6.823629 4.730790 5.240670 13.550683 3.840644 21 C 6.036067 2.196824 1.321908 12.239249 3.590379 22 C 2.313000 6.458708 7.928445 7.772944 4.804335 23 C 7.386170 5.371997 5.440593 14.472757 4.330026 24 C 2.450739 6.681803 8.582099 5.392648 5.533338 25 C 6.385376 1.323067 1.352047 11.694489 4.115734 26 C 3.739553 7.862267 9.654438 4.830679 6.822988 27 C 2.824416 6.477794 8.557800 4.833366 5.586933 28 C 4.872930 8.715702 10.576087 3.508789 7.918811 29 C 4.208936 7.485425 9.581681 3.511291 6.878012 30 C 5.066115 8.551883 10.547456 2.591305 7.948111 31 C 6.461058 9.681173 11.682620 1.162248 9.264829 32 H 3.327528 4.963802 6.079069 10.931089 2.143289 33 H 2.940051 2.725274 4.166196 9.409601 2.157530 34 H 4.034934 3.299853 3.917331 11.068479 2.192961 35 H 2.782155 5.277336 7.149380 9.292568 2.821640 36 H 4.055077 5.497626 6.954242 11.043914 2.762719 37 H 3.255054 6.380696 7.965403 10.132134 3.498323 38 H 3.769597 1.929056 4.057151 9.677418 1.932007 39 H 5.258211 3.564521 4.956435 11.492173 2.703829 40 H 7.575519 6.043426 5.725224 15.040097 4.727884 41 H 7.566502 5.313055 5.835533 13.962478 4.710960 42 H 6.385516 3.225927 2.150442 12.848346 3.997232 43 H 3.356522 7.315576 8.669434 7.745196 5.823513 44 H 7.091496 2.102306 2.148093 11.856052 4.950859 45 H 4.102946 8.278217 9.914028 5.632487 7.118223 46 H 2.440830 5.731467 7.891650 5.654987 4.800076 47 H 5.840506 9.667089 11.452860 3.488472 8.900244 48 H 4.838900 7.620038 9.775835 3.493138 7.203214 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159873 3.096077 1.394662 3.834279 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898386 4.273310 2.218158 19 C 4.437439 4.399725 2.449967 4.852054 5.820567 20 C 4.736072 4.805316 2.440510 4.677362 6.162066 21 C 4.891700 2.531990 3.598996 6.106012 5.423363 22 C 3.911301 4.563759 6.183123 4.754479 2.436720 23 C 5.067113 5.086686 2.796763 5.183717 6.521458 24 C 4.933953 5.543759 7.031998 5.322560 3.580382 25 C 5.633454 3.472783 4.210948 6.556561 6.140367 26 C 6.164380 6.685232 8.328168 6.595638 4.727019 27 C 5.209633 5.785406 7.039595 5.365023 4.114398 28 C 7.353958 7.809106 9.428926 7.668583 5.973148 29 C 6.571068 7.051377 8.307938 6.635076 5.499451 30 C 7.534305 7.974359 9.425684 7.691128 6.301630 31 C 8.908446 9.295373 10.723868 8.996554 7.712264 32 H 1.094813 2.819714 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832220 4.230137 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404951 2.735697 3.771429 3.741289 39 H 3.746714 3.873323 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461773 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872484 3.903509 6.380764 5.604759 43 H 4.946233 5.441163 7.184534 5.796172 3.496980 44 H 6.482102 4.455649 5.010259 7.272323 6.979278 45 H 6.352393 6.867345 8.598820 6.902622 4.858219 46 H 4.552314 5.179687 6.189247 4.603400 3.702326 47 H 8.295293 8.715195 10.415129 8.644111 6.871677 48 H 7.033785 7.480700 8.555468 6.964782 6.130229 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423864 0.000000 21 C 3.720223 4.288954 6.806557 4.478979 4.968646 22 C 6.648107 7.285489 1.372740 7.999749 8.550140 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903838 7.786319 1.469629 9.254919 9.154906 25 C 4.861514 4.328647 7.237745 5.529100 5.053334 26 C 9.117612 9.145214 2.510049 10.482701 10.510227 27 C 8.097930 7.561355 2.478921 9.399765 8.933410 28 C 10.310565 10.136676 3.778514 11.668273 11.514810 29 C 9.417342 8.728044 3.758380 10.702013 10.089649 30 C 10.450992 9.955827 4.270742 11.773994 11.330048 31 C 11.795449 11.172366 5.699779 13.103943 12.536803 32 H 2.737326 3.840783 4.307102 3.963156 4.805918 33 H 4.134278 4.488498 3.602841 5.466096 5.744433 34 H 2.891723 4.130452 4.755222 4.170795 5.125250 35 H 4.566252 3.837881 4.079914 5.586695 4.992769 36 H 3.377548 2.988433 5.339511 4.157675 3.834869 37 H 4.549279 4.619436 4.296260 5.509137 5.565856 38 H 4.019689 2.911166 4.912678 5.076483 4.230148 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644280 4.777233 7.078286 4.330021 5.335736 43 H 7.566081 8.324835 2.218450 8.906867 9.576063 44 H 5.749549 4.879498 7.945256 6.311821 5.509605 45 H 9.243658 9.539392 2.743480 10.610954 10.878274 46 H 7.330852 6.597832 2.663345 8.588050 7.958794 47 H 11.244267 11.168486 4.655468 12.610657 12.545272 48 H 9.755276 8.808451 4.626447 10.985251 10.136988 21 22 23 24 25 21 C 0.000000 22 C 6.859662 0.000000 23 C 5.029965 8.838846 0.000000 24 C 7.794535 2.538646 9.791055 0.000000 25 C 2.086571 7.652989 5.590015 7.924485 0.000000 26 C 8.852579 3.030025 11.093484 1.402127 9.055798 27 C 7.936097 3.772590 9.744825 1.401826 7.709511 28 C 9.883952 4.412453 12.195317 2.423649 9.872869 29 C 9.069383 4.954928 10.977518 2.423792 8.649530 30 C 9.987148 5.218169 12.148555 2.801346 9.692510 31 C 11.210940 6.623675 13.417958 4.230403 10.765339 32 H 4.929358 4.213960 4.829999 5.685374 6.023660 33 H 3.208293 3.810963 6.127738 4.619756 3.868349 34 H 2.646650 4.575532 5.115136 6.014862 4.133099 35 H 6.382245 4.856904 5.738623 4.878540 6.504967 36 H 6.127436 5.779514 4.325408 6.384902 6.556326 37 H 6.989405 4.637629 5.936478 5.353093 7.577071 38 H 3.679611 5.651646 5.129464 5.596209 3.147045 39 H 4.684179 7.266560 3.374083 7.406548 4.284261 40 H 4.983931 8.500545 2.161516 9.970625 6.271233 41 H 5.760233 9.423684 2.143443 9.829095 5.527618 42 H 1.081255 6.924618 5.119674 8.182864 3.146344 43 H 7.595588 1.080581 9.809714 2.947933 8.457563 44 H 3.131922 8.474914 6.178968 8.491066 1.081304 45 H 9.020242 2.734642 11.339588 2.163449 9.450519 46 H 7.315722 4.032625 8.835669 2.144818 6.982085 47 H 10.746567 5.075063 13.187776 3.407519 10.795495 48 H 9.384326 5.896532 11.128799 3.407726 8.735464 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806540 6.133301 8.072626 7.511670 8.386583 33 H 5.709732 4.911614 6.804940 6.148399 6.998997 34 H 7.048142 6.464193 8.264011 7.770583 8.588515 35 H 6.211579 4.667502 7.149924 5.852146 7.001056 36 H 7.676310 6.349118 8.732429 7.586795 8.698696 37 H 6.506731 5.546859 7.603094 6.796063 7.734580 38 H 6.924793 5.236932 7.774013 6.310424 7.511409 39 H 8.794839 7.002209 9.678296 8.076365 9.363722 40 H 11.139576 10.224124 12.374195 11.553813 12.569804 41 H 11.209320 9.477716 12.141178 10.556069 11.849050 42 H 9.172692 8.486727 10.285246 9.676643 10.519790 43 H 2.924129 4.318473 4.259326 5.319260 5.300021 44 H 9.621265 8.125570 10.326218 8.943141 10.019338 45 H 1.085173 3.402969 2.131248 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314900 3.267285 0.000000 34 H 9.949102 2.606439 1.780764 0.000000 35 H 8.242551 3.058884 4.237518 4.730086 0.000000 36 H 9.976720 2.501385 4.709216 4.529979 1.776824 37 H 9.043359 2.479274 4.850792 4.872646 1.774743 38 H 8.676877 4.031684 2.579979 3.457966 3.467100 39 H 10.511523 4.295908 4.523059 4.587543 3.519186 40 H 13.926522 4.492676 6.144101 4.649958 6.461710 41 H 12.992841 5.783569 6.598872 6.127114 5.550931 42 H 11.790343 4.886868 3.595789 2.547120 6.814288 43 H 6.634990 5.148144 4.651356 5.356380 5.914038 44 H 10.994524 6.956056 4.761088 5.185180 7.101981 45 H 4.581162 6.839944 5.913817 7.067212 6.678408 46 H 4.599323 5.561066 4.424111 5.957882 3.807751 47 H 2.672071 8.952580 7.694185 9.104359 8.170314 48 H 2.674057 8.040043 6.640396 8.296691 6.068974 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807058 0.000000 39 H 3.126647 4.676648 2.427346 0.000000 40 H 4.968828 6.162083 6.053182 4.949699 0.000000 41 H 4.497183 6.266449 4.782460 2.502806 4.297323 42 H 6.391016 7.161939 4.508363 5.347406 4.613580 43 H 6.816738 5.600454 6.645073 8.327408 9.339355 44 H 7.239609 8.323977 3.672052 4.670914 7.088250 45 H 7.989423 6.720128 7.451781 9.301067 11.178750 46 H 5.514397 4.931890 4.326824 5.982586 9.464923 47 H 9.719800 8.518069 8.804405 10.736519 13.278702 48 H 7.830817 7.208446 6.398029 8.050660 11.895051 41 42 43 44 45 41 H 0.000000 42 H 6.216480 0.000000 43 H 10.468834 7.588579 0.000000 44 H 5.794830 4.163030 9.281439 0.000000 45 H 11.648700 9.217412 2.264297 10.098674 0.000000 46 H 8.457029 7.930590 4.785627 7.373487 4.294284 47 H 13.193125 11.100743 4.711440 11.255776 2.455787 48 H 10.499119 10.081627 6.340764 8.909169 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757877 0.0627443 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978972147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3506 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2425 764. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001379 -0.000000926 2 9 0.000000125 -0.000001137 -0.000000495 3 9 -0.000000204 0.000000332 -0.000000175 4 8 -0.000000146 0.000000591 0.000000200 5 7 -0.000000375 -0.000000653 0.000001646 6 7 -0.000000042 -0.000000144 -0.000000587 7 7 0.000000054 -0.000000049 0.000001411 8 7 -0.000000011 -0.000000917 0.000002219 9 7 -0.000000248 0.000001361 0.000000114 10 6 -0.000000027 -0.000000073 0.000000041 11 6 0.000000123 -0.000000260 -0.000000675 12 6 0.000000015 -0.000000648 0.000000469 13 6 -0.000000192 0.000000060 0.000000005 14 6 0.000000055 0.000000460 -0.000001265 15 6 0.000000247 -0.000000310 -0.000000800 16 6 0.000000276 -0.000000455 -0.000000158 17 6 0.000000025 0.000000747 0.000000277 18 6 -0.000000055 -0.000000404 -0.000000736 19 6 0.000000149 -0.000000417 -0.000000118 20 6 -0.000000054 0.000000885 -0.000000012 21 6 -0.000000006 -0.000000672 0.000001522 22 6 0.000000222 -0.000001180 -0.000000662 23 6 0.000000033 0.000000272 -0.000000059 24 6 0.000000077 -0.000000067 -0.000000477 25 6 -0.000000573 0.000000400 0.000002506 26 6 0.000000285 -0.000000375 -0.000000534 27 6 -0.000000081 0.000000705 -0.000000359 28 6 0.000000056 -0.000000014 -0.000000572 29 6 0.000000042 0.000001089 -0.000000037 30 6 -0.000000055 0.000000673 -0.000000146 31 6 -0.000000077 0.000001100 -0.000000068 32 1 0.000000179 -0.000000661 -0.000000975 33 1 0.000000042 -0.000000602 0.000000647 34 1 0.000000081 -0.000001161 0.000000338 35 1 0.000000011 0.000000905 -0.000001077 36 1 0.000000082 0.000000640 -0.000001295 37 1 0.000000155 0.000000313 -0.000001822 38 1 -0.000000091 0.000000716 0.000000775 39 1 -0.000000161 0.000001198 0.000000235 40 1 0.000000119 -0.000000880 -0.000000359 41 1 -0.000000197 0.000001387 0.000000157 42 1 0.000000040 -0.000001423 0.000001369 43 1 0.000000308 -0.000001581 -0.000000828 44 1 -0.000000288 0.000000381 0.000002656 45 1 0.000000162 -0.000000999 -0.000000770 46 1 -0.000000130 0.000000950 -0.000000170 47 1 0.000000056 -0.000000317 -0.000000530 48 1 -0.000000205 0.000001613 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000061 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 DE= -3.55D-11 DEPred=-1.48D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00142 0.00246 0.00294 0.00363 0.00550 Eigenvalues --- 0.00617 0.00972 0.01245 0.01458 0.01508 Eigenvalues --- 0.01804 0.01902 0.02009 0.02064 0.02074 Eigenvalues --- 0.02136 0.02144 0.02174 0.02175 0.02184 Eigenvalues --- 0.02198 0.02209 0.02213 0.02238 0.02249 Eigenvalues --- 0.02253 0.02272 0.02279 0.02296 0.02462 Eigenvalues --- 0.02482 0.02519 0.02683 0.02891 0.03925 Eigenvalues --- 0.04865 0.04937 0.05430 0.05558 0.05633 Eigenvalues --- 0.05710 0.05864 0.06079 0.06571 0.06593 Eigenvalues --- 0.07001 0.08209 0.08387 0.09312 0.12595 Eigenvalues --- 0.14577 0.15117 0.15345 0.15979 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16014 Eigenvalues --- 0.16061 0.16095 0.16207 0.17013 0.17153 Eigenvalues --- 0.17829 0.18966 0.20508 0.22062 0.22302 Eigenvalues --- 0.22718 0.23149 0.23266 0.23948 0.24183 Eigenvalues --- 0.24436 0.24707 0.24923 0.25028 0.25073 Eigenvalues --- 0.25210 0.25690 0.25866 0.26764 0.27120 Eigenvalues --- 0.28163 0.28872 0.29681 0.30926 0.31728 Eigenvalues --- 0.32387 0.33186 0.33812 0.34458 0.34505 Eigenvalues --- 0.34520 0.34588 0.34786 0.35257 0.35358 Eigenvalues --- 0.35401 0.35430 0.35466 0.35524 0.35551 Eigenvalues --- 0.35604 0.35630 0.35819 0.35954 0.36072 Eigenvalues --- 0.36244 0.41308 0.41895 0.42498 0.42995 Eigenvalues --- 0.43160 0.44888 0.45094 0.45689 0.46376 Eigenvalues --- 0.46763 0.47019 0.47611 0.47677 0.47763 Eigenvalues --- 0.48897 0.49172 0.49746 0.50710 0.52545 Eigenvalues --- 0.53661 0.54271 0.55961 0.56956 0.61494 Eigenvalues --- 0.64236 0.68031 1.26657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.78509245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41604898D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54939 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87441 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 -0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79618 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 0.00001 0.00001 -0.71618 D7 1.40694 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00000 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D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12840 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13098 -0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.561314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721245 2.571824 2 9 0 -3.563303 -1.081505 1.750259 3 9 0 -7.003146 -1.086616 -1.416457 4 8 0 -0.861109 0.263012 -1.266420 5 7 0 -2.108791 2.032589 0.713266 6 7 0 1.543380 -1.030782 0.240100 7 7 0 -1.804678 2.730435 -0.400533 8 7 0 -3.487972 3.731864 0.714496 9 7 0 8.626443 0.976611 -1.667280 10 6 0 -1.548772 -0.219159 -0.143083 11 6 0 -0.888389 -1.573940 0.260459 12 6 0 -1.411876 0.799743 1.011141 13 6 0 -3.027571 -0.455754 -0.472382 14 6 0 -0.801920 -2.522864 -0.935997 15 6 0 0.473208 -1.397042 0.874664 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506024 -0.265232 -1.770078 18 6 0 2.642917 -0.977243 1.065333 19 6 0 -5.298925 -1.091090 0.190669 20 6 0 -4.839357 -0.472341 -2.107388 21 6 0 -3.115108 2.640403 1.360349 22 6 0 2.394473 -1.319060 2.371416 23 6 0 -5.715842 -0.882090 -1.115284 24 6 0 3.936046 -0.568145 0.499412 25 6 0 -2.661449 3.737620 -0.355485 26 6 0 5.118847 -0.609072 1.251253 27 6 0 3.995104 -0.122699 -0.828446 28 6 0 6.325097 -0.212489 0.699457 29 6 0 5.196982 0.275507 -1.390840 30 6 0 6.371536 0.234048 -0.628600 31 6 0 7.614823 0.643485 -1.202015 32 1 0 -1.536542 -2.017187 1.023378 33 1 0 -0.351218 1.024854 1.150452 34 1 0 -1.821699 0.405577 1.941214 35 1 0 -0.139622 -2.106766 -1.696431 36 1 0 -1.790437 -2.680091 -1.375167 37 1 0 -0.406718 -3.491407 -0.618868 38 1 0 -1.041924 1.220489 -1.327638 39 1 0 -2.795740 0.047125 -2.527376 40 1 0 -5.987950 -1.412736 0.962341 41 1 0 -5.199577 -0.321589 -3.118695 42 1 0 -3.531531 2.262179 2.283740 43 1 0 3.077077 -1.351385 3.208472 44 1 0 -2.680763 4.500102 -1.121949 45 1 0 5.103981 -0.961213 2.277594 46 1 0 3.079653 -0.093543 -1.408883 47 1 0 7.235635 -0.248719 1.287995 48 1 0 5.233714 0.620614 -2.418722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067104 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118505 4.790249 7 N 5.927953 4.716943 6.528863 2.779974 1.349082 8 N 7.147252 4.924124 6.333653 4.780938 2.188533 9 N 9.349038 12.825963 15.767177 9.522791 11.046599 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383484 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020004 4.295944 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614187 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960812 4.387881 5.635758 19 C 6.524276 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947522 3.769020 6.059551 4.199097 1.341949 22 C 1.711967 5.994778 10.134952 5.131823 5.853409 23 C 7.483950 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620262 11.117791 5.178965 6.584042 25 C 7.067915 5.335865 6.576416 4.017950 2.086813 26 C 4.704571 8.709301 12.421250 6.546684 7.714049 27 C 4.969549 8.043540 11.056057 4.891155 6.654298 28 C 6.078417 9.981975 13.523434 7.465409 8.727602 29 C 6.287438 9.404817 12.275959 6.059382 7.803136 30 C 6.763992 10.300033 13.462801 7.260772 8.772189 31 C 8.189152 11.689397 14.721558 8.484711 10.007327 32 H 2.771180 2.347683 6.058260 3.301317 4.101747 33 H 3.279885 3.887673 7.436093 2.584891 2.072613 34 H 3.390621 2.298056 6.352007 3.351413 2.058505 35 H 4.375479 4.965120 6.944570 2.514219 5.178660 36 H 4.786862 3.932787 5.450982 3.088257 5.164519 37 H 3.825540 4.624329 7.066261 3.836855 5.931793 38 H 5.200373 4.596736 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849638 3.386124 6.079309 4.871495 2.131499 43 H 2.447902 6.803960 11.093735 6.175779 6.676119 44 H 8.004252 6.338989 7.069735 4.613561 3.127904 45 H 4.436945 8.684145 12.658763 7.045641 7.964550 46 H 4.894649 7.421934 10.131589 3.959423 5.995324 47 H 6.780631 10.840862 14.517542 8.505537 9.636025 48 H 7.110596 9.882566 12.395964 6.213094 8.106504 6 7 8 9 10 6 N 0.000000 7 N 5.076086 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653113 12.650033 0.000000 10 C 3.219777 2.971847 4.484030 10.357994 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560739 2.423776 3.604928 10.391009 1.545683 13 C 4.661747 3.413566 4.376848 11.802351 1.533383 14 C 3.018268 5.374885 7.004329 10.083408 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289724 4.634795 12.902588 2.575382 17 C 5.488476 3.707324 4.706401 12.196290 2.545599 18 C 1.375811 5.973001 7.738642 6.862019 4.427778 19 C 6.842750 5.211846 5.178304 14.200114 3.864622 20 C 6.823628 4.730794 5.240669 13.550680 3.840644 21 C 6.036064 2.196824 1.321908 12.239230 3.590378 22 C 2.313000 6.458713 7.928453 7.772942 4.804338 23 C 7.386168 5.372002 5.440594 14.472754 4.330026 24 C 2.450739 6.681799 8.582096 5.392648 5.533337 25 C 6.385371 1.323068 1.352047 11.694464 4.115734 26 C 3.739550 7.862308 9.654489 4.830678 6.823001 27 C 2.824421 6.477727 8.557730 4.833366 5.586912 28 C 4.872928 8.715734 10.576127 3.508789 7.918821 29 C 4.208939 7.485360 9.581611 3.511291 6.877993 30 C 5.066115 8.551867 10.547441 2.591305 7.948107 31 C 6.461059 9.681153 11.682600 1.162248 9.264824 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940048 2.725272 4.166196 9.409588 2.157530 34 H 4.034932 3.299853 3.917332 11.068467 2.192961 35 H 2.782156 5.277335 7.149378 9.292576 2.821639 36 H 4.055077 5.497627 6.954242 11.043921 2.762719 37 H 3.255055 6.380696 7.965402 10.132144 3.498323 38 H 3.769592 1.929055 4.057150 9.677404 1.932008 39 H 5.258210 3.564523 4.956433 11.492170 2.703829 40 H 7.575517 6.043430 5.725227 15.040092 4.727884 41 H 7.566501 5.313059 5.835532 13.962477 4.710959 42 H 6.385514 3.225927 2.150441 12.848330 3.997230 43 H 3.356522 7.315579 8.669441 7.745191 5.823515 44 H 7.091491 2.102306 2.148093 11.856023 4.950860 45 H 4.102938 8.278297 9.914127 5.632488 7.118247 46 H 2.440839 5.731344 7.891525 5.654987 4.800036 47 H 5.840502 9.667147 11.452933 3.488471 8.900262 48 H 4.838905 7.619933 9.775721 3.493137 7.203184 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834278 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852053 5.820565 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423363 22 C 3.911302 4.563766 6.183125 4.754476 2.436720 23 C 5.067112 5.086686 2.796763 5.183716 6.521457 24 C 4.933953 5.543758 7.031996 5.322559 3.580381 25 C 5.633454 3.472783 4.210950 6.556561 6.140366 26 C 6.164375 6.685264 8.328178 6.595615 4.727016 27 C 5.209637 5.785362 7.039579 5.365053 4.114400 28 C 7.353955 7.809130 9.428934 7.668566 5.973146 29 C 6.571072 7.051336 8.307923 6.635103 5.499453 30 C 7.534305 7.974350 9.425680 7.691133 6.301629 31 C 8.908446 9.295363 10.723863 8.996560 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140374 2.573192 34 H 2.759437 1.090117 2.832219 4.230137 3.107018 35 H 2.161937 4.171015 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461771 41 H 5.619022 5.714860 3.426162 5.380444 7.020257 42 H 5.078945 2.872484 3.903504 6.380762 5.604760 43 H 4.946234 5.441168 7.184536 5.796171 3.496981 44 H 6.482102 4.455649 5.010262 7.272323 6.979277 45 H 6.352383 6.867406 8.598837 6.902578 4.858212 46 H 4.552322 5.179605 6.189218 4.603458 3.702331 47 H 8.295288 8.715237 10.415142 8.644082 6.871674 48 H 7.033791 7.480636 8.555445 6.964826 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806560 4.478979 4.968643 22 C 6.648108 7.285491 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154905 25 C 4.861517 4.328649 7.237745 5.529105 5.053338 26 C 9.117621 9.145221 2.510049 10.482708 10.510233 27 C 8.097915 7.561343 2.478921 9.399753 8.933401 28 C 10.310572 10.136682 3.778513 11.668278 11.514814 29 C 9.417328 8.728032 3.758380 10.702002 10.089640 30 C 10.450988 9.955825 4.270742 11.773991 11.330045 31 C 11.795444 11.172363 5.699778 13.103939 12.536801 32 H 2.737324 3.840782 4.307102 3.963154 4.805917 33 H 4.134278 4.488498 3.602844 5.466096 5.744433 34 H 2.891722 4.130451 4.755224 4.170794 5.125249 35 H 4.566250 3.837881 4.079912 5.586694 4.992768 36 H 3.377547 2.988434 5.339510 4.157674 3.834869 37 H 4.549278 4.619436 4.296257 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076487 4.230152 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644276 4.777227 7.078290 4.330016 5.335730 43 H 7.566082 8.324837 2.218450 8.906868 9.576065 44 H 5.749553 4.879502 7.945255 6.311827 5.509611 45 H 9.243674 9.539404 2.743478 10.610966 10.878283 46 H 7.330825 6.597809 2.663345 8.588029 7.958776 47 H 11.244280 11.168497 4.655468 12.610667 12.545281 48 H 9.755254 8.808432 4.626447 10.985233 10.136974 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029963 8.838847 0.000000 24 C 7.794534 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590020 7.924481 0.000000 26 C 8.852627 3.030027 11.093490 1.402127 9.055846 27 C 7.936036 3.772587 9.744815 1.401826 7.709439 28 C 9.883989 4.412454 12.195321 2.423649 9.872906 29 C 9.069323 4.954924 10.977509 2.423791 8.649458 30 C 9.987136 5.218167 12.148552 2.801346 9.692493 31 C 11.210924 6.623673 13.417955 4.230402 10.765317 32 H 4.929358 4.213961 4.829997 5.685374 6.023660 33 H 3.208293 3.810971 6.127739 4.619754 3.868347 34 H 2.646651 4.575538 5.115136 6.014861 4.133100 35 H 6.382243 4.856902 5.738622 4.878540 6.504966 36 H 6.127435 5.779512 4.325407 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577071 38 H 3.679609 5.651648 5.129468 5.596204 3.147045 39 H 4.684175 7.266563 3.374083 7.406547 4.284262 40 H 4.983931 8.500545 2.161516 9.970623 6.271239 41 H 5.760230 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924629 5.119668 8.182864 3.146343 43 H 7.595597 1.080581 9.809715 2.947931 8.457567 44 H 3.131922 8.474919 6.178975 8.491060 1.081304 45 H 9.020333 2.734647 11.339597 2.163448 9.450611 46 H 7.315612 4.032620 8.835651 2.144818 6.981956 47 H 10.746634 5.075065 13.187784 3.407519 10.795563 48 H 9.384229 5.896528 11.128784 3.407725 8.735346 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709771 4.911561 6.804969 6.148351 6.998987 34 H 7.048172 6.464154 8.264033 7.770546 8.588507 35 H 6.211556 4.667534 7.149906 5.852176 7.001061 36 H 7.676289 6.349145 8.732412 7.586820 8.698700 37 H 6.506694 5.546904 7.603066 6.796105 7.734587 38 H 6.924815 5.236888 7.774030 6.310383 7.511398 39 H 8.794846 7.002197 9.678302 8.076354 9.363720 40 H 11.139582 10.224112 12.374200 11.553802 12.569800 41 H 11.209325 9.477708 12.141182 10.556062 11.849049 42 H 9.172740 8.486671 10.285284 9.676588 10.519780 43 H 2.924134 4.318466 4.259328 5.319253 5.300017 44 H 9.621313 8.125493 10.326256 8.943063 10.019318 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314887 3.267286 0.000000 34 H 9.949092 2.606439 1.780764 0.000000 35 H 8.242557 3.058884 4.237518 4.730085 0.000000 36 H 9.976726 2.501384 4.709216 4.529978 1.776824 37 H 9.043368 2.479274 4.850792 4.872646 1.774743 38 H 8.676865 4.031684 2.579977 3.457965 3.467099 39 H 10.511520 4.295908 4.523059 4.587542 3.519187 40 H 13.926518 4.492674 6.144100 4.649957 6.461708 41 H 12.992839 5.783567 6.598872 6.127113 5.550931 42 H 11.790330 4.886867 3.595790 2.547121 6.814285 43 H 6.634986 5.148146 4.651362 5.356385 5.914036 44 H 10.994499 6.956057 4.761086 5.185180 7.101980 45 H 4.581163 6.839934 5.913891 7.067271 6.678364 46 H 4.599323 5.561075 4.424012 5.957811 3.807818 47 H 2.672070 8.952575 7.694234 9.104399 8.170285 48 H 2.674057 8.040051 6.640322 8.296633 6.069023 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126647 4.676648 2.427350 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782465 2.502806 4.297323 42 H 6.391013 7.161938 4.508361 5.347401 4.613576 43 H 6.816737 5.600451 6.645073 8.327410 9.339356 44 H 7.239611 8.323977 3.672052 4.670916 7.088257 45 H 7.989381 6.720058 7.451823 9.301080 11.178761 46 H 5.514449 4.931976 4.326740 5.982563 9.464903 47 H 9.719773 8.518023 8.804436 10.736530 13.278711 48 H 7.830859 7.208513 6.397964 8.050641 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794836 4.163030 9.281442 0.000000 45 H 11.648707 9.217504 2.264312 10.098767 0.000000 46 H 8.457015 7.930489 4.785618 7.373351 4.294283 47 H 13.193132 11.100810 4.711444 11.255846 2.455789 48 H 10.499108 10.081538 6.340755 8.909040 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981519958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2970 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 -0.000001349 -0.000001017 2 9 0.000000158 -0.000001174 -0.000000231 3 9 0.000000033 0.000000364 -0.000000105 4 8 -0.000000043 0.000000550 0.000000192 5 7 -0.000000128 -0.000000577 0.000001348 6 7 0.000000102 -0.000000000 -0.000000589 7 7 -0.000000154 0.000000285 0.000001549 8 7 -0.000000121 -0.000000613 0.000002284 9 7 -0.000000169 0.000001377 0.000000074 10 6 0.000000051 -0.000000056 0.000000077 11 6 0.000000089 -0.000000127 -0.000000755 12 6 0.000000063 -0.000000712 0.000000556 13 6 0.000000079 0.000000113 -0.000000161 14 6 0.000000111 0.000000414 -0.000001315 15 6 0.000000117 -0.000000535 -0.000000631 16 6 -0.000000080 -0.000000534 -0.000000103 17 6 -0.000000140 0.000000769 0.000000040 18 6 0.000000120 -0.000000446 -0.000000625 19 6 0.000000016 -0.000000412 -0.000000280 20 6 -0.000000198 0.000000829 0.000000147 21 6 -0.000000123 -0.000000903 0.000001706 22 6 0.000000240 -0.000001174 -0.000000790 23 6 0.000000055 0.000000304 -0.000000136 24 6 0.000000112 -0.000000049 -0.000000459 25 6 -0.000000271 -0.000000001 0.000002212 26 6 0.000000068 -0.000000376 -0.000000579 27 6 -0.000000059 0.000000656 -0.000000296 28 6 -0.000000055 -0.000000083 -0.000000265 29 6 -0.000000173 0.000001004 -0.000000129 30 6 -0.000000051 0.000000732 -0.000000292 31 6 -0.000000023 0.000001121 -0.000000092 32 1 0.000000208 -0.000000645 -0.000000934 33 1 0.000000020 -0.000000644 0.000000645 34 1 0.000000053 -0.000001185 0.000000405 35 1 0.000000007 0.000000908 -0.000001078 36 1 0.000000062 0.000000643 -0.000001294 37 1 0.000000145 0.000000310 -0.000001819 38 1 -0.000000186 0.000000705 0.000000783 39 1 -0.000000138 0.000001209 0.000000251 40 1 0.000000150 -0.000000876 -0.000000357 41 1 -0.000000157 0.000001388 0.000000197 42 1 -0.000000013 -0.000001431 0.000001505 43 1 0.000000258 -0.000001567 -0.000000888 44 1 -0.000000326 0.000000457 0.000002647 45 1 0.000000195 -0.000000921 -0.000000768 46 1 -0.000000055 0.000000930 -0.000000189 47 1 0.000000128 -0.000000284 -0.000000475 48 1 -0.000000187 0.000001606 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002647 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000041 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= 4.00D-11 DEPred=-2.56D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00119 0.00206 0.00298 0.00362 0.00558 Eigenvalues --- 0.00625 0.00970 0.01233 0.01455 0.01515 Eigenvalues --- 0.01804 0.01905 0.02009 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02175 0.02184 Eigenvalues --- 0.02199 0.02209 0.02213 0.02239 0.02249 Eigenvalues --- 0.02260 0.02275 0.02281 0.02297 0.02462 Eigenvalues --- 0.02483 0.02520 0.02679 0.02896 0.03930 Eigenvalues --- 0.04892 0.04949 0.05413 0.05560 0.05634 Eigenvalues --- 0.05712 0.05867 0.06104 0.06573 0.06602 Eigenvalues --- 0.07014 0.08248 0.08390 0.09315 0.12644 Eigenvalues --- 0.14702 0.15251 0.15409 0.15982 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16013 Eigenvalues --- 0.16063 0.16100 0.16211 0.17033 0.17157 Eigenvalues --- 0.17941 0.18989 0.20431 0.22063 0.22302 Eigenvalues --- 0.22727 0.23205 0.23268 0.23969 0.24179 Eigenvalues --- 0.24496 0.24717 0.24932 0.25030 0.25081 Eigenvalues --- 0.25215 0.25697 0.25872 0.26809 0.27145 Eigenvalues --- 0.28262 0.28878 0.29675 0.31061 0.31684 Eigenvalues --- 0.32411 0.33208 0.33746 0.34458 0.34508 Eigenvalues --- 0.34532 0.34588 0.34785 0.35250 0.35385 Eigenvalues --- 0.35404 0.35458 0.35469 0.35530 0.35548 Eigenvalues --- 0.35612 0.35627 0.35831 0.35982 0.36082 Eigenvalues --- 0.36231 0.41397 0.42027 0.42510 0.43044 Eigenvalues --- 0.43228 0.44904 0.45285 0.45699 0.46423 Eigenvalues --- 0.46746 0.46995 0.47602 0.47679 0.47782 Eigenvalues --- 0.48890 0.49344 0.49759 0.50710 0.52627 Eigenvalues --- 0.53702 0.54410 0.55995 0.56984 0.61566 Eigenvalues --- 0.64192 0.68226 1.26715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.43651524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55824 0.44176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 -0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 -0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 -0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 0.00000 1.79229 A8 1.79029 0.00000 -0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 -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 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.435755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721246 2.571820 2 9 0 -3.563305 -1.081512 1.750254 3 9 0 -7.003145 -1.086613 -1.416464 4 8 0 -0.861109 0.263020 -1.266416 5 7 0 -2.108796 2.032587 0.713276 6 7 0 1.543382 -1.030780 0.240097 7 7 0 -1.804683 2.730438 -0.400519 8 7 0 -3.487978 3.731861 0.714513 9 7 0 8.626448 0.976595 -1.667286 10 6 0 -1.548772 -0.219157 -0.143082 11 6 0 -0.888388 -1.573939 0.260455 12 6 0 -1.411879 0.799741 1.011147 13 6 0 -3.027571 -0.455752 -0.472383 14 6 0 -0.801918 -2.522858 -0.936004 15 6 0 0.473209 -1.397041 0.874661 16 6 0 -3.961895 -0.872442 0.475504 17 6 0 -3.506023 -0.265225 -1.770079 18 6 0 2.642918 -0.977241 1.065331 19 6 0 -5.298926 -1.091092 0.190663 20 6 0 -4.839356 -0.472333 -2.107391 21 6 0 -3.115113 2.640398 1.360362 22 6 0 2.394473 -1.319060 2.371413 23 6 0 -5.715841 -0.882087 -1.115289 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661455 3.737622 -0.355467 26 6 0 5.118842 -0.609034 1.251264 27 6 0 3.995113 -0.122738 -0.828460 28 6 0 6.325093 -0.212456 0.699467 29 6 0 5.196992 0.275464 -1.390856 30 6 0 6.371539 0.234041 -0.628604 31 6 0 7.614827 0.643473 -1.202020 32 1 0 -1.536540 -2.017189 1.023373 33 1 0 -0.351222 1.024853 1.150460 34 1 0 -1.821702 0.405571 1.941217 35 1 0 -0.139621 -2.106756 -1.696437 36 1 0 -1.790436 -2.680084 -1.375175 37 1 0 -0.406715 -3.491402 -0.618879 38 1 0 -1.041926 1.220497 -1.327631 39 1 0 -2.795739 0.047136 -2.527375 40 1 0 -5.987950 -1.412742 0.962333 41 1 0 -5.199575 -0.321577 -3.118698 42 1 0 -3.531536 2.262170 2.283751 43 1 0 3.077077 -1.351390 3.208469 44 1 0 -2.680770 4.500108 -1.121928 45 1 0 5.103971 -0.961140 2.277616 46 1 0 3.079667 -0.093609 -1.408907 47 1 0 7.235625 -0.248656 1.288015 48 1 0 5.233729 0.620539 -2.418748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067101 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325542 8.705770 3.118505 4.790252 7 N 5.927950 4.716943 6.528862 2.779975 1.349082 8 N 7.147249 4.924124 6.333653 4.780939 2.188533 9 N 9.349039 12.825969 15.767179 9.522795 11.046613 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665045 2.951953 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915703 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635760 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947519 3.769020 6.059552 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131821 5.853408 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620265 11.117792 5.178965 6.584047 25 C 7.067912 5.335865 6.576415 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546679 7.714035 27 C 4.969550 8.043550 11.056061 4.891166 6.654328 28 C 6.078417 9.981975 13.523433 7.465405 8.727593 29 C 6.287439 9.404827 12.275963 6.059392 7.803166 30 C 6.763993 10.300038 13.462802 7.260774 8.772200 31 C 8.189153 11.689403 14.721559 8.484715 10.007340 32 H 2.771179 2.347684 6.058263 3.301317 4.101746 33 H 3.279881 3.887674 7.436092 2.584891 2.072613 34 H 3.390619 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965120 6.944569 2.514220 5.178661 36 H 4.786863 3.932785 5.450981 3.088258 5.164518 37 H 3.825543 4.624329 7.066260 3.836856 5.931793 38 H 5.200371 4.596736 6.392713 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849635 3.386125 6.079310 4.871496 2.131499 43 H 2.447902 6.803962 11.093736 6.175777 6.676119 44 H 8.004249 6.338989 7.069733 4.613562 3.127904 45 H 4.436945 8.684139 12.658761 7.045631 7.964519 46 H 4.894650 7.421949 10.131595 3.959445 5.995375 47 H 6.780631 10.840858 14.517540 8.505530 9.636005 48 H 7.110598 9.882579 12.395968 6.213110 8.106549 6 7 8 9 10 6 N 0.000000 7 N 5.076090 0.000000 8 N 6.944235 2.253803 0.000000 9 N 7.605097 10.653129 12.650051 0.000000 10 C 3.219779 2.971847 4.484031 10.357999 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560743 2.423776 3.604928 10.391020 1.545683 13 C 4.661748 3.413566 4.376848 11.802355 1.533383 14 C 3.018268 5.374886 7.004330 10.083404 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551787 16 C 5.512582 4.289724 4.634795 12.902592 2.575382 17 C 5.488476 3.707324 4.706402 12.196292 2.545599 18 C 1.375811 5.973002 7.738644 6.862019 4.427778 19 C 6.842751 5.211845 5.178304 14.200118 3.864622 20 C 6.823628 4.730793 5.240669 13.550681 3.840644 21 C 6.036068 2.196824 1.321908 12.239247 3.590379 22 C 2.313000 6.458712 7.928452 7.772943 4.804337 23 C 7.386169 5.372001 5.440594 14.472755 4.330026 24 C 2.450739 6.681804 8.582101 5.392648 5.533338 25 C 6.385375 1.323068 1.352047 11.694482 4.115735 26 C 3.739551 7.862293 9.654472 4.830679 6.822997 27 C 2.824419 6.477760 8.557765 4.833366 5.586922 28 C 4.872929 8.715724 10.576116 3.508789 7.918818 29 C 4.208937 7.485394 9.581648 3.511291 6.878003 30 C 5.066115 8.551879 10.547454 2.591305 7.948110 31 C 6.461059 9.681167 11.682617 1.162248 9.264828 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940052 2.725272 4.166196 9.409600 2.157530 34 H 4.034935 3.299853 3.917331 11.068478 2.192961 35 H 2.782155 5.277337 7.149379 9.292571 2.821640 36 H 4.055077 5.497627 6.954242 11.043917 2.762719 37 H 3.255054 6.380697 7.965403 10.132137 3.498323 38 H 3.769594 1.929056 4.057151 9.677412 1.932008 39 H 5.258210 3.564522 4.956433 11.492171 2.703829 40 H 7.575518 6.043429 5.725227 15.040095 4.727884 41 H 7.566501 5.313058 5.835532 13.962477 4.710960 42 H 6.385517 3.225927 2.150441 12.848346 3.997231 43 H 3.356522 7.315579 8.669441 7.745194 5.823515 44 H 7.091494 2.102306 2.148093 11.856043 4.950860 45 H 4.102942 8.278264 9.914088 5.632488 7.118238 46 H 2.440835 5.731401 7.891584 5.654987 4.800055 47 H 5.840504 9.667126 11.452907 3.488472 8.900256 48 H 4.838903 7.619984 9.775778 3.493138 7.203199 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427412 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598994 6.106012 5.423364 22 C 3.911302 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543762 7.031998 5.322559 3.580382 25 C 5.633454 3.472783 4.210950 6.556562 6.140367 26 C 6.164377 6.685253 8.328175 6.595624 4.727017 27 C 5.209635 5.785385 7.039587 5.365039 4.114399 28 C 7.353956 7.809124 9.428931 7.668573 5.973147 29 C 6.571071 7.051359 8.307931 6.635090 5.499452 30 C 7.534305 7.974359 9.425683 7.691130 6.301630 31 C 8.908446 9.295372 10.723866 8.996556 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380762 5.604761 43 H 4.946233 5.441168 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352387 6.867382 8.598831 6.902597 4.858215 46 H 4.552319 5.179644 6.189231 4.603432 3.702329 47 H 8.295290 8.715223 10.415137 8.644094 6.871676 48 H 7.033789 7.480668 8.555456 6.964805 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808524 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806561 4.478979 4.968643 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903838 7.786318 1.469629 9.254919 9.154905 25 C 4.861517 4.328649 7.237747 5.529104 5.053337 26 C 9.117619 9.145218 2.510049 10.482706 10.510231 27 C 8.097923 7.561348 2.478922 9.399759 8.933405 28 C 10.310570 10.136680 3.778514 11.668277 11.514812 29 C 9.417335 8.728037 3.758380 10.702008 10.089644 30 C 10.450992 9.955826 4.270742 11.773994 11.330046 31 C 11.795448 11.172365 5.699779 13.103942 12.536802 32 H 2.737326 3.840783 4.307101 3.963156 4.805919 33 H 4.134278 4.488498 3.602846 5.466096 5.744433 34 H 2.891722 4.130450 4.755226 4.170794 5.125249 35 H 4.566250 3.837880 4.079913 5.586693 4.992767 36 H 3.377546 2.988433 5.339510 4.157673 3.834869 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777228 7.078292 4.330017 5.335731 43 H 7.566083 8.324836 2.218450 8.906870 9.576065 44 H 5.749553 4.879501 7.945257 6.311826 5.509610 45 H 9.243668 9.539399 2.743479 10.610962 10.878280 46 H 7.330838 6.597819 2.663345 8.588039 7.958784 47 H 11.244276 11.168492 4.655468 12.610664 12.545277 48 H 9.755265 8.808440 4.626447 10.985241 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794539 2.538646 9.791055 0.000000 25 C 2.086570 7.652994 5.590019 7.924486 0.000000 26 C 8.852611 3.030026 11.093488 1.402127 9.055828 27 C 7.936068 3.772589 9.744819 1.401826 7.709475 28 C 9.883979 4.412454 12.195320 2.423649 9.872894 29 C 9.069356 4.954926 10.977513 2.423791 8.649495 30 C 9.987148 5.218168 12.148554 2.801346 9.692506 31 C 11.210938 6.623674 13.417957 4.230402 10.765333 32 H 4.929358 4.213960 4.829999 5.685374 6.023660 33 H 3.208293 3.810970 6.127738 4.619759 3.868348 34 H 2.646650 4.575538 5.115135 6.014865 4.133100 35 H 6.382244 4.856903 5.738621 4.878539 6.504968 36 H 6.127435 5.779513 4.325406 6.384901 6.556327 37 H 6.989405 4.637626 5.936477 5.353092 7.577072 38 H 3.679610 5.651647 5.129467 5.596207 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284262 40 H 4.983931 8.500547 2.161516 9.970625 6.271238 41 H 5.760230 9.423686 2.143443 9.829094 5.527621 42 H 1.081255 6.924628 5.119669 8.182869 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457567 44 H 3.131922 8.474918 6.178974 8.491065 1.081304 45 H 9.020298 2.734645 11.339594 2.163448 9.450573 46 H 7.315664 4.032622 8.835659 2.144818 6.982016 47 H 10.746611 5.075064 13.187781 3.407519 10.795538 48 H 9.384278 5.896530 11.128790 3.407726 8.735403 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133304 8.072623 7.511672 8.386584 33 H 5.709758 4.911590 6.804961 6.148378 6.998997 34 H 7.048164 6.464175 8.264029 7.770567 8.588516 35 H 6.211565 4.667519 7.149913 5.852162 7.001058 36 H 7.676297 6.349133 8.732418 7.586808 8.698697 37 H 6.506709 5.546883 7.603076 6.796085 7.734582 38 H 6.924806 5.236908 7.774024 6.310403 7.511405 39 H 8.794843 7.002202 9.678299 8.076358 9.363720 40 H 11.139581 10.224118 12.374199 11.553808 12.569803 41 H 11.209323 9.477711 12.141180 10.556065 11.849049 42 H 9.172725 8.486701 10.285274 9.676619 10.519792 43 H 2.924132 4.318469 4.259327 5.319256 5.300019 44 H 9.621295 8.125530 10.326243 8.943102 10.019332 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314899 3.267284 0.000000 34 H 9.949102 2.606438 1.780764 0.000000 35 H 8.242553 3.058884 4.237519 4.730085 0.000000 36 H 9.976722 2.501384 4.709217 4.529977 1.776824 37 H 9.043362 2.479274 4.850793 4.872645 1.774743 38 H 8.676872 4.031684 2.579978 3.457966 3.467100 39 H 10.511521 4.295909 4.523059 4.587542 3.519186 40 H 13.926521 4.492675 6.144100 4.649957 6.461707 41 H 12.992839 5.783569 6.598872 6.127112 5.550930 42 H 11.790344 4.886867 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651361 5.356387 5.914037 44 H 10.994516 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913863 7.067249 6.678383 46 H 4.599323 5.561071 4.424060 5.957846 3.807788 47 H 2.672071 8.952577 7.694218 9.104387 8.170297 48 H 2.674057 8.040047 6.640361 8.296663 6.069001 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676649 2.427349 0.000000 40 H 4.968825 6.162080 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782463 2.502806 4.297323 42 H 6.391012 7.161938 4.508362 5.347402 4.613577 43 H 6.816737 5.600451 6.645073 8.327410 9.339358 44 H 7.239612 8.323978 3.672053 4.670916 7.088256 45 H 7.989399 6.720087 7.451805 9.301074 11.178758 46 H 5.514426 4.931937 4.326778 5.982572 9.464912 47 H 9.719784 8.518041 8.804423 10.736525 13.278709 48 H 7.830840 7.208481 6.397994 8.050649 11.895042 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794835 4.163030 9.281442 0.000000 45 H 11.648704 9.217470 2.264306 10.098729 0.000000 46 H 8.457021 7.930538 4.785622 7.373414 4.294283 47 H 13.193128 11.100789 4.711442 11.255820 2.455788 48 H 10.499112 10.081584 6.340759 8.909102 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978337827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3532 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000209 -0.000001357 -0.000000930 2 9 0.000000137 -0.000001144 -0.000000403 3 9 -0.000000087 0.000000351 -0.000000137 4 8 -0.000000095 0.000000645 0.000000225 5 7 -0.000000132 -0.000000576 0.000001379 6 7 0.000000119 -0.000000043 -0.000000573 7 7 -0.000000133 0.000000048 0.000001664 8 7 -0.000000151 -0.000000583 0.000002260 9 7 -0.000000195 0.000001382 0.000000089 10 6 -0.000000049 -0.000000033 0.000000062 11 6 0.000000062 -0.000000164 -0.000000733 12 6 -0.000000002 -0.000000600 0.000000564 13 6 -0.000000083 0.000000061 -0.000000050 14 6 0.000000095 0.000000446 -0.000001287 15 6 0.000000158 -0.000000489 -0.000000729 16 6 0.000000132 -0.000000492 -0.000000163 17 6 -0.000000012 0.000000747 0.000000214 18 6 0.000000072 -0.000000437 -0.000000698 19 6 0.000000136 -0.000000413 -0.000000160 20 6 -0.000000097 0.000000870 0.000000039 21 6 0.000000026 -0.000000962 0.000001603 22 6 0.000000251 -0.000001156 -0.000000813 23 6 -0.000000018 0.000000273 -0.000000096 24 6 0.000000043 -0.000000054 -0.000000480 25 6 -0.000000359 0.000000123 0.000002258 26 6 0.000000059 -0.000000421 -0.000000584 27 6 -0.000000089 0.000000667 -0.000000212 28 6 0.000000043 -0.000000092 -0.000000278 29 6 -0.000000249 0.000001053 -0.000000173 30 6 -0.000000152 0.000000674 -0.000000159 31 6 0.000000168 0.000001169 -0.000000179 32 1 0.000000182 -0.000000648 -0.000000963 33 1 -0.000000010 -0.000000649 0.000000633 34 1 0.000000102 -0.000001163 0.000000358 35 1 0.000000013 0.000000902 -0.000001079 36 1 0.000000076 0.000000640 -0.000001291 37 1 0.000000158 0.000000305 -0.000001817 38 1 -0.000000132 0.000000645 0.000000765 39 1 -0.000000165 0.000001199 0.000000237 40 1 0.000000115 -0.000000875 -0.000000367 41 1 -0.000000185 0.000001387 0.000000165 42 1 -0.000000001 -0.000001445 0.000001483 43 1 0.000000264 -0.000001566 -0.000000860 44 1 -0.000000315 0.000000450 0.000002632 45 1 0.000000194 -0.000000971 -0.000000784 46 1 -0.000000067 0.000000957 -0.000000169 47 1 0.000000130 -0.000000309 -0.000000518 48 1 -0.000000167 0.000001646 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002632 RMS 0.000000729 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 0.000000040 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 DE= -5.46D-12 DEPred=-1.44D-11 R= 3.80D-01 Trust test= 3.80D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00274 0.00302 0.00363 0.00545 Eigenvalues --- 0.00599 0.00971 0.01221 0.01462 0.01507 Eigenvalues --- 0.01804 0.01903 0.02003 0.02064 0.02074 Eigenvalues --- 0.02136 0.02144 0.02173 0.02174 0.02184 Eigenvalues --- 0.02198 0.02208 0.02213 0.02238 0.02249 Eigenvalues --- 0.02253 0.02272 0.02279 0.02297 0.02461 Eigenvalues --- 0.02484 0.02518 0.02687 0.02896 0.03925 Eigenvalues --- 0.04859 0.04935 0.05417 0.05558 0.05632 Eigenvalues --- 0.05711 0.05871 0.06067 0.06569 0.06597 Eigenvalues --- 0.06996 0.08195 0.08386 0.09314 0.12544 Eigenvalues --- 0.14536 0.15053 0.15367 0.15977 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16068 0.16095 0.16209 0.17027 0.17161 Eigenvalues --- 0.17799 0.18975 0.20559 0.22062 0.22309 Eigenvalues --- 0.22715 0.23158 0.23253 0.23922 0.24175 Eigenvalues --- 0.24430 0.24708 0.24929 0.25032 0.25093 Eigenvalues --- 0.25212 0.25702 0.25866 0.26754 0.27110 Eigenvalues --- 0.28180 0.28869 0.29678 0.30933 0.31718 Eigenvalues --- 0.32364 0.33192 0.33768 0.34458 0.34506 Eigenvalues --- 0.34535 0.34586 0.34784 0.35241 0.35339 Eigenvalues --- 0.35403 0.35436 0.35458 0.35522 0.35550 Eigenvalues --- 0.35600 0.35630 0.35825 0.35973 0.36071 Eigenvalues --- 0.36252 0.41400 0.42034 0.42488 0.42960 Eigenvalues --- 0.43108 0.44889 0.45128 0.45696 0.46444 Eigenvalues --- 0.46762 0.47054 0.47597 0.47678 0.47784 Eigenvalues --- 0.48903 0.49313 0.49738 0.50702 0.52506 Eigenvalues --- 0.53692 0.54313 0.55893 0.56941 0.61437 Eigenvalues --- 0.64203 0.68004 1.26647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.75964942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32867186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 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0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 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0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00001 0.00001 -3.12838 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.768334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721242 2.571828 2 9 0 -3.563303 -1.081497 1.750262 3 9 0 -7.003146 -1.086620 -1.416454 4 8 0 -0.861108 0.263007 -1.266421 5 7 0 -2.108789 2.032591 0.713259 6 7 0 1.543380 -1.030783 0.240102 7 7 0 -1.804675 2.730433 -0.400542 8 7 0 -3.487970 3.731866 0.714483 9 7 0 8.626440 0.976620 -1.667278 10 6 0 -1.548771 -0.219160 -0.143083 11 6 0 -0.888390 -1.573941 0.260464 12 6 0 -1.411874 0.799745 1.011138 13 6 0 -3.027571 -0.455756 -0.472381 14 6 0 -0.801921 -2.522868 -0.935989 15 6 0 0.473207 -1.397042 0.874668 16 6 0 -3.961895 -0.872437 0.475510 17 6 0 -3.506023 -0.265238 -1.770078 18 6 0 2.642917 -0.977243 1.065334 19 6 0 -5.298925 -1.091088 0.190672 20 6 0 -4.839357 -0.472348 -2.107387 21 6 0 -3.115106 2.640407 1.360339 22 6 0 2.394473 -1.319058 2.371418 23 6 0 -5.715841 -0.882093 -1.115282 24 6 0 3.936045 -0.568145 0.499413 25 6 0 -2.661447 3.737618 -0.355498 26 6 0 5.118852 -0.609103 1.251243 27 6 0 3.995096 -0.122667 -0.828434 28 6 0 6.325101 -0.212518 0.699448 29 6 0 5.196974 0.275543 -1.390828 30 6 0 6.371534 0.234053 -0.628598 31 6 0 7.614821 0.643492 -1.202013 32 1 0 -1.536543 -2.017185 1.023384 33 1 0 -0.351216 1.024856 1.150448 34 1 0 -1.821697 0.405583 1.941212 35 1 0 -0.139623 -2.106773 -1.696425 36 1 0 -1.790439 -2.680096 -1.375159 37 1 0 -0.406720 -3.491410 -0.618858 38 1 0 -1.041922 1.220484 -1.327643 39 1 0 -2.795739 0.047115 -2.527377 40 1 0 -5.987950 -1.412730 0.962345 41 1 0 -5.199576 -0.321600 -3.118696 42 1 0 -3.531530 2.262186 2.283731 43 1 0 3.077077 -1.351379 3.208474 44 1 0 -2.680761 4.500097 -1.121964 45 1 0 5.103991 -0.961273 2.277574 46 1 0 3.079641 -0.093488 -1.408863 47 1 0 7.235644 -0.248773 1.287977 48 1 0 5.233701 0.620675 -2.418701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067105 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325539 8.705768 3.118504 4.790247 7 N 5.927954 4.716942 6.528865 2.779974 1.349082 8 N 7.147254 4.924122 6.333653 4.780937 2.188533 9 N 9.349038 12.825961 15.767176 9.522789 11.046591 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834249 12 C 3.665049 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383483 2.806027 5.017981 15 C 1.748712 4.142421 7.825692 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614187 3.609651 2.743773 3.660498 18 C 2.536637 6.244771 9.960811 4.387881 5.635758 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947524 3.769017 6.059551 4.199096 1.341949 22 C 1.711967 5.994779 10.134952 5.131824 5.853410 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620261 11.117790 5.178963 6.584039 25 C 7.067916 5.335863 6.576416 4.017950 2.086813 26 C 4.704571 8.709305 12.421250 6.546689 7.714063 27 C 4.969548 8.043534 11.056053 4.891145 6.654275 28 C 6.078417 9.981978 13.523434 7.465412 8.727612 29 C 6.287437 9.404811 12.275955 6.059373 7.803114 30 C 6.763992 10.300031 13.462799 7.260769 8.772183 31 C 8.189152 11.689395 14.721556 8.484709 10.007320 32 H 2.771180 2.347684 6.058259 3.301317 4.101746 33 H 3.279886 3.887673 7.436093 2.584890 2.072613 34 H 3.390622 2.298056 6.352008 3.351413 2.058506 35 H 4.375479 4.965121 6.944569 2.514219 5.178660 36 H 4.786862 3.932788 5.450981 3.088257 5.164519 37 H 3.825539 4.624330 7.066259 3.836855 5.931793 38 H 5.200375 4.596735 6.392715 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927119 2.570883 2.606847 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849640 3.386121 6.079308 4.871494 2.131499 43 H 2.447902 6.803960 11.093735 6.175778 6.676119 44 H 8.004254 6.338987 7.069735 4.613560 3.127904 45 H 4.436944 8.684152 12.658765 7.045649 7.964578 46 H 4.894648 7.421923 10.131583 3.959404 5.995283 47 H 6.780631 10.840867 14.517544 8.505543 9.636044 48 H 7.110596 9.882557 12.395958 6.213081 8.106469 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944230 2.253803 0.000000 9 N 7.605098 10.653105 12.650023 0.000000 10 C 3.219776 2.971847 4.484029 10.357991 0.000000 11 C 2.491774 4.450184 5.925836 10.037606 1.560251 12 C 3.560738 2.423775 3.604928 10.391003 1.545683 13 C 4.661746 3.413566 4.376846 11.802349 1.533382 14 C 3.018268 5.374885 7.004328 10.083411 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289724 4.634794 12.902586 2.575382 17 C 5.488475 3.707326 4.706401 12.196288 2.545598 18 C 1.375811 5.973000 7.738642 6.862019 4.427777 19 C 6.842749 5.211846 5.178302 14.200112 3.864622 20 C 6.823626 4.730795 5.240669 13.550678 3.840644 21 C 6.036063 2.196824 1.321908 12.239222 3.590377 22 C 2.313000 6.458713 7.928455 7.772941 4.804338 23 C 7.386167 5.372003 5.440594 14.472752 4.330026 24 C 2.450739 6.681796 8.582094 5.392648 5.533335 25 C 6.385369 1.323068 1.352047 11.694454 4.115733 26 C 3.739548 7.862323 9.654507 4.830679 6.823005 27 C 2.824422 6.477701 8.557704 4.833367 5.586903 28 C 4.872927 8.715744 10.576141 3.508789 7.918824 29 C 4.208940 7.485335 9.581584 3.511292 6.877986 30 C 5.066115 8.551860 10.547434 2.591305 7.948104 31 C 6.461059 9.681145 11.682592 1.162248 9.264822 32 H 3.327528 4.963802 6.079068 10.931091 2.143289 33 H 2.940046 2.725271 4.166196 9.409581 2.157530 34 H 4.034930 3.299853 3.917332 11.068462 2.192961 35 H 2.782156 5.277335 7.149377 9.292579 2.821639 36 H 4.055077 5.497627 6.954241 11.043924 2.762719 37 H 3.255056 6.380696 7.965401 10.132149 3.498323 38 H 3.769590 1.929055 4.057150 9.677399 1.932008 39 H 5.258209 3.564524 4.956433 11.492168 2.703829 40 H 7.575516 6.043431 5.725225 15.040090 4.727884 41 H 7.566499 5.313061 5.835532 13.962475 4.710959 42 H 6.385512 3.225927 2.150442 12.848322 3.997229 43 H 3.356522 7.315579 8.669442 7.745190 5.823515 44 H 7.091489 2.102306 2.148093 11.856013 4.950859 45 H 4.102935 8.278325 9.914161 5.632489 7.118255 46 H 2.440842 5.731298 7.891479 5.654988 4.800020 47 H 5.840501 9.667167 11.452959 3.488472 8.900268 48 H 4.838907 7.619894 9.775679 3.493138 7.203173 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072687 0.000000 15 C 1.504156 2.897935 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834278 4.483823 17 C 3.561995 3.640716 1.396149 3.620051 4.910187 18 C 3.670693 4.427409 5.898385 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820565 20 C 4.736071 4.805316 2.440510 4.677360 6.162065 21 C 4.891699 2.531991 3.598993 6.106010 5.423363 22 C 3.911302 4.563767 6.183125 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183715 6.521457 24 C 4.933953 5.543755 7.031995 5.322560 3.580381 25 C 5.633453 3.472783 4.210949 6.556561 6.140366 26 C 6.164374 6.685274 8.328181 6.595607 4.727015 27 C 5.209638 5.785344 7.039572 5.365064 4.114400 28 C 7.353953 7.809137 9.428936 7.668560 5.973145 29 C 6.571074 7.051320 8.307917 6.635113 5.499453 30 C 7.534305 7.974345 9.425678 7.691135 6.301629 31 C 8.908447 9.295357 10.723861 8.996563 7.712264 32 H 1.094813 2.819714 2.626506 2.152796 2.108505 33 H 2.798995 1.093196 3.462464 4.140374 2.573192 34 H 2.759437 1.090117 2.832219 4.230137 3.107017 35 H 2.161937 4.171015 3.544627 1.090888 2.736749 36 H 2.170837 4.236393 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633026 6.461771 41 H 5.619021 5.714860 3.426162 5.380442 7.020256 42 H 5.078944 2.872484 3.903503 6.380761 5.604759 43 H 4.946234 5.441168 7.184536 5.796170 3.496981 44 H 6.482102 4.455649 5.010261 7.272322 6.979276 45 H 6.352379 6.867426 8.598843 6.902562 4.858209 46 H 4.552325 5.179574 6.189206 4.603479 3.702332 47 H 8.295286 8.715251 10.415147 8.644072 6.871673 48 H 7.033794 7.480611 8.555436 6.964842 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631923 6.808523 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720221 4.288951 6.806559 4.478977 4.968643 22 C 6.648108 7.285491 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903835 7.786316 1.469629 9.254916 9.154903 25 C 4.861516 4.328649 7.237745 5.529104 5.053338 26 C 9.117624 9.145223 2.510048 10.482710 10.510234 27 C 8.097909 7.561337 2.478921 9.399748 8.933396 28 C 10.310574 10.136684 3.778513 11.668279 11.514815 29 C 9.417322 8.728026 3.758380 10.701997 10.089635 30 C 10.450986 9.955823 4.270741 11.773989 11.330044 31 C 11.795442 11.172361 5.699778 13.103937 12.536799 32 H 2.737324 3.840781 4.307102 3.963153 4.805916 33 H 4.134278 4.488499 3.602843 5.466096 5.744433 34 H 2.891723 4.130452 4.755223 4.170795 5.125251 35 H 4.566251 3.837880 4.079912 5.586694 4.992768 36 H 3.377548 2.988432 5.339509 4.157674 3.834867 37 H 4.549278 4.619435 4.296257 5.509135 5.565854 38 H 4.019691 2.911170 4.912676 5.076487 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644274 4.777226 7.078289 4.330014 5.335730 43 H 7.566083 8.324836 2.218450 8.906868 9.576064 44 H 5.749552 4.879501 7.945255 6.311826 5.509611 45 H 9.243679 9.539408 2.743477 10.610970 10.878286 46 H 7.330815 6.597799 2.663345 8.588021 7.958769 47 H 11.244284 11.168500 4.655468 12.610670 12.545283 48 H 9.755246 8.808424 4.626447 10.985226 10.136967 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029963 8.838847 0.000000 24 C 7.794532 2.538645 9.791053 0.000000 25 C 2.086570 7.652997 5.590020 7.924478 0.000000 26 C 8.852643 3.030027 11.093491 1.402126 9.055862 27 C 7.936012 3.772585 9.744810 1.401826 7.709412 28 C 9.884001 4.412454 12.195322 2.423649 9.872919 29 C 9.069299 4.954923 10.977504 2.423791 8.649431 30 C 9.987129 5.218166 12.148551 2.801345 9.692486 31 C 11.210917 6.623672 13.417954 4.230402 10.765309 32 H 4.929357 4.213961 4.829996 5.685375 6.023659 33 H 3.208294 3.810972 6.127739 4.619752 3.868348 34 H 2.646651 4.575538 5.115137 6.014858 4.133100 35 H 6.382243 4.856901 5.738622 4.878539 6.504966 36 H 6.127434 5.779511 4.325406 6.384902 6.556326 37 H 6.989404 4.637623 5.936476 5.353094 7.577071 38 H 3.679609 5.651649 5.129468 5.596203 3.147044 39 H 4.684176 7.266562 3.374083 7.406546 4.284263 40 H 4.983930 8.500546 2.161516 9.970622 6.271237 41 H 5.760231 9.423686 2.143443 9.829092 5.527623 42 H 1.081255 6.924630 5.119667 8.182862 3.146343 43 H 7.595597 1.080581 9.809715 2.947930 8.457567 44 H 3.131922 8.474921 6.178975 8.491057 1.081304 45 H 9.020365 2.734649 11.339599 2.163448 9.450643 46 H 7.315570 4.032618 8.835644 2.144818 6.981908 47 H 10.746657 5.075065 13.187787 3.407519 10.795588 48 H 9.384192 5.896526 11.128778 3.407726 8.735302 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386585 33 H 5.709783 4.911539 6.804977 6.148331 6.998982 34 H 7.048181 6.464137 8.264039 7.770531 8.588502 35 H 6.211547 4.667546 7.149900 5.852187 7.001063 36 H 7.676281 6.349155 8.732407 7.586830 8.698702 37 H 6.506682 5.546922 7.603057 6.796121 7.734591 38 H 6.924824 5.236871 7.774036 6.310368 7.511394 39 H 8.794848 7.002191 9.678303 8.076348 9.363718 40 H 11.139584 10.224107 12.374201 11.553797 12.569799 41 H 11.209325 9.477704 12.141182 10.556058 11.849047 42 H 9.172755 8.486648 10.285295 9.676566 10.519775 43 H 2.924136 4.318463 4.259328 5.319250 5.300015 44 H 9.621330 8.125464 10.326269 8.943034 10.019310 45 H 1.085173 3.402968 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398920 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314881 3.267286 0.000000 34 H 9.949086 2.606439 1.780764 0.000000 35 H 8.242560 3.058884 4.237517 4.730085 0.000000 36 H 9.976729 2.501384 4.709216 4.529979 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676860 4.031684 2.579976 3.457966 3.467100 39 H 10.511518 4.295907 4.523059 4.587543 3.519186 40 H 13.926516 4.492673 6.144101 4.649958 6.461709 41 H 12.992838 5.783566 6.598873 6.127114 5.550929 42 H 11.790323 4.886866 3.595791 2.547121 6.814284 43 H 6.634984 5.148147 4.651361 5.356385 5.914035 44 H 10.994490 6.956056 4.761085 5.185180 7.101980 45 H 4.581164 6.839930 5.913916 7.067290 6.678347 46 H 4.599324 5.561079 4.423974 5.957784 3.807843 47 H 2.672071 8.952573 7.694251 9.104412 8.170274 48 H 2.674057 8.040054 6.640293 8.296610 6.069042 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126646 4.676647 2.427351 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497181 6.266447 4.782465 2.502806 4.297323 42 H 6.391011 7.161936 4.508360 5.347401 4.613574 43 H 6.816736 5.600450 6.645073 8.327410 9.339357 44 H 7.239610 8.323976 3.672051 4.670916 7.088256 45 H 7.989366 6.720033 7.451839 9.301083 11.178765 46 H 5.514468 4.932008 4.326708 5.982553 9.464895 47 H 9.719763 8.518007 8.804447 10.736533 13.278715 48 H 7.830875 7.208539 6.397939 8.050633 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468835 7.588590 0.000000 44 H 5.794837 4.163030 9.281442 0.000000 45 H 11.648708 9.217535 2.264318 10.098801 0.000000 46 H 8.457009 7.930450 4.785614 7.373301 4.294283 47 H 13.193133 11.100832 4.711446 11.255872 2.455790 48 H 10.499102 10.081503 6.340751 8.908992 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983517050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2856 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2927 1154. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 -0.000001404 -0.000001053 2 9 0.000000140 -0.000001173 -0.000000238 3 9 -0.000000020 0.000000358 -0.000000121 4 8 -0.000000018 0.000000497 0.000000170 5 7 -0.000000139 -0.000000558 0.000001407 6 7 0.000000068 -0.000000024 -0.000000541 7 7 -0.000000249 0.000000258 0.000001519 8 7 -0.000000111 -0.000000687 0.000002165 9 7 -0.000000237 0.000001355 0.000000109 10 6 0.000000076 -0.000000092 0.000000114 11 6 0.000000097 -0.000000123 -0.000000754 12 6 0.000000091 -0.000000697 0.000000514 13 6 0.000000050 0.000000110 -0.000000223 14 6 0.000000087 0.000000387 -0.000001307 15 6 0.000000151 -0.000000445 -0.000000633 16 6 -0.000000050 -0.000000536 -0.000000051 17 6 -0.000000147 0.000000780 0.000000041 18 6 0.000000054 -0.000000476 -0.000000614 19 6 -0.000000020 -0.000000412 -0.000000300 20 6 -0.000000226 0.000000823 0.000000148 21 6 -0.000000069 -0.000000913 0.000001683 22 6 0.000000237 -0.000001146 -0.000000765 23 6 0.000000148 0.000000322 -0.000000123 24 6 0.000000125 -0.000000068 -0.000000460 25 6 -0.000000237 0.000000118 0.000002316 26 6 0.000000207 -0.000000331 -0.000000625 27 6 -0.000000024 0.000000694 -0.000000372 28 6 -0.000000100 -0.000000058 -0.000000403 29 6 -0.000000041 0.000001007 -0.000000039 30 6 -0.000000045 0.000000715 -0.000000256 31 6 -0.000000110 0.000001099 -0.000000065 32 1 0.000000232 -0.000000650 -0.000000931 33 1 0.000000029 -0.000000639 0.000000651 34 1 0.000000028 -0.000001186 0.000000402 35 1 0.000000016 0.000000921 -0.000001089 36 1 0.000000055 0.000000638 -0.000001304 37 1 0.000000143 0.000000304 -0.000001827 38 1 -0.000000211 0.000000733 0.000000809 39 1 -0.000000128 0.000001211 0.000000250 40 1 0.000000161 -0.000000879 -0.000000340 41 1 -0.000000153 0.000001390 0.000000197 42 1 -0.000000024 -0.000001403 0.000001512 43 1 0.000000277 -0.000001570 -0.000000875 44 1 -0.000000336 0.000000441 0.000002670 45 1 0.000000192 -0.000000928 -0.000000729 46 1 -0.000000065 0.000000924 -0.000000205 47 1 0.000000089 -0.000000281 -0.000000479 48 1 -0.000000201 0.000001593 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000729 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 0.000000049 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 DE= -5.28D-11 DEPred=-1.77D-11 R= 2.98D+00 Trust test= 2.98D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00121 0.00202 0.00294 0.00360 0.00559 Eigenvalues --- 0.00627 0.00969 0.01235 0.01459 0.01512 Eigenvalues --- 0.01804 0.01905 0.02012 0.02066 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02175 0.02184 Eigenvalues --- 0.02199 0.02209 0.02213 0.02239 0.02249 Eigenvalues --- 0.02261 0.02275 0.02280 0.02298 0.02459 Eigenvalues --- 0.02485 0.02520 0.02688 0.02898 0.03930 Eigenvalues --- 0.04890 0.04948 0.05416 0.05561 0.05633 Eigenvalues --- 0.05711 0.05870 0.06102 0.06569 0.06608 Eigenvalues --- 0.07010 0.08249 0.08389 0.09317 0.12628 Eigenvalues --- 0.14708 0.15189 0.15364 0.15982 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16013 Eigenvalues --- 0.16066 0.16091 0.16211 0.17050 0.17163 Eigenvalues --- 0.17918 0.18977 0.20472 0.22062 0.22293 Eigenvalues --- 0.22718 0.23140 0.23270 0.23961 0.24175 Eigenvalues --- 0.24489 0.24714 0.24930 0.25031 0.25084 Eigenvalues --- 0.25220 0.25693 0.25873 0.26785 0.27137 Eigenvalues --- 0.28197 0.28870 0.29681 0.31036 0.31701 Eigenvalues --- 0.32407 0.33193 0.33711 0.34459 0.34510 Eigenvalues --- 0.34532 0.34587 0.34785 0.35249 0.35396 Eigenvalues --- 0.35404 0.35448 0.35472 0.35530 0.35550 Eigenvalues --- 0.35615 0.35629 0.35826 0.35993 0.36078 Eigenvalues --- 0.36237 0.41368 0.41971 0.42514 0.43047 Eigenvalues --- 0.43169 0.44891 0.45140 0.45709 0.46439 Eigenvalues --- 0.46762 0.47048 0.47624 0.47679 0.47796 Eigenvalues --- 0.48877 0.49424 0.49733 0.50734 0.52557 Eigenvalues --- 0.53678 0.54443 0.56020 0.56980 0.61548 Eigenvalues --- 0.64202 0.68214 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.34906366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49328 0.50672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 0.00000 0.00000 2.62054 R35 2.04727 -0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 -0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 -0.00000 0.00000 -0.00000 1.98245 A37 2.11054 0.00000 -0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 -0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 -0.00000 0.00000 2.20799 A48 2.04915 0.00000 -0.00000 0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 -0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 -0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 0.00000 -0.00000 0.00000 -0.00000 2.10813 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 -0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 -0.00000 0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 0.00000 2.12260 A68 2.15680 -0.00000 -0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 -0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 0.00000 2.10878 A73 2.07147 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.606032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721252 2.571822 2 9 0 -3.563304 -1.081504 1.750259 3 9 0 -7.003147 -1.086613 -1.416456 4 8 0 -0.861109 0.263010 -1.266421 5 7 0 -2.108789 2.032589 0.713265 6 7 0 1.543380 -1.030782 0.240100 7 7 0 -1.804676 2.730434 -0.400534 8 7 0 -3.487967 3.731866 0.714495 9 7 0 8.626441 0.976616 -1.667279 10 6 0 -1.548772 -0.219161 -0.143083 11 6 0 -0.888389 -1.573942 0.260459 12 6 0 -1.411875 0.799742 1.011141 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801921 -2.522866 -0.935996 15 6 0 0.473208 -1.397044 0.874664 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506024 -0.265233 -1.770078 18 6 0 2.642917 -0.977244 1.065332 19 6 0 -5.298926 -1.091088 0.190670 20 6 0 -4.839358 -0.472341 -2.107388 21 6 0 -3.115104 2.640405 1.360349 22 6 0 2.394473 -1.319065 2.371414 23 6 0 -5.715842 -0.882088 -1.115283 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661445 3.737620 -0.355486 26 6 0 5.118846 -0.609068 1.251254 27 6 0 3.995103 -0.122700 -0.828446 28 6 0 6.325096 -0.212484 0.699459 29 6 0 5.196981 0.275508 -1.390841 30 6 0 6.371535 0.234052 -0.628599 31 6 0 7.614822 0.643489 -1.202014 32 1 0 -1.536542 -2.017188 1.023379 33 1 0 -0.351217 1.024852 1.150452 34 1 0 -1.821699 0.405576 1.941213 35 1 0 -0.139623 -2.106769 -1.696431 36 1 0 -1.790439 -2.680092 -1.375167 37 1 0 -0.406721 -3.491410 -0.618867 38 1 0 -1.041923 1.220487 -1.327640 39 1 0 -2.795740 0.047123 -2.527377 40 1 0 -5.987951 -1.412733 0.962341 41 1 0 -5.199577 -0.321589 -3.118695 42 1 0 -3.531528 2.262182 2.283740 43 1 0 3.077078 -1.351393 3.208470 44 1 0 -2.680759 4.500102 -1.121950 45 1 0 5.103980 -0.961207 2.277595 46 1 0 3.079653 -0.093546 -1.408884 47 1 0 7.235633 -0.248711 1.287997 48 1 0 5.233713 0.620613 -2.418722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067108 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118504 4.790246 7 N 5.927957 4.716943 6.528863 2.779975 1.349082 8 N 7.147256 4.924125 6.333655 4.780939 2.188533 9 N 9.349039 12.825963 15.767177 9.522790 11.046595 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665052 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960812 4.387881 5.635757 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947527 3.769021 6.059553 4.199098 1.341949 22 C 1.711967 5.994779 10.134953 5.131824 5.853411 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620262 11.117791 5.178964 6.584039 25 C 7.067919 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709301 12.421249 6.546683 7.714045 27 C 4.969549 8.043540 11.056057 4.891154 6.654295 28 C 6.078417 9.981975 13.523434 7.465408 8.727597 29 C 6.287438 9.404817 12.275959 6.059381 7.803133 30 C 6.763992 10.300033 13.462800 7.260770 8.772185 31 C 8.189153 11.689397 14.721558 8.484710 10.007322 32 H 2.771179 2.347684 6.058261 3.301317 4.101747 33 H 3.279888 3.887673 7.436093 2.584892 2.072613 34 H 3.390626 2.298056 6.352006 3.351413 2.058505 35 H 4.375477 4.965121 6.944571 2.514220 5.178661 36 H 4.786860 3.932788 5.450982 3.088256 5.164518 37 H 3.825537 4.624330 7.066261 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849643 3.386126 6.079311 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175780 6.676122 44 H 8.004256 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684145 12.658763 7.045640 7.964546 46 H 4.894649 7.421935 10.131589 3.959423 5.995323 47 H 6.780631 10.840861 14.517542 8.505536 9.636020 48 H 7.110597 9.882566 12.395963 6.213093 8.106501 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653109 12.650026 0.000000 10 C 3.219776 2.971847 4.484031 10.357993 0.000000 11 C 2.491774 4.450185 5.925838 10.037606 1.560251 12 C 3.560737 2.423776 3.604928 10.391006 1.545683 13 C 4.661746 3.413566 4.376849 11.802351 1.533383 14 C 3.018270 5.374886 7.004330 10.083411 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289724 4.634797 12.902587 2.575382 17 C 5.488475 3.707325 4.706403 12.196290 2.545599 18 C 1.375811 5.972999 7.738640 6.862019 4.427777 19 C 6.842750 5.211846 5.178306 14.200114 3.864622 20 C 6.823628 4.730794 5.240671 13.550680 3.840644 21 C 6.036062 2.196824 1.321908 12.239225 3.590379 22 C 2.313000 6.458715 7.928455 7.772942 4.804339 23 C 7.386168 5.372002 5.440597 14.472753 4.330026 24 C 2.450739 6.681796 8.582092 5.392648 5.533336 25 C 6.385368 1.323068 1.352047 11.694457 4.115735 26 C 3.739550 7.862304 9.654483 4.830679 6.823000 27 C 2.824420 6.477724 8.557727 4.833367 5.586911 28 C 4.872928 8.715729 10.576120 3.508789 7.918820 29 C 4.208939 7.485357 9.581606 3.511291 6.877992 30 C 5.066115 8.551862 10.547435 2.591305 7.948105 31 C 6.461059 9.681148 11.682594 1.162248 9.264823 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940045 2.725272 4.166195 9.409585 2.157530 34 H 4.034930 3.299853 3.917332 11.068466 2.192961 35 H 2.782157 5.277336 7.149379 9.292578 2.821640 36 H 4.055078 5.497627 6.954243 11.043923 2.762719 37 H 3.255058 6.380696 7.965403 10.132149 3.498323 38 H 3.769590 1.929055 4.057151 9.677402 1.932008 39 H 5.258209 3.564523 4.956435 11.492169 2.703829 40 H 7.575517 6.043430 5.725229 15.040091 4.727884 41 H 7.566501 5.313059 5.835534 13.962476 4.710960 42 H 6.385512 3.225927 2.150441 12.848325 3.997231 43 H 3.356522 7.315582 8.669444 7.745192 5.823517 44 H 7.091488 2.102306 2.148093 11.856016 4.950860 45 H 4.102938 8.278292 9.914120 5.632489 7.118246 46 H 2.440839 5.731343 7.891524 5.654987 4.800036 47 H 5.840503 9.667142 11.452925 3.488472 8.900260 48 H 4.838905 7.619930 9.775717 3.493138 7.203183 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563768 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543755 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164376 6.685261 8.328177 6.595617 4.727016 27 C 5.209637 5.785360 7.039578 5.365054 4.114400 28 C 7.353955 7.809127 9.428933 7.668569 5.973146 29 C 6.571072 7.051334 8.307923 6.635104 5.499453 30 C 7.534306 7.974347 9.425679 7.691135 6.301630 31 C 8.908447 9.295360 10.723863 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903507 6.380764 5.604761 43 H 4.946233 5.441171 7.184538 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352383 6.867402 8.598836 6.902581 4.858212 46 H 4.552322 5.179604 6.189218 4.603459 3.702331 47 H 8.295288 8.715234 10.415141 8.644085 6.871675 48 H 7.033791 7.480634 8.555444 6.964827 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154905 25 C 4.861518 4.328650 7.237743 5.529106 5.053339 26 C 9.117620 9.145220 2.510049 10.482707 10.510233 27 C 8.097915 7.561342 2.478921 9.399753 8.933400 28 C 10.310571 10.136682 3.778513 11.668277 11.514814 29 C 9.417327 8.728031 3.758380 10.702001 10.089639 30 C 10.450988 9.955824 4.270742 11.773990 11.330045 31 C 11.795444 11.172363 5.699779 13.103939 12.536800 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170793 5.125249 35 H 4.566251 3.837882 4.079913 5.586695 4.992769 36 H 3.377548 2.988433 5.339510 4.157675 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644279 4.777229 7.078288 4.330019 5.335733 43 H 7.566084 8.324838 2.218450 8.906869 9.576066 44 H 5.749554 4.879503 7.945253 6.311828 5.509612 45 H 9.243673 9.539404 2.743478 10.610965 10.878283 46 H 7.330825 6.597809 2.663345 8.588029 7.958776 47 H 11.244279 11.168496 4.655468 12.610666 12.545280 48 H 9.755254 8.808432 4.626447 10.985232 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794531 2.538645 9.791054 0.000000 25 C 2.086570 7.652997 5.590021 7.924477 0.000000 26 C 8.852622 3.030027 11.093489 1.402127 9.055840 27 C 7.936033 3.772587 9.744814 1.401826 7.709436 28 C 9.883983 4.412454 12.195321 2.423649 9.872900 29 C 9.069319 4.954925 10.977508 2.423791 8.649454 30 C 9.987130 5.218167 12.148552 2.801346 9.692487 31 C 11.210918 6.623674 13.417955 4.230403 10.765311 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810973 6.127738 4.619752 3.868348 34 H 2.646651 4.575540 5.115135 6.014859 4.133100 35 H 6.382245 4.856901 5.738623 4.878541 6.504967 36 H 6.127436 5.779512 4.325407 6.384903 6.556327 37 H 6.989405 4.637623 5.936477 5.353096 7.577072 38 H 3.679610 5.651650 5.129467 5.596203 3.147045 39 H 4.684177 7.266563 3.374083 7.406547 4.284263 40 H 4.983932 8.500547 2.161516 9.970623 6.271239 41 H 5.760232 9.423687 2.143443 9.829094 5.527623 42 H 1.081255 6.924631 5.119671 8.182861 3.146343 43 H 7.595599 1.080581 9.809717 2.947931 8.457570 44 H 3.131922 8.474921 6.178976 8.491056 1.081304 45 H 9.020327 2.734647 11.339596 2.163448 9.450605 46 H 7.315610 4.032620 8.835651 2.144818 6.981954 47 H 10.746627 5.075064 13.187784 3.407519 10.795556 48 H 9.384225 5.896528 11.128784 3.407726 8.735342 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511674 8.386584 33 H 5.709767 4.911559 6.804965 6.148349 6.998984 34 H 7.048170 6.464153 8.264031 7.770545 8.588505 35 H 6.211558 4.667535 7.149908 5.852177 7.001063 36 H 7.676291 6.349146 8.732414 7.586821 8.698702 37 H 6.506699 5.546907 7.603071 6.796108 7.734591 38 H 6.924813 5.236886 7.774027 6.310381 7.511396 39 H 8.794845 7.002196 9.678301 8.076353 9.363719 40 H 11.139581 10.224112 12.374199 11.553801 12.569800 41 H 11.209325 9.477708 12.141182 10.556062 11.849049 42 H 9.172735 8.486668 10.285278 9.676585 10.519776 43 H 2.924133 4.318466 4.259327 5.319253 5.300017 44 H 9.621307 8.125489 10.326249 8.943058 10.019311 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314885 3.267285 0.000000 34 H 9.949090 2.606438 1.780764 0.000000 35 H 8.242559 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676862 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587542 3.519187 40 H 13.926518 4.492675 6.144100 4.649956 6.461709 41 H 12.992839 5.783568 6.598872 6.127112 5.550931 42 H 11.790325 4.886869 3.595790 2.547121 6.814287 43 H 6.634986 5.148145 4.651364 5.356388 5.914035 44 H 10.994492 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913887 7.067268 6.678366 46 H 4.599323 5.561075 4.424012 5.957811 3.807819 47 H 2.672071 8.952575 7.694230 9.104397 8.170287 48 H 2.674057 8.040050 6.640320 8.296632 6.069025 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508362 5.347403 4.613579 43 H 6.816736 5.600449 6.645076 8.327411 9.339358 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989384 6.720063 7.451821 9.301079 11.178761 46 H 5.514449 4.931977 4.326739 5.982562 9.464903 47 H 9.719775 8.518027 8.804433 10.736529 13.278711 48 H 7.830860 7.208516 6.397962 8.050640 11.895033 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468837 7.588592 0.000000 44 H 5.794837 4.163030 9.281445 0.000000 45 H 11.648707 9.217498 2.264311 10.098761 0.000000 46 H 8.457015 7.930488 4.785618 7.373349 4.294283 47 H 13.193131 11.100804 4.711444 11.255839 2.455789 48 H 10.499107 10.081535 6.340755 8.909036 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980408729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2530 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1475 491. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000240 -0.000001349 -0.000000930 2 9 0.000000141 -0.000001152 -0.000000379 3 9 -0.000000096 0.000000349 -0.000000147 4 8 -0.000000096 0.000000673 0.000000261 5 7 -0.000000087 -0.000000456 0.000001229 6 7 0.000000052 -0.000000055 -0.000000578 7 7 -0.000000213 0.000000048 0.000001795 8 7 -0.000000229 -0.000000509 0.000002307 9 7 -0.000000121 0.000001405 0.000000055 10 6 -0.000000065 -0.000000017 0.000000036 11 6 0.000000077 -0.000000191 -0.000000737 12 6 0.000000000 -0.000000591 0.000000587 13 6 -0.000000094 0.000000041 -0.000000029 14 6 0.000000076 0.000000451 -0.000001272 15 6 0.000000122 -0.000000471 -0.000000755 16 6 0.000000177 -0.000000461 -0.000000240 17 6 -0.000000001 0.000000748 0.000000231 18 6 0.000000144 -0.000000430 -0.000000629 19 6 0.000000105 -0.000000421 -0.000000174 20 6 -0.000000066 0.000000879 0.000000024 21 6 0.000000040 -0.000001066 0.000001645 22 6 0.000000208 -0.000001164 -0.000000818 23 6 -0.000000023 0.000000262 -0.000000052 24 6 0.000000043 -0.000000049 -0.000000517 25 6 -0.000000211 0.000000009 0.000002155 26 6 0.000000131 -0.000000396 -0.000000594 27 6 -0.000000003 0.000000693 -0.000000265 28 6 0.000000081 0.000000012 -0.000000569 29 6 -0.000000011 0.000001049 -0.000000038 30 6 -0.000000005 0.000000717 -0.000000228 31 6 -0.000000343 0.000001003 0.000000060 32 1 0.000000192 -0.000000645 -0.000000965 33 1 -0.000000020 -0.000000662 0.000000629 34 1 0.000000104 -0.000001151 0.000000358 35 1 0.000000014 0.000000900 -0.000001084 36 1 0.000000084 0.000000635 -0.000001295 37 1 0.000000161 0.000000302 -0.000001826 38 1 -0.000000140 0.000000620 0.000000756 39 1 -0.000000180 0.000001201 0.000000240 40 1 0.000000121 -0.000000875 -0.000000362 41 1 -0.000000185 0.000001388 0.000000167 42 1 -0.000000012 -0.000001440 0.000001494 43 1 0.000000266 -0.000001573 -0.000000858 44 1 -0.000000339 0.000000471 0.000002647 45 1 0.000000185 -0.000000970 -0.000000760 46 1 -0.000000082 0.000000946 -0.000000172 47 1 0.000000056 -0.000000312 -0.000000518 48 1 -0.000000198 0.000001606 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002647 RMS 0.000000729 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 0.000000032 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 DE= -1.82D-12 DEPred=-1.61D-11 R= 1.13D-01 Trust test= 1.13D-01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00125 0.00273 0.00297 0.00365 0.00549 Eigenvalues --- 0.00603 0.00971 0.01219 0.01467 0.01505 Eigenvalues --- 0.01804 0.01903 0.02006 0.02065 0.02074 Eigenvalues --- 0.02136 0.02144 0.02173 0.02175 0.02184 Eigenvalues --- 0.02198 0.02209 0.02213 0.02238 0.02249 Eigenvalues --- 0.02254 0.02272 0.02279 0.02298 0.02459 Eigenvalues --- 0.02487 0.02519 0.02694 0.02898 0.03927 Eigenvalues --- 0.04868 0.04938 0.05416 0.05557 0.05632 Eigenvalues --- 0.05711 0.05876 0.06064 0.06567 0.06604 Eigenvalues --- 0.06999 0.08201 0.08386 0.09319 0.12557 Eigenvalues --- 0.14594 0.15064 0.15371 0.15980 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16013 Eigenvalues --- 0.16067 0.16092 0.16207 0.17050 0.17176 Eigenvalues --- 0.17776 0.18976 0.20618 0.22060 0.22304 Eigenvalues --- 0.22716 0.23156 0.23248 0.23922 0.24174 Eigenvalues --- 0.24433 0.24708 0.24926 0.25036 0.25088 Eigenvalues --- 0.25223 0.25706 0.25868 0.26752 0.27124 Eigenvalues --- 0.28186 0.28866 0.29684 0.30952 0.31746 Eigenvalues --- 0.32404 0.33185 0.33721 0.34458 0.34512 Eigenvalues --- 0.34535 0.34591 0.34785 0.35244 0.35343 Eigenvalues --- 0.35402 0.35431 0.35458 0.35531 0.35551 Eigenvalues --- 0.35609 0.35630 0.35830 0.35977 0.36079 Eigenvalues --- 0.36257 0.41269 0.41923 0.42497 0.42961 Eigenvalues --- 0.43114 0.44908 0.45182 0.45697 0.46417 Eigenvalues --- 0.46765 0.47073 0.47634 0.47680 0.47794 Eigenvalues --- 0.48899 0.49392 0.49726 0.50691 0.52455 Eigenvalues --- 0.53700 0.54336 0.55967 0.56941 0.61435 Eigenvalues --- 0.64202 0.68076 1.26633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.25290860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24598554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 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D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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=-6.616663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721238 2.571830 2 9 0 -3.563305 -1.081495 1.750262 3 9 0 -7.003144 -1.086624 -1.416458 4 8 0 -0.861107 0.263009 -1.266419 5 7 0 -2.108792 2.032592 0.713259 6 7 0 1.543380 -1.030780 0.240104 7 7 0 -1.804677 2.730434 -0.400541 8 7 0 -3.487976 3.731864 0.714480 9 7 0 8.626441 0.976615 -1.667281 10 6 0 -1.548771 -0.219159 -0.143082 11 6 0 -0.888389 -1.573939 0.260466 12 6 0 -1.411876 0.799748 1.011140 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801920 -2.522867 -0.935986 15 6 0 0.473208 -1.397039 0.874670 16 6 0 -3.961895 -0.872436 0.475509 17 6 0 -3.506022 -0.265239 -1.770078 18 6 0 2.642918 -0.977241 1.065335 19 6 0 -5.298925 -1.091089 0.190670 20 6 0 -4.839354 -0.472351 -2.107389 21 6 0 -3.115111 2.640407 1.360337 22 6 0 2.394474 -1.319055 2.371419 23 6 0 -5.715840 -0.882095 -1.115284 24 6 0 3.936046 -0.568145 0.499413 25 6 0 -2.661451 3.737618 -0.355499 26 6 0 5.118855 -0.609113 1.251240 27 6 0 3.995096 -0.122658 -0.828432 28 6 0 6.325104 -0.212529 0.699444 29 6 0 5.196974 0.275550 -1.390826 30 6 0 6.371535 0.234050 -0.628599 31 6 0 7.614821 0.643488 -1.202015 32 1 0 -1.536542 -2.017182 1.023387 33 1 0 -0.351218 1.024859 1.150449 34 1 0 -1.821699 0.405585 1.941213 35 1 0 -0.139623 -2.106772 -1.696422 36 1 0 -1.790438 -2.680096 -1.375156 37 1 0 -0.406718 -3.491409 -0.618853 38 1 0 -1.041923 1.220485 -1.327642 39 1 0 -2.795737 0.047114 -2.527377 40 1 0 -5.987950 -1.412732 0.962342 41 1 0 -5.199573 -0.321604 -3.118698 42 1 0 -3.531536 2.262185 2.283729 43 1 0 3.077079 -1.351376 3.208475 44 1 0 -2.680765 4.500097 -1.121966 45 1 0 5.103995 -0.961290 2.277568 46 1 0 3.079639 -0.093472 -1.408858 47 1 0 7.235648 -0.248791 1.287970 48 1 0 5.233699 0.620689 -2.418697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735254 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067107 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705767 3.118503 4.790249 7 N 5.927955 4.716941 6.528865 2.779975 1.349082 8 N 7.147256 4.924119 6.333651 4.780937 2.188533 9 N 9.349037 12.825962 15.767175 9.522788 11.046596 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834249 12 C 3.665050 2.951952 6.380745 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915701 4.113238 6.383481 2.806028 5.017981 15 C 1.748712 4.142422 7.825692 3.020003 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453940 17 C 6.246784 3.614187 3.609652 2.743773 3.660498 18 C 2.536637 6.244773 9.960812 4.387880 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656906 21 C 5.947526 3.769015 6.059550 4.199096 1.341949 22 C 1.711967 5.994781 10.134953 5.131823 5.853413 23 C 7.483952 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117790 5.178963 6.584043 25 C 7.067917 5.335862 6.576416 4.017950 2.086813 26 C 4.704571 8.709309 12.421251 6.546690 7.714071 27 C 4.969548 8.043534 11.056052 4.891143 6.654274 28 C 6.078417 9.981981 13.523435 7.465413 8.727621 29 C 6.287437 9.404812 12.275954 6.059371 7.803114 30 C 6.763992 10.300033 13.462798 7.260769 8.772188 31 C 8.189152 11.689397 14.721555 8.484709 10.007324 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279887 3.887673 7.436093 2.584890 2.072613 34 H 3.390624 2.298056 6.352009 3.351413 2.058506 35 H 4.375478 4.965120 6.944567 2.514220 5.178661 36 H 4.786861 3.932787 5.450978 3.088259 5.164519 37 H 3.825538 4.624330 7.066257 3.836856 5.931793 38 H 5.200375 4.596735 6.392715 0.976322 2.441927 39 H 6.453552 4.490113 4.496863 2.319357 3.862091 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457020 42 H 5.849642 3.386118 6.079306 4.871493 2.131499 43 H 2.447903 6.803963 11.093737 6.175778 6.676121 44 H 8.004255 6.338986 7.069734 4.613560 3.127904 45 H 4.436944 8.684157 12.658766 7.045651 7.964589 46 H 4.894647 7.421922 10.131580 3.959400 5.995277 47 H 6.780631 10.840871 14.517545 8.505545 9.636055 48 H 7.110595 9.882556 12.395956 6.213078 8.106466 6 7 8 9 10 6 N 0.000000 7 N 5.076086 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653109 12.650031 0.000000 10 C 3.219777 2.971847 4.484028 10.357992 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560740 2.423775 3.604928 10.391007 1.545683 13 C 4.661746 3.413566 4.376845 11.802349 1.533382 14 C 3.018268 5.374886 7.004327 10.083410 2.548246 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512580 4.289724 4.634791 12.902586 2.575381 17 C 5.488474 3.707326 4.706399 12.196287 2.545598 18 C 1.375811 5.973002 7.738645 6.862018 4.427778 19 C 6.842749 5.211846 5.178300 14.200113 3.864622 20 C 6.823626 4.730796 5.240667 13.550677 3.840644 21 C 6.036065 2.196824 1.321908 12.239229 3.590377 22 C 2.313000 6.458715 7.928459 7.772940 4.804339 23 C 7.386167 5.372004 5.440592 14.472751 4.330026 24 C 2.450739 6.681799 8.582099 5.392648 5.533336 25 C 6.385371 1.323068 1.352047 11.694460 4.115733 26 C 3.739548 7.862331 9.654518 4.830679 6.823008 27 C 2.824423 6.477700 8.557703 4.833366 5.586902 28 C 4.872927 8.715753 10.576153 3.508789 7.918826 29 C 4.208940 7.485335 9.581585 3.511291 6.877985 30 C 5.066115 8.551864 10.547441 2.591305 7.948105 31 C 6.461059 9.681149 11.682599 1.162248 9.264822 32 H 3.327528 4.963802 6.079067 10.931091 2.143289 33 H 2.940049 2.725271 4.166197 9.409586 2.157530 34 H 4.034932 3.299853 3.917332 11.068465 2.192961 35 H 2.782155 5.277336 7.149377 9.292577 2.821639 36 H 4.055076 5.497628 6.954239 11.043923 2.762719 37 H 3.255055 6.380696 7.965400 10.132147 3.498323 38 H 3.769591 1.929056 4.057149 9.677401 1.932008 39 H 5.258208 3.564525 4.956432 11.492166 2.703829 40 H 7.575516 6.043430 5.725223 15.040091 4.727884 41 H 7.566498 5.313062 5.835531 13.962473 4.710959 42 H 6.385515 3.225927 2.150441 12.848330 3.997228 43 H 3.356522 7.315580 8.669446 7.745189 5.823516 44 H 7.091490 2.102306 2.148093 11.856019 4.950858 45 H 4.102934 8.278336 9.914177 5.632489 7.118259 46 H 2.440843 5.731291 7.891472 5.654987 4.800018 47 H 5.840501 9.667178 11.452974 3.488471 8.900271 48 H 4.838907 7.619889 9.775675 3.493137 7.203171 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834277 4.483823 17 C 3.561995 3.640717 1.396149 3.620050 4.910187 18 C 3.670693 4.427412 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852051 5.820565 20 C 4.736070 4.805316 2.440510 4.677358 6.162065 21 C 4.891699 2.531991 3.598991 6.106009 5.423363 22 C 3.911302 4.563769 6.183126 4.754475 2.436720 23 C 5.067111 5.086686 2.796763 5.183714 6.521457 24 C 4.933953 5.543759 7.031996 5.322559 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164373 6.685281 8.328182 6.595603 4.727014 27 C 5.209639 5.785343 7.039571 5.365066 4.114401 28 C 7.353953 7.809143 9.428937 7.668557 5.973145 29 C 6.571074 7.051320 8.307916 6.635114 5.499454 30 C 7.534305 7.974349 9.425678 7.691134 6.301629 31 C 8.908447 9.295361 10.723861 8.996561 7.712264 32 H 1.094813 2.819713 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832220 4.230136 3.107018 35 H 2.161937 4.171016 3.544626 1.090888 2.736749 36 H 2.170837 4.236393 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934116 40 H 5.150159 5.083100 3.426089 5.633024 6.461772 41 H 5.619021 5.714861 3.426162 5.380440 7.020255 42 H 5.078943 2.872484 3.903501 6.380759 5.604760 43 H 4.946234 5.441170 7.184538 5.796170 3.496981 44 H 6.482101 4.455649 5.010260 7.272322 6.979277 45 H 6.352378 6.867435 8.598845 6.902557 4.858209 46 H 4.552326 5.179569 6.189204 4.603484 3.702333 47 H 8.295286 8.715259 10.415149 8.644068 6.871673 48 H 7.033795 7.480609 8.555434 6.964845 6.130234 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631925 6.808522 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142818 2.423865 0.000000 21 C 3.720219 4.288950 6.806563 4.478975 4.968642 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903836 7.786316 1.469629 9.254916 9.154903 25 C 4.861515 4.328649 7.237748 5.529103 5.053337 26 C 9.117626 9.145223 2.510048 10.482711 10.510234 27 C 8.097909 7.561335 2.478921 9.399747 8.933394 28 C 10.310576 10.136684 3.778513 11.668281 11.514815 29 C 9.417322 8.728025 3.758380 10.701996 10.089633 30 C 10.450987 9.955822 4.270741 11.773990 11.330042 31 C 11.795443 11.172360 5.699778 13.103937 12.536798 32 H 2.737325 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602846 5.466097 5.744433 34 H 2.891723 4.130452 4.755226 4.170795 5.125251 35 H 4.566249 3.837878 4.079911 5.586692 4.992765 36 H 3.377546 2.988431 5.339508 4.157672 3.834866 37 H 4.549278 4.619434 4.296255 5.509133 5.565852 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644272 4.777225 7.078294 4.330012 5.335728 43 H 7.566085 8.324837 2.218450 8.906870 9.576065 44 H 5.749551 4.879501 7.945257 6.311825 5.509611 45 H 9.243683 9.539409 2.743477 10.610973 10.878286 46 H 7.330813 6.597796 2.663345 8.588019 7.958766 47 H 11.244287 11.168501 4.655468 12.610672 12.545283 48 H 9.755244 8.808422 4.626447 10.985224 10.136965 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029961 8.838848 0.000000 24 C 7.794537 2.538645 9.791052 0.000000 25 C 2.086570 7.652999 5.590019 7.924482 0.000000 26 C 8.852653 3.030028 11.093492 1.402126 9.055872 27 C 7.936012 3.772585 9.744809 1.401826 7.709410 28 C 9.884012 4.412454 12.195323 2.423649 9.872929 29 C 9.069300 4.954923 10.977503 2.423791 8.649430 30 C 9.987136 5.218166 12.148550 2.801345 9.692492 31 C 11.210923 6.623672 13.417953 4.230402 10.765314 32 H 4.929356 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810975 6.127739 4.619756 3.868348 34 H 2.646651 4.575541 5.115138 6.014862 4.133100 35 H 6.382242 4.856900 5.738619 4.878539 6.504966 36 H 6.127432 5.779511 4.325404 6.384901 6.556326 37 H 6.989403 4.637621 5.936475 5.353092 7.577071 38 H 3.679609 5.651650 5.129468 5.596204 3.147044 39 H 4.684175 7.266562 3.374083 7.406545 4.284263 40 H 4.983927 8.500548 2.161516 9.970623 6.271236 41 H 5.760230 9.423685 2.143443 9.829091 5.527623 42 H 1.081255 6.924635 5.119665 8.182868 3.146343 43 H 7.595602 1.080581 9.809717 2.947930 8.457570 44 H 3.131922 8.474923 6.178974 8.491061 1.081304 45 H 9.020379 2.734649 11.339601 2.163448 9.450657 46 H 7.315564 4.032617 8.835642 2.144818 6.981900 47 H 10.746670 5.075066 13.187788 3.407519 10.795602 48 H 9.384189 5.896526 11.128776 3.407725 8.735297 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511677 8.386584 33 H 5.709792 4.911539 6.804985 6.148332 6.998986 34 H 7.048188 6.464137 8.264046 7.770531 8.588506 35 H 6.211544 4.667549 7.149897 5.852188 7.001062 36 H 7.676278 6.349157 8.732404 7.586831 8.698701 37 H 6.506676 5.546924 7.603052 6.796123 7.734588 38 H 6.924828 5.236869 7.774040 6.310366 7.511396 39 H 8.794847 7.002189 9.678302 8.076345 9.363716 40 H 11.139586 10.224107 12.374204 11.553797 12.569799 41 H 11.209325 9.477702 12.141181 10.556056 11.849045 42 H 9.172766 8.486649 10.285306 9.676567 10.519781 43 H 2.924136 4.318462 4.259328 5.319249 5.300015 44 H 9.621340 8.125462 10.326280 8.943033 10.019316 45 H 1.085173 3.402968 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314886 3.267285 0.000000 34 H 9.949090 2.606438 1.780764 0.000000 35 H 8.242559 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501384 4.709217 4.529978 1.776824 37 H 9.043370 2.479274 4.850793 4.872645 1.774743 38 H 8.676862 4.031684 2.579977 3.457966 3.467100 39 H 10.511516 4.295907 4.523060 4.587543 3.519184 40 H 13.926517 4.492674 6.144101 4.649958 6.461707 41 H 12.992835 5.783567 6.598873 6.127115 5.550927 42 H 11.790330 4.886864 3.595792 2.547121 6.814283 43 H 6.634984 5.148147 4.651364 5.356388 5.914035 44 H 10.994496 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839928 5.913927 7.067299 6.678342 46 H 4.599323 5.561080 4.423969 5.957780 3.807849 47 H 2.672070 8.952572 7.694260 9.104420 8.170270 48 H 2.674057 8.040054 6.640291 8.296609 6.069045 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968825 6.162080 6.053185 4.949699 0.000000 41 H 4.497179 6.266446 4.782465 2.502806 4.297323 42 H 6.391009 7.161935 4.508360 5.347400 4.613572 43 H 6.816736 5.600449 6.645074 8.327410 9.339359 44 H 7.239610 8.323976 3.672051 4.670916 7.088255 45 H 7.989361 6.720024 7.451845 9.301083 11.178769 46 H 5.514472 4.932015 4.326702 5.982549 9.464894 47 H 9.719759 8.517999 8.804452 10.736532 13.278718 48 H 7.830878 7.208543 6.397936 8.050630 11.895026 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468835 7.588595 0.000000 44 H 5.794837 4.163030 9.281445 0.000000 45 H 11.648708 9.217550 2.264320 10.098815 0.000000 46 H 8.457006 7.930445 4.785613 7.373292 4.294283 47 H 13.193133 11.100847 4.711447 11.255886 2.455790 48 H 10.499099 10.081501 6.340750 8.908987 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982904515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3399 473. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1622 967. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001398 -0.000001028 2 9 0.000000147 -0.000001175 -0.000000237 3 9 0.000000019 0.000000367 -0.000000108 4 8 -0.000000041 0.000000496 0.000000165 5 7 -0.000000100 -0.000000633 0.000001421 6 7 0.000000070 -0.000000014 -0.000000547 7 7 -0.000000224 0.000000253 0.000001470 8 7 -0.000000040 -0.000000691 0.000002134 9 7 -0.000000234 0.000001363 0.000000110 10 6 0.000000119 -0.000000090 0.000000100 11 6 0.000000096 -0.000000110 -0.000000743 12 6 0.000000082 -0.000000703 0.000000511 13 6 0.000000084 0.000000129 -0.000000182 14 6 0.000000098 0.000000393 -0.000001302 15 6 0.000000193 -0.000000465 -0.000000664 16 6 -0.000000088 -0.000000557 -0.000000006 17 6 -0.000000197 0.000000777 -0.000000024 18 6 0.000000023 -0.000000477 -0.000000639 19 6 -0.000000024 -0.000000407 -0.000000318 20 6 -0.000000235 0.000000817 0.000000169 21 6 -0.000000126 -0.000000849 0.000001684 22 6 0.000000243 -0.000001158 -0.000000762 23 6 0.000000128 0.000000322 -0.000000152 24 6 0.000000099 -0.000000071 -0.000000447 25 6 -0.000000330 0.000000166 0.000002359 26 6 0.000000213 -0.000000351 -0.000000592 27 6 -0.000000069 0.000000696 -0.000000377 28 6 -0.000000087 -0.000000072 -0.000000350 29 6 -0.000000089 0.000001014 -0.000000076 30 6 -0.000000025 0.000000717 -0.000000241 31 6 -0.000000021 0.000001123 -0.000000110 32 1 0.000000206 -0.000000653 -0.000000932 33 1 0.000000035 -0.000000634 0.000000649 34 1 0.000000028 -0.000001199 0.000000412 35 1 0.000000020 0.000000926 -0.000001089 36 1 0.000000045 0.000000639 -0.000001305 37 1 0.000000144 0.000000309 -0.000001822 38 1 -0.000000202 0.000000730 0.000000821 39 1 -0.000000113 0.000001214 0.000000248 40 1 0.000000164 -0.000000877 -0.000000344 41 1 -0.000000148 0.000001390 0.000000209 42 1 -0.000000019 -0.000001419 0.000001514 43 1 0.000000281 -0.000001564 -0.000000868 44 1 -0.000000324 0.000000420 0.000002676 45 1 0.000000180 -0.000000929 -0.000000738 46 1 -0.000000073 0.000000918 -0.000000199 47 1 0.000000092 -0.000000278 -0.000000479 48 1 -0.000000202 0.000001597 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002676 RMS 0.000000729 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 0.000000051 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 DE= 5.09D-11 DEPred=-6.62D-12 R=-7.70D+00 Trust test=-7.70D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00120 0.00212 0.00288 0.00360 0.00556 Eigenvalues --- 0.00623 0.00969 0.01227 0.01461 0.01512 Eigenvalues --- 0.01805 0.01906 0.02012 0.02066 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02175 0.02184 Eigenvalues --- 0.02199 0.02208 0.02212 0.02239 0.02249 Eigenvalues --- 0.02261 0.02275 0.02280 0.02301 0.02459 Eigenvalues --- 0.02487 0.02520 0.02695 0.02897 0.03928 Eigenvalues --- 0.04881 0.04946 0.05414 0.05560 0.05633 Eigenvalues --- 0.05710 0.05869 0.06100 0.06567 0.06612 Eigenvalues --- 0.07007 0.08260 0.08389 0.09318 0.12606 Eigenvalues --- 0.14701 0.15154 0.15361 0.15983 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16014 Eigenvalues --- 0.16066 0.16090 0.16208 0.17061 0.17158 Eigenvalues --- 0.17903 0.18980 0.20477 0.22061 0.22289 Eigenvalues --- 0.22723 0.23144 0.23264 0.23962 0.24176 Eigenvalues --- 0.24480 0.24712 0.24926 0.25031 0.25073 Eigenvalues --- 0.25229 0.25688 0.25874 0.26797 0.27134 Eigenvalues --- 0.28186 0.28869 0.29687 0.31026 0.31689 Eigenvalues --- 0.32425 0.33191 0.33708 0.34458 0.34511 Eigenvalues --- 0.34529 0.34587 0.34785 0.35256 0.35390 Eigenvalues --- 0.35406 0.35453 0.35467 0.35531 0.35553 Eigenvalues --- 0.35617 0.35628 0.35828 0.35987 0.36083 Eigenvalues --- 0.36236 0.41368 0.41997 0.42513 0.43056 Eigenvalues --- 0.43168 0.44900 0.45148 0.45708 0.46412 Eigenvalues --- 0.46743 0.46948 0.47605 0.47681 0.47783 Eigenvalues --- 0.48871 0.49414 0.49726 0.50731 0.52577 Eigenvalues --- 0.53679 0.54423 0.56010 0.56995 0.61531 Eigenvalues --- 0.64191 0.68249 1.26721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.32117395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36829 0.63171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 0.00000 0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 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0.00222 D80 -3.13917 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 -0.00000 -0.00000 0.00000 0.00000 -3.14117 D83 3.13225 0.00000 0.00000 -0.00000 0.00000 3.13225 D84 -0.00861 0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 0.00000 -0.00000 -0.00000 -0.00000 0.00213 D86 -3.13455 0.00000 -0.00000 0.00000 -0.00000 -3.13456 D87 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D88 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D89 -3.03791 -0.00000 -0.00003 -0.00000 -0.00003 -3.03794 D90 0.10445 -0.00000 -0.00003 -0.00000 -0.00003 0.10442 D91 0.10932 -0.00000 -0.00003 -0.00000 -0.00003 0.10930 D92 -3.03150 -0.00000 -0.00003 -0.00000 -0.00003 -3.03153 D93 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 -0.00000 0.00000 -0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13594 0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 -0.00000 -0.00000 0.01397 D103 0.00488 0.00000 -0.00000 -0.00000 -0.00000 0.00488 D104 -3.12838 -0.00000 -0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.249904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721252 2.571825 2 9 0 -3.563304 -1.081500 1.750261 3 9 0 -7.003147 -1.086615 -1.416455 4 8 0 -0.861108 0.263007 -1.266421 5 7 0 -2.108788 2.032590 0.713261 6 7 0 1.543379 -1.030781 0.240102 7 7 0 -1.804674 2.730433 -0.400539 8 7 0 -3.487965 3.731868 0.714488 9 7 0 8.626439 0.976622 -1.667278 10 6 0 -1.548772 -0.219161 -0.143083 11 6 0 -0.888390 -1.573942 0.260462 12 6 0 -1.411874 0.799743 1.011139 13 6 0 -3.027571 -0.455756 -0.472381 14 6 0 -0.801922 -2.522869 -0.935992 15 6 0 0.473207 -1.397044 0.874666 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506024 -0.265236 -1.770078 18 6 0 2.642917 -0.977245 1.065333 19 6 0 -5.298926 -1.091087 0.190671 20 6 0 -4.839358 -0.472344 -2.107388 21 6 0 -3.115103 2.640408 1.360343 22 6 0 2.394474 -1.319066 2.371416 23 6 0 -5.715842 -0.882090 -1.115282 24 6 0 3.936044 -0.568144 0.499412 25 6 0 -2.661443 3.737619 -0.355493 26 6 0 5.118848 -0.609085 1.251249 27 6 0 3.995099 -0.122682 -0.828440 28 6 0 6.325098 -0.212500 0.699453 29 6 0 5.196977 0.275527 -1.390834 30 6 0 6.371533 0.234054 -0.628598 31 6 0 7.614820 0.643494 -1.202013 32 1 0 -1.536543 -2.017187 1.023382 33 1 0 -0.351217 1.024853 1.150450 34 1 0 -1.821698 0.405580 1.941212 35 1 0 -0.139624 -2.106773 -1.696427 36 1 0 -1.790440 -2.680095 -1.375162 37 1 0 -0.406722 -3.491412 -0.618861 38 1 0 -1.041922 1.220484 -1.327642 39 1 0 -2.795740 0.047118 -2.527377 40 1 0 -5.987951 -1.412730 0.962343 41 1 0 -5.199577 -0.321595 -3.118695 42 1 0 -3.531527 2.262187 2.283735 43 1 0 3.077079 -1.351393 3.208471 44 1 0 -2.680757 4.500100 -1.121959 45 1 0 5.103986 -0.961240 2.277585 46 1 0 3.079646 -0.093516 -1.408873 47 1 0 7.235638 -0.248741 1.287987 48 1 0 5.233706 0.620647 -2.418711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067110 3.590061 6.182223 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118503 4.790245 7 N 5.927959 4.716943 6.528864 2.779975 1.349082 8 N 7.147259 4.924125 6.333656 4.780939 2.188533 9 N 9.349038 12.825961 15.767175 9.522788 11.046589 10 C 3.857080 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665054 2.951953 6.380744 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905473 14 C 3.915699 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825693 3.020004 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635757 19 C 6.524279 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947529 3.769020 6.059554 4.199097 1.341949 22 C 1.711967 5.994780 10.134953 5.131825 5.853413 23 C 7.483952 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620261 11.117791 5.178963 6.584038 25 C 7.067921 5.335866 6.576418 4.017951 2.086813 26 C 4.704571 8.709303 12.421250 6.546685 7.714053 27 C 4.969549 8.043537 11.056055 4.891149 6.654283 28 C 6.078417 9.981976 13.523434 7.465409 8.727603 29 C 6.287438 9.404814 12.275957 6.059376 7.803120 30 C 6.763992 10.300031 13.462799 7.260769 8.772182 31 C 8.189152 11.689396 14.721556 8.484708 10.007318 32 H 2.771178 2.347684 6.058261 3.301317 4.101747 33 H 3.279891 3.887673 7.436093 2.584892 2.072613 34 H 3.390628 2.298055 6.352006 3.351413 2.058505 35 H 4.375476 4.965121 6.944570 2.514220 5.178661 36 H 4.786860 3.932788 5.450981 3.088257 5.164519 37 H 3.825535 4.624330 7.066260 3.836855 5.931793 38 H 5.200377 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319357 3.862090 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849646 3.386125 6.079311 4.871496 2.131499 43 H 2.447902 6.803963 11.093737 6.175781 6.676124 44 H 8.004259 6.338990 7.069737 4.613561 3.127905 45 H 4.436945 8.684149 12.658764 7.045644 7.964561 46 H 4.894649 7.421929 10.131585 3.959412 5.995301 47 H 6.780631 10.840864 14.517542 8.505539 9.636030 48 H 7.110596 9.882561 12.395960 6.213086 8.106482 6 7 8 9 10 6 N 0.000000 7 N 5.076082 0.000000 8 N 6.944227 2.253803 0.000000 9 N 7.605097 10.653103 12.650019 0.000000 10 C 3.219775 2.971847 4.484031 10.357991 0.000000 11 C 2.491774 4.450184 5.925837 10.037605 1.560251 12 C 3.560736 2.423776 3.604928 10.391003 1.545683 13 C 4.661746 3.413566 4.376849 11.802349 1.533383 14 C 3.018271 5.374886 7.004330 10.083412 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289725 4.634797 12.902585 2.575382 17 C 5.488475 3.707325 4.706403 12.196288 2.545599 18 C 1.375811 5.972999 7.738640 6.862019 4.427777 19 C 6.842750 5.211846 5.178306 14.200112 3.864622 20 C 6.823627 4.730795 5.240672 13.550678 3.840644 21 C 6.036060 2.196824 1.321908 12.239219 3.590379 22 C 2.313000 6.458716 7.928457 7.772941 4.804340 23 C 7.386167 5.372003 5.440597 14.472752 4.330026 24 C 2.450739 6.681794 8.582091 5.392648 5.533335 25 C 6.385367 1.323068 1.352047 11.694451 4.115735 26 C 3.739549 7.862312 9.654493 4.830679 6.823002 27 C 2.824421 6.477710 8.557712 4.833366 5.586906 28 C 4.872928 8.715734 10.576127 3.508789 7.918821 29 C 4.208939 7.485343 9.581591 3.511291 6.877988 30 C 5.066115 8.551858 10.547431 2.591305 7.948104 31 C 6.461059 9.681143 11.682588 1.162248 9.264821 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940044 2.725272 4.166196 9.409581 2.157530 34 H 4.034929 3.299853 3.917332 11.068463 2.192961 35 H 2.782158 5.277336 7.149379 9.292579 2.821640 36 H 4.055078 5.497627 6.954243 11.043925 2.762719 37 H 3.255059 6.380696 7.965403 10.132151 3.498323 38 H 3.769589 1.929055 4.057150 9.677398 1.932008 39 H 5.258209 3.564524 4.956435 11.492167 2.703829 40 H 7.575516 6.043431 5.725229 15.040090 4.727884 41 H 7.566500 5.313060 5.835534 13.962474 4.710960 42 H 6.385511 3.225927 2.150441 12.848320 3.997231 43 H 3.356522 7.315584 8.669446 7.745190 5.823517 44 H 7.091486 2.102306 2.148093 11.856009 4.950860 45 H 4.102937 8.278307 9.914139 5.632489 7.118251 46 H 2.440840 5.731318 7.891498 5.654987 4.800027 47 H 5.840502 9.667152 11.452939 3.488471 8.900263 48 H 4.838906 7.619908 9.775693 3.493137 7.203177 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670693 4.427409 5.898385 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563769 6.183127 4.754475 2.436720 23 C 5.067113 5.086686 2.796763 5.183716 6.521458 24 C 4.933953 5.543755 7.031995 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164375 6.685267 8.328179 6.595613 4.727015 27 C 5.209638 5.785350 7.039575 5.365060 4.114400 28 C 7.353954 7.809131 9.428934 7.668565 5.973145 29 C 6.571073 7.051325 8.307919 6.635110 5.499453 30 C 7.534306 7.974345 9.425678 7.691136 6.301629 31 C 8.908447 9.295357 10.723861 8.996563 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714860 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946234 5.441172 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272323 6.979277 45 H 6.352381 6.867414 8.598840 6.902572 4.858211 46 H 4.552324 5.179588 6.189211 4.603471 3.702332 47 H 8.295287 8.715241 10.415143 8.644079 6.871674 48 H 7.033793 7.480620 8.555439 6.964836 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648110 7.285493 1.372740 7.999752 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786316 1.469629 9.254916 9.154904 25 C 4.861519 4.328651 7.237743 5.529106 5.053339 26 C 9.117622 9.145221 2.510049 10.482709 10.510233 27 C 8.097912 7.561339 2.478921 9.399750 8.933398 28 C 10.310572 10.136682 3.778513 11.668278 11.514814 29 C 9.417324 8.728028 3.758380 10.701999 10.089637 30 C 10.450987 9.955823 4.270741 11.773989 11.330044 31 C 11.795442 11.172361 5.699778 13.103937 12.536799 32 H 2.737325 3.840782 4.307101 3.963155 4.805917 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170793 5.125249 35 H 4.566251 3.837881 4.079913 5.586695 4.992769 36 H 3.377547 2.988433 5.339510 4.157674 3.834868 37 H 4.549278 4.619436 4.296259 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644279 4.777229 7.078289 4.330019 5.335733 43 H 7.566085 8.324838 2.218450 8.906870 9.576066 44 H 5.749554 4.879503 7.945253 6.311828 5.509613 45 H 9.243677 9.539406 2.743478 10.610968 10.878284 46 H 7.330820 6.597803 2.663345 8.588024 7.958772 47 H 11.244281 11.168497 4.655468 12.610668 12.545281 48 H 9.755249 8.808427 4.626447 10.985228 10.136970 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794530 2.538645 9.791053 0.000000 25 C 2.086570 7.652999 5.590022 7.924475 0.000000 26 C 8.852630 3.030027 11.093490 1.402127 9.055849 27 C 7.936020 3.772587 9.744812 1.401826 7.709420 28 C 9.883990 4.412454 12.195321 2.423649 9.872906 29 C 9.069306 4.954924 10.977505 2.423791 8.649438 30 C 9.987127 5.218167 12.148551 2.801345 9.692483 31 C 11.210913 6.623673 13.417953 4.230402 10.765305 32 H 4.929359 4.213960 4.829997 5.685374 6.023661 33 H 3.208293 3.810975 6.127739 4.619751 3.868348 34 H 2.646651 4.575542 5.115135 6.014859 4.133100 35 H 6.382244 4.856900 5.738622 4.878541 6.504967 36 H 6.127435 5.779511 4.325407 6.384903 6.556327 37 H 6.989405 4.637622 5.936477 5.353097 7.577072 38 H 3.679610 5.651651 5.129468 5.596202 3.147045 39 H 4.684177 7.266563 3.374083 7.406546 4.284264 40 H 4.983933 8.500547 2.161516 9.970623 6.271240 41 H 5.760232 9.423687 2.143443 9.829093 5.527624 42 H 1.081255 6.924633 5.119671 8.182860 3.146343 43 H 7.595602 1.080581 9.809717 2.947931 8.457572 44 H 3.131922 8.474923 6.178977 8.491054 1.081304 45 H 9.020345 2.734648 11.339598 2.163448 9.450622 46 H 7.315587 4.032619 8.835647 2.144818 6.981928 47 H 10.746639 5.075065 13.187785 3.407519 10.795569 48 H 9.384204 5.896527 11.128780 3.407725 8.735317 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806534 6.133307 8.072622 7.511675 8.386584 33 H 5.709774 4.911548 6.804970 6.148338 6.998981 34 H 7.048176 6.464144 8.264035 7.770537 8.588503 35 H 6.211553 4.667542 7.149905 5.852183 7.001064 36 H 7.676287 6.349152 8.732411 7.586827 8.698703 37 H 6.506692 5.546917 7.603066 6.796117 7.734593 38 H 6.924818 5.236877 7.774030 6.310373 7.511393 39 H 8.794846 7.002193 9.678301 8.076349 9.363717 40 H 11.139583 10.224109 12.374200 11.553799 12.569799 41 H 11.209325 9.477705 12.141182 10.556059 11.849047 42 H 9.172744 8.486656 10.285285 9.676573 10.519772 43 H 2.924134 4.318465 4.259328 5.319252 5.300016 44 H 9.621316 8.125473 10.326255 8.943041 10.019306 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314881 3.267284 0.000000 34 H 9.949087 2.606438 1.780764 0.000000 35 H 8.242561 3.058884 4.237518 4.730085 0.000000 36 H 9.976729 2.501385 4.709216 4.529978 1.776824 37 H 9.043375 2.479274 4.850792 4.872645 1.774743 38 H 8.676859 4.031684 2.579978 3.457965 3.467100 39 H 10.511517 4.295908 4.523060 4.587542 3.519187 40 H 13.926516 4.492675 6.144100 4.649956 6.461709 41 H 12.992837 5.783568 6.598873 6.127112 5.550931 42 H 11.790320 4.886869 3.595790 2.547121 6.814287 43 H 6.634985 5.148145 4.651366 5.356390 5.914034 44 H 10.994485 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839932 5.913901 7.067280 6.678357 46 H 4.599323 5.561077 4.423992 5.957797 3.807833 47 H 2.672071 8.952574 7.694239 9.104404 8.170282 48 H 2.674057 8.040052 6.640305 8.296620 6.069035 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126646 4.676648 2.427350 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497182 6.266448 4.782465 2.502806 4.297323 42 H 6.391014 7.161939 4.508361 5.347403 4.613579 43 H 6.816735 5.600448 6.645077 8.327412 9.339359 44 H 7.239611 8.323977 3.672052 4.670917 7.088259 45 H 7.989376 6.720049 7.451830 9.301081 11.178764 46 H 5.514460 4.931995 4.326722 5.982557 9.464899 47 H 9.719770 8.518019 8.804439 10.736530 13.278713 48 H 7.830869 7.208530 6.397948 8.050636 11.895029 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468837 7.588594 0.000000 44 H 5.794838 4.163030 9.281447 0.000000 45 H 11.648707 9.217516 2.264314 10.098779 0.000000 46 H 8.457012 7.930467 4.785617 7.373321 4.294283 47 H 13.193132 11.100816 4.711445 11.255852 2.455789 48 H 10.499104 10.081516 6.340753 8.909008 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981223879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3129 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000001363 -0.000000909 2 9 0.000000164 -0.000001165 -0.000000304 3 9 -0.000000016 0.000000361 -0.000000125 4 8 -0.000000087 0.000000626 0.000000254 5 7 -0.000000065 -0.000000499 0.000001262 6 7 0.000000072 -0.000000056 -0.000000591 7 7 -0.000000191 0.000000118 0.000001645 8 7 -0.000000184 -0.000000600 0.000002279 9 7 -0.000000191 0.000001380 0.000000086 10 6 0.000000002 -0.000000018 0.000000013 11 6 0.000000095 -0.000000198 -0.000000761 12 6 0.000000011 -0.000000645 0.000000571 13 6 0.000000010 0.000000079 -0.000000008 14 6 0.000000081 0.000000454 -0.000001266 15 6 0.000000141 -0.000000447 -0.000000755 16 6 0.000000067 -0.000000491 -0.000000197 17 6 -0.000000111 0.000000753 0.000000093 18 6 0.000000126 -0.000000437 -0.000000623 19 6 0.000000047 -0.000000416 -0.000000247 20 6 -0.000000102 0.000000858 0.000000088 21 6 -0.000000091 -0.000000926 0.000001683 22 6 0.000000209 -0.000001154 -0.000000826 23 6 -0.000000013 0.000000271 -0.000000083 24 6 0.000000056 -0.000000060 -0.000000474 25 6 -0.000000220 0.000000023 0.000002235 26 6 0.000000053 -0.000000408 -0.000000582 27 6 -0.000000079 0.000000659 -0.000000219 28 6 0.000000026 -0.000000076 -0.000000316 29 6 -0.000000221 0.000001049 -0.000000169 30 6 -0.000000104 0.000000680 -0.000000170 31 6 0.000000115 0.000001156 -0.000000153 32 1 0.000000167 -0.000000652 -0.000000948 33 1 0.000000012 -0.000000654 0.000000628 34 1 0.000000083 -0.000001167 0.000000389 35 1 0.000000018 0.000000908 -0.000001086 36 1 0.000000065 0.000000635 -0.000001300 37 1 0.000000160 0.000000305 -0.000001821 38 1 -0.000000162 0.000000656 0.000000776 39 1 -0.000000157 0.000001207 0.000000242 40 1 0.000000137 -0.000000873 -0.000000359 41 1 -0.000000168 0.000001388 0.000000189 42 1 -0.000000002 -0.000001453 0.000001492 43 1 0.000000255 -0.000001573 -0.000000870 44 1 -0.000000331 0.000000448 0.000002658 45 1 0.000000193 -0.000000953 -0.000000783 46 1 -0.000000077 0.000000944 -0.000000182 47 1 0.000000121 -0.000000298 -0.000000507 48 1 -0.000000170 0.000001625 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000022 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 DE= -1.05D-11 DEPred=-1.25D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00119 0.00264 0.00290 0.00365 0.00553 Eigenvalues --- 0.00607 0.00971 0.01224 0.01468 0.01506 Eigenvalues --- 0.01804 0.01904 0.02011 0.02065 0.02074 Eigenvalues --- 0.02136 0.02145 0.02173 0.02175 0.02184 Eigenvalues --- 0.02198 0.02209 0.02213 0.02238 0.02249 Eigenvalues --- 0.02256 0.02272 0.02279 0.02299 0.02460 Eigenvalues --- 0.02487 0.02519 0.02691 0.02898 0.03927 Eigenvalues --- 0.04879 0.04938 0.05426 0.05557 0.05632 Eigenvalues --- 0.05711 0.05870 0.06066 0.06567 0.06601 Eigenvalues --- 0.07006 0.08216 0.08386 0.09321 0.12582 Eigenvalues --- 0.14634 0.15090 0.15375 0.15981 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16013 Eigenvalues --- 0.16069 0.16092 0.16206 0.17067 0.17181 Eigenvalues --- 0.17790 0.18990 0.20633 0.22057 0.22305 Eigenvalues --- 0.22718 0.23165 0.23256 0.23937 0.24179 Eigenvalues --- 0.24431 0.24707 0.24924 0.25036 0.25084 Eigenvalues --- 0.25232 0.25706 0.25872 0.26766 0.27134 Eigenvalues --- 0.28184 0.28858 0.29689 0.30970 0.31726 Eigenvalues --- 0.32416 0.33187 0.33729 0.34458 0.34512 Eigenvalues --- 0.34532 0.34590 0.34785 0.35256 0.35352 Eigenvalues --- 0.35403 0.35442 0.35467 0.35532 0.35550 Eigenvalues --- 0.35613 0.35630 0.35832 0.35974 0.36077 Eigenvalues --- 0.36258 0.41391 0.42078 0.42503 0.42996 Eigenvalues --- 0.43096 0.44912 0.45082 0.45697 0.46450 Eigenvalues --- 0.46760 0.47080 0.47612 0.47680 0.47798 Eigenvalues --- 0.48898 0.49467 0.49714 0.50675 0.52488 Eigenvalues --- 0.53670 0.54390 0.55969 0.56954 0.61480 Eigenvalues --- 0.64211 0.68143 1.26701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.52214327D-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= 1.19372965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 -0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 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-0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.215051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721236 2.571831 2 9 0 -3.563306 -1.081496 1.750261 3 9 0 -7.003142 -1.086626 -1.416462 4 8 0 -0.861107 0.263011 -1.266417 5 7 0 -2.108794 2.032592 0.713261 6 7 0 1.543381 -1.030779 0.240104 7 7 0 -1.804679 2.730436 -0.400538 8 7 0 -3.487981 3.731863 0.714481 9 7 0 8.626443 0.976609 -1.667284 10 6 0 -1.548771 -0.219158 -0.143080 11 6 0 -0.888388 -1.573937 0.260467 12 6 0 -1.411878 0.799748 1.011142 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801919 -2.522866 -0.935985 15 6 0 0.473209 -1.397037 0.874671 16 6 0 -3.961895 -0.872437 0.475508 17 6 0 -3.506020 -0.265239 -1.770079 18 6 0 2.642919 -0.977240 1.065336 19 6 0 -5.298925 -1.091090 0.190668 20 6 0 -4.839353 -0.472351 -2.107391 21 6 0 -3.115116 2.640405 1.360338 22 6 0 2.394475 -1.319053 2.371420 23 6 0 -5.715839 -0.882096 -1.115287 24 6 0 3.936047 -0.568144 0.499412 25 6 0 -2.661453 3.737618 -0.355497 26 6 0 5.118855 -0.609111 1.251239 27 6 0 3.995097 -0.122661 -0.828433 28 6 0 6.325105 -0.212529 0.699443 29 6 0 5.196975 0.275546 -1.390828 30 6 0 6.371536 0.234048 -0.628601 31 6 0 7.614823 0.643484 -1.202018 32 1 0 -1.536542 -2.017181 1.023388 33 1 0 -0.351221 1.024860 1.150453 34 1 0 -1.821701 0.405585 1.941215 35 1 0 -0.139623 -2.106770 -1.696421 36 1 0 -1.790437 -2.680095 -1.375154 37 1 0 -0.406717 -3.491407 -0.618852 38 1 0 -1.041923 1.220487 -1.327639 39 1 0 -2.795735 0.047116 -2.527377 40 1 0 -5.987951 -1.412734 0.962339 41 1 0 -5.199570 -0.321604 -3.118700 42 1 0 -3.531542 2.262182 2.283729 43 1 0 3.077080 -1.351374 3.208475 44 1 0 -2.680767 4.500098 -1.121963 45 1 0 5.103996 -0.961286 2.277569 46 1 0 3.079640 -0.093475 -1.408859 47 1 0 7.235649 -0.248790 1.287969 48 1 0 5.233700 0.620683 -2.418700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429954 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067107 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325542 8.705767 3.118503 4.790251 7 N 5.927955 4.716942 6.528866 2.779975 1.349082 8 N 7.147257 4.924119 6.333649 4.780937 2.188533 9 N 9.349038 12.825966 15.767174 9.522789 11.046602 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834250 12 C 3.665051 2.951952 6.380745 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915701 4.113237 6.383479 2.806029 5.017981 15 C 1.748712 4.142424 7.825693 3.020002 4.295946 16 C 5.219834 1.351878 3.588121 3.733421 3.453940 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244775 9.960812 4.387880 5.635763 19 C 6.524280 2.333409 2.342486 4.863221 4.495267 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769014 6.059548 4.199096 1.341949 22 C 1.711967 5.994784 10.134954 5.131822 5.853414 23 C 7.483953 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620265 11.117790 5.178963 6.584046 25 C 7.067918 5.335862 6.576415 4.017950 2.086813 26 C 4.704571 8.709311 12.421251 6.546689 7.714074 27 C 4.969548 8.043537 11.056051 4.891144 6.654278 28 C 6.078417 9.981984 13.523435 7.465413 8.727624 29 C 6.287437 9.404814 12.275953 6.059372 7.803119 30 C 6.763992 10.300036 13.462798 7.260769 8.772193 31 C 8.189152 11.689400 14.721555 8.484709 10.007330 32 H 2.771180 2.347685 6.058261 3.301317 4.101745 33 H 3.279887 3.887673 7.436093 2.584890 2.072613 34 H 3.390625 2.298056 6.352009 3.351413 2.058506 35 H 4.375478 4.965120 6.944564 2.514221 5.178661 36 H 4.786861 3.932785 5.450976 3.088260 5.164518 37 H 3.825538 4.624329 7.066257 3.836856 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927124 2.570883 2.606848 5.836095 5.194243 41 H 8.345640 5.192454 2.595332 4.753419 5.457019 42 H 5.849644 3.386116 6.079304 4.871493 2.131499 43 H 2.447903 6.803966 11.093738 6.175777 6.676123 44 H 8.004255 6.338986 7.069734 4.613561 3.127904 45 H 4.436944 8.684160 12.658766 7.045650 7.964591 46 H 4.894648 7.421924 10.131580 3.959401 5.995282 47 H 6.780631 10.840874 14.517545 8.505545 9.636059 48 H 7.110596 9.882559 12.395955 6.213079 8.106472 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653114 12.650039 0.000000 10 C 3.219777 2.971847 4.484028 10.357994 0.000000 11 C 2.491774 4.450185 5.925835 10.037606 1.560251 12 C 3.560742 2.423776 3.604928 10.391012 1.545683 13 C 4.661746 3.413567 4.376844 11.802350 1.533383 14 C 3.018268 5.374887 7.004327 10.083409 2.548246 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512581 4.289724 4.634790 12.902588 2.575382 17 C 5.488473 3.707327 4.706398 12.196287 2.545598 18 C 1.375811 5.973003 7.738648 6.862019 4.427778 19 C 6.842750 5.211847 5.178299 14.200114 3.864622 20 C 6.823625 4.730797 5.240666 13.550676 3.840644 21 C 6.036067 2.196824 1.321908 12.239237 3.590376 22 C 2.313000 6.458716 7.928461 7.772941 4.804339 23 C 7.386167 5.372004 5.440590 14.472751 4.330026 24 C 2.450739 6.681801 8.582103 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694467 4.115733 26 C 3.739548 7.862332 9.654522 4.830679 6.823008 27 C 2.824422 6.477704 8.557709 4.833367 5.586904 28 C 4.872927 8.715755 10.576157 3.508789 7.918827 29 C 4.208940 7.485340 9.581592 3.511291 6.877987 30 C 5.066115 8.551868 10.547447 2.591305 7.948107 31 C 6.461059 9.681154 11.682607 1.162248 9.264824 32 H 3.327528 4.963802 6.079066 10.931091 2.143289 33 H 2.940051 2.725271 4.166197 9.409591 2.157530 34 H 4.034934 3.299853 3.917332 11.068471 2.192961 35 H 2.782155 5.277337 7.149377 9.292577 2.821639 36 H 4.055076 5.497629 6.954238 11.043922 2.762720 37 H 3.255054 6.380697 7.965400 10.132145 3.498323 38 H 3.769591 1.929056 4.057149 9.677403 1.932008 39 H 5.258207 3.564526 4.956431 11.492165 2.703829 40 H 7.575517 6.043431 5.725221 15.040092 4.727884 41 H 7.566497 5.313063 5.835529 13.962471 4.710959 42 H 6.385517 3.225927 2.150441 12.848338 3.997228 43 H 3.356522 7.315581 8.669448 7.745190 5.823516 44 H 7.091492 2.102306 2.148093 11.856026 4.950859 45 H 4.102934 8.278336 9.914179 5.632489 7.118259 46 H 2.440843 5.731296 7.891478 5.654988 4.800019 47 H 5.840501 9.667180 11.452979 3.488472 8.900271 48 H 4.838907 7.619896 9.775683 3.493138 7.203173 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072685 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483824 17 C 3.561995 3.640717 1.396149 3.620049 4.910187 18 C 3.670693 4.427414 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852050 5.820566 20 C 4.736071 4.805316 2.440510 4.677357 6.162065 21 C 4.891698 2.531991 3.598990 6.106009 5.423364 22 C 3.911302 4.563771 6.183127 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183712 6.521457 24 C 4.933953 5.543762 7.031996 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164373 6.685283 8.328183 6.595603 4.727014 27 C 5.209638 5.785347 7.039572 5.365064 4.114401 28 C 7.353953 7.809146 9.428938 7.668557 5.973145 29 C 6.571074 7.051325 8.307917 6.635113 5.499453 30 C 7.534305 7.974353 9.425679 7.691133 6.301629 31 C 8.908447 9.295366 10.723862 8.996560 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573194 34 H 2.759437 1.090117 2.832219 4.230136 3.107020 35 H 2.161937 4.171016 3.544625 1.090888 2.736749 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934116 40 H 5.150160 5.083099 3.426089 5.633023 6.461773 41 H 5.619021 5.714861 3.426162 5.380440 7.020255 42 H 5.078943 2.872484 3.903500 6.380758 5.604762 43 H 4.946234 5.441172 7.184538 5.796170 3.496981 44 H 6.482102 4.455649 5.010260 7.272323 6.979277 45 H 6.352378 6.867437 8.598846 6.902557 4.858209 46 H 4.552326 5.179574 6.189205 4.603483 3.702333 47 H 8.295286 8.715262 10.415149 8.644067 6.871673 48 H 7.033794 7.480614 8.555434 6.964843 6.130234 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808522 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142818 2.423865 0.000000 21 C 3.720218 4.288949 6.806566 4.478974 4.968641 22 C 6.648112 7.285492 1.372740 7.999754 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786315 1.469629 9.254917 9.154902 25 C 4.861515 4.328649 7.237749 5.529103 5.053337 26 C 9.117627 9.145223 2.510048 10.482713 10.510233 27 C 8.097910 7.561335 2.478921 9.399748 8.933393 28 C 10.310577 10.136683 3.778513 11.668282 11.514814 29 C 9.417323 8.728024 3.758380 10.701997 10.089632 30 C 10.450989 9.955821 4.270741 11.773991 11.330042 31 C 11.795444 11.172360 5.699778 13.103939 12.536797 32 H 2.737326 3.840782 4.307101 3.963155 4.805917 33 H 4.134278 4.488499 3.602849 5.466097 5.744433 34 H 2.891723 4.130452 4.755229 4.170795 5.125251 35 H 4.566248 3.837877 4.079911 5.586690 4.992763 36 H 3.377544 2.988431 5.339508 4.157670 3.834865 37 H 4.549277 4.619434 4.296255 5.509133 5.565852 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598170 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644270 4.777223 7.078298 4.330010 5.335726 43 H 7.566086 8.324837 2.218450 8.906872 9.576065 44 H 5.749551 4.879501 7.945259 6.311825 5.509611 45 H 9.243684 9.539408 2.743477 10.610974 10.878286 46 H 7.330814 6.597795 2.663345 8.588019 7.958765 47 H 11.244289 11.168500 4.655468 12.610674 12.545283 48 H 9.755246 8.808421 4.626447 10.985224 10.136963 21 22 23 24 25 21 C 0.000000 22 C 6.859679 0.000000 23 C 5.029960 8.838849 0.000000 24 C 7.794541 2.538645 9.791053 0.000000 25 C 2.086570 7.653001 5.590019 7.924485 0.000000 26 C 8.852657 3.030028 11.093492 1.402126 9.055874 27 C 7.936017 3.772585 9.744808 1.401826 7.709415 28 C 9.884017 4.412454 12.195323 2.423649 9.872933 29 C 9.069307 4.954923 10.977502 2.423791 8.649436 30 C 9.987142 5.218166 12.148550 2.801345 9.692497 31 C 11.210930 6.623672 13.417953 4.230402 10.765320 32 H 4.929355 4.213961 4.829997 5.685374 6.023659 33 H 3.208295 3.810976 6.127739 4.619759 3.868348 34 H 2.646651 4.575544 5.115137 6.014865 4.133100 35 H 6.382242 4.856900 5.738617 4.878538 6.504966 36 H 6.127431 5.779511 4.325402 6.384900 6.556326 37 H 6.989402 4.637621 5.936474 5.353091 7.577071 38 H 3.679609 5.651649 5.129468 5.596204 3.147044 39 H 4.684174 7.266561 3.374083 7.406543 4.284263 40 H 4.983926 8.500550 2.161516 9.970625 6.271236 41 H 5.760228 9.423685 2.143443 9.829090 5.527623 42 H 1.081255 6.924638 5.119663 8.182873 3.146343 43 H 7.595605 1.080581 9.809718 2.947930 8.457571 44 H 3.131922 8.474924 6.178974 8.491064 1.081304 45 H 9.020382 2.734649 11.339601 2.163448 9.450658 46 H 7.315570 4.032617 8.835641 2.144818 6.981905 47 H 10.746675 5.075066 13.187788 3.407519 10.795604 48 H 9.384196 5.896526 11.128775 3.407726 8.735304 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806532 6.133308 8.072620 7.511676 8.386584 33 H 5.709794 4.911544 6.804989 6.148337 6.998991 34 H 7.048191 6.464142 8.264050 7.770536 8.588511 35 H 6.211544 4.667547 7.149897 5.852187 7.001061 36 H 7.676278 6.349156 8.732403 7.586830 8.698700 37 H 6.506675 5.546922 7.603051 6.796120 7.734586 38 H 6.924828 5.236871 7.774040 6.310369 7.511397 39 H 8.794846 7.002188 9.678301 8.076344 9.363715 40 H 11.139588 10.224108 12.374205 11.553798 12.569801 41 H 11.209324 9.477700 12.141180 10.556054 11.849044 42 H 9.172771 8.486655 10.285312 9.676574 10.519788 43 H 2.924136 4.318462 4.259328 5.319250 5.300015 44 H 9.621342 8.125467 10.326282 8.943039 10.019321 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398920 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314891 3.267284 0.000000 34 H 9.949095 2.606437 1.780764 0.000000 35 H 8.242558 3.058884 4.237520 4.730085 0.000000 36 H 9.976727 2.501384 4.709217 4.529978 1.776824 37 H 9.043368 2.479274 4.850793 4.872645 1.774743 38 H 8.676864 4.031684 2.579977 3.457966 3.467101 39 H 10.511515 4.295908 4.523060 4.587543 3.519183 40 H 13.926519 4.492675 6.144101 4.649958 6.461705 41 H 12.992834 5.783568 6.598873 6.127115 5.550925 42 H 11.790338 4.886863 3.595792 2.547121 6.814283 43 H 6.634984 5.148146 4.651365 5.356390 5.914035 44 H 10.994501 6.956056 4.761086 5.185180 7.101981 45 H 4.581164 6.839928 5.913929 7.067302 6.678343 46 H 4.599324 5.561079 4.423975 5.957785 3.807847 47 H 2.672071 8.952572 7.694264 9.104424 8.170270 48 H 2.674057 8.040054 6.640297 8.296614 6.069043 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968822 6.162079 6.053185 4.949699 0.000000 41 H 4.497179 6.266445 4.782465 2.502806 4.297323 42 H 6.391007 7.161934 4.508360 5.347398 4.613569 43 H 6.816736 5.600449 6.645073 8.327409 9.339362 44 H 7.239611 8.323977 3.672051 4.670917 7.088255 45 H 7.989362 6.720024 7.451844 9.301082 11.178770 46 H 5.514471 4.932012 4.326705 5.982548 9.464894 47 H 9.719759 8.517998 8.804453 10.736531 13.278720 48 H 7.830877 7.208540 6.397939 8.050629 11.895026 41 42 43 44 45 41 H 0.000000 42 H 6.216470 0.000000 43 H 10.468836 7.588599 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648707 9.217554 2.264319 10.098815 0.000000 46 H 8.457004 7.930451 4.785614 7.373298 4.294283 47 H 13.193131 11.100852 4.711447 11.255889 2.455790 48 H 10.499097 10.081509 6.340751 8.908994 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981327615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2835 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3541 3004. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000193 -0.000001375 -0.000000998 2 9 0.000000139 -0.000001161 -0.000000323 3 9 -0.000000031 0.000000361 -0.000000120 4 8 -0.000000067 0.000000556 0.000000185 5 7 -0.000000094 -0.000000639 0.000001397 6 7 0.000000101 -0.000000000 -0.000000560 7 7 -0.000000181 0.000000178 0.000001571 8 7 -0.000000049 -0.000000615 0.000002192 9 7 -0.000000180 0.000001386 0.000000084 10 6 0.000000058 -0.000000076 0.000000085 11 6 0.000000070 -0.000000122 -0.000000732 12 6 0.000000050 -0.000000660 0.000000543 13 6 -0.000000005 0.000000095 -0.000000130 14 6 0.000000099 0.000000405 -0.000001302 15 6 0.000000151 -0.000000504 -0.000000676 16 6 0.000000002 -0.000000533 -0.000000070 17 6 -0.000000105 0.000000765 0.000000090 18 6 0.000000051 -0.000000457 -0.000000663 19 6 0.000000070 -0.000000407 -0.000000234 20 6 -0.000000178 0.000000843 0.000000111 21 6 -0.000000074 -0.000000897 0.000001642 22 6 0.000000248 -0.000001172 -0.000000786 23 6 0.000000049 0.000000300 -0.000000135 24 6 0.000000071 -0.000000054 -0.000000491 25 6 -0.000000390 0.000000134 0.000002312 26 6 0.000000186 -0.000000363 -0.000000606 27 6 -0.000000022 0.000000694 -0.000000329 28 6 -0.000000006 -0.000000018 -0.000000463 29 6 -0.000000026 0.000001017 -0.000000035 30 6 -0.000000044 0.000000714 -0.000000237 31 6 -0.000000204 0.000001055 -0.000000018 32 1 0.000000202 -0.000000646 -0.000000949 33 1 0.000000010 -0.000000638 0.000000645 34 1 0.000000058 -0.000001185 0.000000383 35 1 0.000000018 0.000000918 -0.000001087 36 1 0.000000062 0.000000642 -0.000001297 37 1 0.000000149 0.000000310 -0.000001820 38 1 -0.000000170 0.000000694 0.000000795 39 1 -0.000000130 0.000001208 0.000000246 40 1 0.000000142 -0.000000877 -0.000000353 41 1 -0.000000167 0.000001392 0.000000183 42 1 -0.000000009 -0.000001428 0.000001501 43 1 0.000000282 -0.000001567 -0.000000858 44 1 -0.000000317 0.000000432 0.000002660 45 1 0.000000181 -0.000000937 -0.000000736 46 1 -0.000000068 0.000000918 -0.000000190 47 1 0.000000074 -0.000000278 -0.000000496 48 1 -0.000000197 0.000001589 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002660 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000036 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= -1.05D-11 DEPred=-2.22D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00119 0.00224 0.00284 0.00361 0.00552 Eigenvalues --- 0.00618 0.00968 0.01222 0.01463 0.01513 Eigenvalues --- 0.01805 0.01906 0.02012 0.02066 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02184 Eigenvalues --- 0.02200 0.02208 0.02212 0.02239 0.02249 Eigenvalues --- 0.02262 0.02275 0.02280 0.02303 0.02461 Eigenvalues --- 0.02490 0.02520 0.02689 0.02897 0.03928 Eigenvalues --- 0.04875 0.04947 0.05409 0.05559 0.05633 Eigenvalues --- 0.05710 0.05865 0.06096 0.06565 0.06618 Eigenvalues --- 0.07002 0.08262 0.08388 0.09320 0.12595 Eigenvalues --- 0.14701 0.15119 0.15362 0.15984 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16014 Eigenvalues --- 0.16068 0.16087 0.16207 0.17076 0.17159 Eigenvalues --- 0.17877 0.18991 0.20495 0.22059 0.22292 Eigenvalues --- 0.22716 0.23147 0.23256 0.23957 0.24178 Eigenvalues --- 0.24471 0.24705 0.24927 0.25032 0.25073 Eigenvalues --- 0.25237 0.25691 0.25875 0.26803 0.27129 Eigenvalues --- 0.28186 0.28868 0.29692 0.31022 0.31676 Eigenvalues --- 0.32436 0.33190 0.33707 0.34458 0.34513 Eigenvalues --- 0.34529 0.34587 0.34785 0.35249 0.35392 Eigenvalues --- 0.35403 0.35444 0.35473 0.35538 0.35552 Eigenvalues --- 0.35619 0.35630 0.35823 0.35977 0.36084 Eigenvalues --- 0.36242 0.41338 0.41993 0.42504 0.43030 Eigenvalues --- 0.43086 0.44897 0.45145 0.45702 0.46423 Eigenvalues --- 0.46760 0.47006 0.47630 0.47680 0.47788 Eigenvalues --- 0.48865 0.49418 0.49712 0.50708 0.52538 Eigenvalues --- 0.53712 0.54434 0.56021 0.57007 0.61531 Eigenvalues --- 0.64189 0.68270 1.26714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.06695441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19182039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 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A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 -0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 0.00000 0.00000 -0.99422 D11 1.08933 0.00000 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1.14298 D48 -3.08548 0.00000 0.00000 -0.00000 -0.00000 -3.08548 D49 0.06268 -0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 -0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 -0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 0.00000 0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 0.00000 0.00000 0.00000 1.12464 D55 -0.97655 -0.00000 0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 -0.00000 0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 0.00000 0.00000 0.00000 0.00000 -1.06628 D58 3.11571 0.00000 0.00000 0.00000 0.00000 3.11571 D59 1.02455 0.00000 0.00000 0.00000 0.00000 1.02455 D60 -3.11777 -0.00000 0.00000 0.00000 0.00000 -3.11777 D61 1.06422 0.00000 0.00000 0.00000 0.00000 1.06422 D62 -1.02694 0.00000 0.00000 0.00000 0.00000 -1.02694 D63 1.93052 -0.00000 0.00000 -0.00000 -0.00000 1.93051 D64 -1.23582 -0.00000 0.00000 0.00000 0.00000 -1.23582 D65 -2.17802 -0.00000 0.00000 -0.00000 -0.00000 -2.17802 D66 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0.00000 0.00000 0.00000 -0.00861 D85 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13455 0.00000 0.00000 -0.00001 -0.00001 -3.13456 D87 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D88 0.00160 -0.00000 0.00000 -0.00001 -0.00001 0.00160 D89 -3.03791 -0.00000 0.00000 -0.00008 -0.00008 -3.03800 D90 0.10445 -0.00000 0.00000 -0.00008 -0.00008 0.10437 D91 0.10932 -0.00000 0.00000 -0.00009 -0.00009 0.10923 D92 -3.03150 -0.00000 0.00000 -0.00009 -0.00009 -3.03159 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 0.00000 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0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.974284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721259 2.571816 2 9 0 -3.563304 -1.081512 1.750255 3 9 0 -7.003148 -1.086606 -1.416459 4 8 0 -0.861110 0.263016 -1.266419 5 7 0 -2.108790 2.032586 0.713276 6 7 0 1.543380 -1.030782 0.240096 7 7 0 -1.804678 2.730435 -0.400522 8 7 0 -3.487966 3.731865 0.714517 9 7 0 8.626444 0.976606 -1.667282 10 6 0 -1.548772 -0.219160 -0.143084 11 6 0 -0.888389 -1.573943 0.260452 12 6 0 -1.411875 0.799737 1.011145 13 6 0 -3.027572 -0.455753 -0.472383 14 6 0 -0.801921 -2.522861 -0.936008 15 6 0 0.473208 -1.397047 0.874658 16 6 0 -3.961895 -0.872441 0.475505 17 6 0 -3.506025 -0.265224 -1.770078 18 6 0 2.642916 -0.977245 1.065330 19 6 0 -5.298927 -1.091089 0.190666 20 6 0 -4.839359 -0.472330 -2.107389 21 6 0 -3.115103 2.640400 1.360364 22 6 0 2.394472 -1.319070 2.371410 23 6 0 -5.715843 -0.882082 -1.115286 24 6 0 3.936045 -0.568144 0.499411 25 6 0 -2.661447 3.737622 -0.355467 26 6 0 5.118837 -0.609019 1.251269 27 6 0 3.995113 -0.122749 -0.828464 28 6 0 6.325087 -0.212438 0.699473 29 6 0 5.196992 0.275456 -1.390859 30 6 0 6.371536 0.234047 -0.628601 31 6 0 7.614824 0.643482 -1.202016 32 1 0 -1.536542 -2.017193 1.023370 33 1 0 -0.351217 1.024846 1.150457 34 1 0 -1.821699 0.405568 1.941215 35 1 0 -0.139624 -2.106760 -1.696441 36 1 0 -1.790439 -2.680086 -1.375179 37 1 0 -0.406719 -3.491406 -0.618883 38 1 0 -1.041926 1.220493 -1.327634 39 1 0 -2.795741 0.047136 -2.527376 40 1 0 -5.987951 -1.412738 0.962336 41 1 0 -5.199579 -0.321573 -3.118695 42 1 0 -3.531524 2.262174 2.283755 43 1 0 3.077076 -1.351404 3.208466 44 1 0 -2.680762 4.500108 -1.121928 45 1 0 5.103964 -0.961114 2.277626 46 1 0 3.079669 -0.093631 -1.408914 47 1 0 7.235618 -0.248626 1.288026 48 1 0 5.233731 0.620522 -2.418753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608802 4.267310 6.290360 0.000000 5 N 5.067104 3.590062 6.182222 2.933816 0.000000 6 N 2.560281 5.325540 8.705770 3.118505 4.790247 7 N 5.927954 4.716943 6.528861 2.779975 1.349082 8 N 7.147252 4.924127 6.333658 4.780940 2.188533 9 N 9.349039 12.825965 15.767179 9.522793 11.046601 10 C 3.857078 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101156 6.359230 2.388827 3.834250 12 C 3.665048 2.951954 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905473 14 C 3.915701 4.113239 6.383485 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295944 16 C 5.219830 1.351878 3.588121 3.733421 3.453942 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387881 5.635755 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947522 3.769023 6.059556 4.199099 1.341949 22 C 1.711967 5.994778 10.134952 5.131823 5.853407 23 C 7.483951 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620262 11.117792 5.178964 6.584038 25 C 7.067916 5.335866 6.576417 4.017952 2.086814 26 C 4.704571 8.709294 12.421247 6.546675 7.714020 27 C 4.969550 8.043549 11.056062 4.891167 6.654326 28 C 6.078417 9.981970 13.523432 7.465401 8.727577 29 C 6.287439 9.404826 12.275964 6.059392 7.803162 30 C 6.763993 10.300034 13.462802 7.260773 8.772189 31 C 8.189154 11.689399 14.721559 8.484713 10.007328 32 H 2.771178 2.347685 6.058262 3.301317 4.101747 33 H 3.279884 3.887674 7.436093 2.584892 2.072613 34 H 3.390622 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965121 6.944571 2.514219 5.178661 36 H 4.786861 3.932788 5.450984 3.088257 5.164519 37 H 3.825539 4.624330 7.066262 3.836855 5.931793 38 H 5.200375 4.596735 6.392712 0.976322 2.441927 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753418 5.457018 42 H 5.849637 3.386129 6.079317 4.871497 2.131499 43 H 2.447902 6.803960 11.093735 6.175779 6.676119 44 H 8.004253 6.338990 7.069734 4.613562 3.127905 45 H 4.436945 8.684133 12.658759 7.045627 7.964499 46 H 4.894650 7.421951 10.131597 3.959449 5.995381 47 H 6.780631 10.840852 14.517538 8.505525 9.635985 48 H 7.110598 9.882579 12.395970 6.213112 8.106549 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653118 12.650033 0.000000 10 C 3.219777 2.971847 4.484032 10.357995 0.000000 11 C 2.491774 4.450185 5.925839 10.037605 1.560251 12 C 3.560737 2.423776 3.604929 10.391011 1.545683 13 C 4.661747 3.413565 4.376852 11.802353 1.533383 14 C 3.018270 5.374886 7.004332 10.083407 2.548246 15 C 1.296953 4.883745 6.482459 8.864026 2.551788 16 C 5.512581 4.289723 4.634799 12.902589 2.575382 17 C 5.488477 3.707323 4.706406 12.196292 2.545599 18 C 1.375811 5.972999 7.738637 6.862019 4.427777 19 C 6.842751 5.211844 5.178308 14.200116 3.864622 20 C 6.823629 4.730792 5.240674 13.550682 3.840644 21 C 6.036062 2.196824 1.321908 12.239231 3.590380 22 C 2.313000 6.458712 7.928449 7.772944 4.804337 23 C 7.386169 5.372000 5.440599 14.472755 4.330026 24 C 2.450739 6.681797 8.582091 5.392648 5.533336 25 C 6.385370 1.323068 1.352047 11.694467 4.115735 26 C 3.739552 7.862279 9.654451 4.830679 6.822992 27 C 2.824418 6.477760 8.557763 4.833366 5.586922 28 C 4.872929 8.715709 10.576094 3.508789 7.918814 29 C 4.208937 7.485391 9.581642 3.511291 6.878003 30 C 5.066115 8.551869 10.547439 2.591305 7.948107 31 C 6.461059 9.681157 11.682600 1.162248 9.264825 32 H 3.327528 4.963803 6.079071 10.931090 2.143289 33 H 2.940045 2.725274 4.166195 9.409590 2.157530 34 H 4.034930 3.299853 3.917332 11.068470 2.192961 35 H 2.782158 5.277336 7.149381 9.292575 2.821640 36 H 4.055079 5.497627 6.954246 11.043920 2.762719 37 H 3.255058 6.380696 7.965405 10.132143 3.498323 38 H 3.769592 1.929056 4.057151 9.677408 1.932007 39 H 5.258211 3.564521 4.956437 11.492172 2.703829 40 H 7.575518 6.043429 5.725231 15.040093 4.727884 41 H 7.566502 5.313057 5.835537 13.962478 4.710960 42 H 6.385511 3.225927 2.150441 12.848330 3.997233 43 H 3.356522 7.315581 8.669439 7.745195 5.823516 44 H 7.091489 2.102306 2.148093 11.856027 4.950861 45 H 4.102943 8.278246 9.914062 5.632488 7.118233 46 H 2.440834 5.731410 7.891591 5.654987 4.800057 47 H 5.840505 9.667107 11.452880 3.488472 8.900250 48 H 4.838902 7.619986 9.775777 3.493138 7.203199 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483824 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670694 4.427407 5.898386 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820566 20 C 4.736073 4.805315 2.440510 4.677362 6.162067 21 C 4.891702 2.531991 3.598998 6.106014 5.423363 22 C 3.911301 4.563764 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543755 7.031996 5.322562 3.580382 25 C 5.633455 3.472784 4.210951 6.556563 6.140366 26 C 6.164378 6.685241 8.328172 6.595631 4.727018 27 C 5.209635 5.785383 7.039587 5.365038 4.114398 28 C 7.353957 7.809112 9.428928 7.668579 5.973147 29 C 6.571070 7.051355 8.307931 6.635090 5.499452 30 C 7.534306 7.974351 9.425681 7.691133 6.301630 31 C 8.908447 9.295364 10.723865 8.996559 7.712264 32 H 1.094813 2.819714 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230137 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736750 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718690 38 H 3.217835 2.404950 2.735698 3.771429 3.741288 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461773 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078948 2.872485 3.903510 6.380766 5.604760 43 H 4.946233 5.441168 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979278 45 H 6.352389 6.867367 8.598827 6.902606 4.858216 46 H 4.552317 5.179649 6.189234 4.603427 3.702328 47 H 8.295291 8.715209 10.415133 8.644102 6.871676 48 H 7.033788 7.480668 8.555457 6.964803 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720227 4.288956 6.806555 4.478983 4.968648 22 C 6.648108 7.285491 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154906 25 C 4.861519 4.328651 7.237742 5.529106 5.053339 26 C 9.117615 9.145217 2.510049 10.482703 10.510230 27 C 8.097923 7.561350 2.478922 9.399759 8.933406 28 C 10.310567 10.136678 3.778514 11.668274 11.514811 29 C 9.417335 8.728038 3.758380 10.702008 10.089645 30 C 10.450989 9.955826 4.270742 11.773992 11.330047 31 C 11.795446 11.172365 5.699779 13.103940 12.536802 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602840 5.466096 5.744433 34 H 2.891722 4.130450 4.755222 4.170793 5.125249 35 H 4.566252 3.837882 4.079915 5.586696 4.992770 36 H 3.377549 2.988435 5.339512 4.157676 3.834871 37 H 4.549279 4.619437 4.296261 5.509137 5.565857 38 H 4.019690 2.911167 4.912677 5.076485 4.230149 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644283 4.777233 7.078284 4.330024 5.335737 43 H 7.566082 8.324837 2.218450 8.906868 9.576065 44 H 5.749554 4.879502 7.945253 6.311827 5.509611 45 H 9.243664 9.539397 2.743479 10.610958 10.878278 46 H 7.330840 6.597822 2.663345 8.588041 7.958787 47 H 11.244271 11.168490 4.655468 12.610660 12.545276 48 H 9.755266 8.808442 4.626447 10.985242 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859667 0.000000 23 C 5.029968 8.838847 0.000000 24 C 7.794529 2.538646 9.791054 0.000000 25 C 2.086571 7.652994 5.590021 7.924477 0.000000 26 C 8.852592 3.030026 11.093486 1.402127 9.055811 27 C 7.936065 3.772589 9.744820 1.401826 7.709473 28 C 9.883959 4.412454 12.195318 2.423649 9.872875 29 C 9.069350 4.954927 10.977514 2.423792 8.649491 30 C 9.987134 5.218169 12.148553 2.801346 9.692493 31 C 11.210923 6.623675 13.417957 4.230403 10.765319 32 H 4.929360 4.213959 4.829998 5.685374 6.023662 33 H 3.208292 3.810968 6.127738 4.619751 3.868348 34 H 2.646650 4.575537 5.115135 6.014859 4.133100 35 H 6.382246 4.856903 5.738624 4.878542 6.504968 36 H 6.127438 5.779513 4.325409 6.384904 6.556329 37 H 6.989407 4.637625 5.936479 5.353096 7.577073 38 H 3.679610 5.651649 5.129465 5.596205 3.147046 39 H 4.684179 7.266563 3.374083 7.406548 4.284264 40 H 4.983935 8.500545 2.161516 9.970623 6.271239 41 H 5.760234 9.423686 2.143443 9.829095 5.527623 42 H 1.081255 6.924624 5.119676 8.182858 3.146343 43 H 7.595594 1.080581 9.809715 2.947932 8.457568 44 H 3.131922 8.474918 6.178975 8.491057 1.081304 45 H 9.020273 2.734644 11.339591 2.163449 9.450551 46 H 7.315670 4.032623 8.835661 2.144818 6.982025 47 H 10.746586 5.075063 13.187779 3.407519 10.795514 48 H 9.384277 5.896531 11.128792 3.407726 8.735404 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133303 8.072624 7.511672 8.386584 33 H 5.709744 4.911587 6.804947 6.148373 6.998988 34 H 7.048152 6.464173 8.264017 7.770564 8.588508 35 H 6.211572 4.667518 7.149920 5.852162 7.001061 36 H 7.676304 6.349132 8.732424 7.586808 8.698700 37 H 6.506719 5.546882 7.603086 6.796085 7.734587 38 H 6.924800 5.236911 7.774017 6.310403 7.511401 39 H 8.794842 7.002204 9.678298 8.076360 9.363721 40 H 11.139577 10.224118 12.374196 11.553808 12.569801 41 H 11.209323 9.477713 12.141180 10.556067 11.849050 42 H 9.172705 8.486697 10.285253 9.676612 10.519778 43 H 2.924131 4.318470 4.259327 5.319258 5.300020 44 H 9.621277 8.125529 10.326224 8.943099 10.019319 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314889 3.267284 0.000000 34 H 9.949094 2.606439 1.780764 0.000000 35 H 8.242557 3.058884 4.237518 4.730085 0.000000 36 H 9.976726 2.501385 4.709216 4.529978 1.776824 37 H 9.043368 2.479274 4.850792 4.872646 1.774743 38 H 8.676868 4.031684 2.579979 3.457966 3.467099 39 H 10.511521 4.295908 4.523059 4.587541 3.519188 40 H 13.926520 4.492676 6.144101 4.649957 6.461710 41 H 12.992841 5.783569 6.598872 6.127112 5.550932 42 H 11.790328 4.886871 3.595789 2.547121 6.814289 43 H 6.634989 5.148144 4.651361 5.356385 5.914036 44 H 10.994502 6.956058 4.761087 5.185180 7.101982 45 H 4.581163 6.839940 5.913844 7.067234 6.678392 46 H 4.599323 5.561070 4.424065 5.957850 3.807782 47 H 2.672071 8.952578 7.694201 9.104373 8.170305 48 H 2.674057 8.040046 6.640360 8.296663 6.068998 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126648 4.676649 2.427347 0.000000 40 H 4.968828 6.162083 6.053183 4.949699 0.000000 41 H 4.497185 6.266451 4.782462 2.502806 4.297323 42 H 6.391018 7.161941 4.508362 5.347406 4.613584 43 H 6.816736 5.600450 6.645076 8.327411 9.339356 44 H 7.239613 8.323978 3.672053 4.670917 7.088257 45 H 7.989408 6.720102 7.451797 9.301073 11.178754 46 H 5.514421 4.931929 4.326786 5.982576 9.464914 47 H 9.719792 8.518054 8.804415 10.736523 13.278705 48 H 7.830837 7.208478 6.397998 8.050652 11.895043 41 42 43 44 45 41 H 0.000000 42 H 6.216481 0.000000 43 H 10.468836 7.588585 0.000000 44 H 5.794836 4.163030 9.281443 0.000000 45 H 11.648704 9.217444 2.264303 10.098706 0.000000 46 H 8.457024 7.930542 4.785624 7.373423 4.294284 47 H 13.193128 11.100763 4.711441 11.255795 2.455788 48 H 10.499115 10.081582 6.340761 8.909104 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978682451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3506 813. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000001345 -0.000000898 2 9 0.000000184 -0.000001161 -0.000000353 3 9 -0.000000012 0.000000361 -0.000000120 4 8 -0.000000130 0.000000662 0.000000215 5 7 -0.000000108 -0.000000522 0.000001265 6 7 0.000000120 -0.000000093 -0.000000663 7 7 -0.000000052 0.000000070 0.000001547 8 7 -0.000000212 -0.000000635 0.000002300 9 7 -0.000000108 0.000001411 0.000000048 10 6 0.000000025 0.000000008 0.000000024 11 6 0.000000125 -0.000000288 -0.000000737 12 6 -0.000000009 -0.000000619 0.000000574 13 6 -0.000000011 0.000000075 0.000000041 14 6 0.000000064 0.000000470 -0.000001264 15 6 0.000000082 -0.000000388 -0.000000701 16 6 0.000000070 -0.000000490 -0.000000207 17 6 -0.000000105 0.000000745 0.000000104 18 6 0.000000087 -0.000000401 -0.000000635 19 6 0.000000108 -0.000000408 -0.000000210 20 6 -0.000000084 0.000000862 0.000000087 21 6 -0.000000116 -0.000000828 0.000001690 22 6 0.000000216 -0.000001160 -0.000000798 23 6 -0.000000065 0.000000266 -0.000000107 24 6 0.000000042 -0.000000049 -0.000000508 25 6 -0.000000274 -0.000000022 0.000002353 26 6 0.000000089 -0.000000419 -0.000000550 27 6 -0.000000074 0.000000669 -0.000000225 28 6 0.000000109 -0.000000043 -0.000000418 29 6 -0.000000148 0.000001080 -0.000000131 30 6 -0.000000033 0.000000697 -0.000000184 31 6 -0.000000144 0.000001066 -0.000000029 32 1 0.000000145 -0.000000659 -0.000000965 33 1 -0.000000022 -0.000000643 0.000000618 34 1 0.000000095 -0.000001160 0.000000370 35 1 0.000000020 0.000000909 -0.000001088 36 1 0.000000070 0.000000643 -0.000001296 37 1 0.000000155 0.000000311 -0.000001813 38 1 -0.000000109 0.000000664 0.000000768 39 1 -0.000000155 0.000001196 0.000000249 40 1 0.000000128 -0.000000873 -0.000000367 41 1 -0.000000174 0.000001388 0.000000180 42 1 0.000000007 -0.000001459 0.000001472 43 1 0.000000260 -0.000001586 -0.000000874 44 1 -0.000000313 0.000000428 0.000002645 45 1 0.000000180 -0.000000976 -0.000000803 46 1 -0.000000083 0.000000942 -0.000000169 47 1 0.000000086 -0.000000301 -0.000000525 48 1 -0.000000179 0.000001610 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002645 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000031 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 DE= 1.68D-11 DEPred=-1.97D-11 R=-8.52D-01 Trust test=-8.52D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00291 0.00363 0.00549 Eigenvalues --- 0.00611 0.00970 0.01228 0.01467 0.01510 Eigenvalues --- 0.01805 0.01905 0.02014 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02175 0.02184 Eigenvalues --- 0.02199 0.02209 0.02213 0.02239 0.02249 Eigenvalues --- 0.02259 0.02274 0.02279 0.02300 0.02460 Eigenvalues --- 0.02487 0.02519 0.02691 0.02894 0.03924 Eigenvalues --- 0.04874 0.04938 0.05424 0.05558 0.05633 Eigenvalues --- 0.05710 0.05862 0.06076 0.06567 0.06594 Eigenvalues --- 0.06999 0.08237 0.08387 0.09321 0.12570 Eigenvalues --- 0.14610 0.15032 0.15355 0.15982 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16013 Eigenvalues --- 0.16072 0.16089 0.16206 0.17057 0.17160 Eigenvalues --- 0.17838 0.19000 0.20561 0.22056 0.22307 Eigenvalues --- 0.22715 0.23158 0.23253 0.23936 0.24177 Eigenvalues --- 0.24440 0.24706 0.24930 0.25030 0.25087 Eigenvalues --- 0.25236 0.25707 0.25874 0.26782 0.27136 Eigenvalues --- 0.28156 0.28862 0.29696 0.30957 0.31708 Eigenvalues --- 0.32434 0.33170 0.33736 0.34458 0.34510 Eigenvalues --- 0.34528 0.34582 0.34785 0.35269 0.35358 Eigenvalues --- 0.35403 0.35443 0.35458 0.35531 0.35554 Eigenvalues --- 0.35615 0.35630 0.35823 0.35963 0.36079 Eigenvalues --- 0.36254 0.41328 0.41991 0.42496 0.43010 Eigenvalues --- 0.43059 0.44897 0.45041 0.45700 0.46415 Eigenvalues --- 0.46763 0.47019 0.47634 0.47679 0.47779 Eigenvalues --- 0.48884 0.49384 0.49706 0.50713 0.52551 Eigenvalues --- 0.53683 0.54405 0.55927 0.56970 0.61502 Eigenvalues --- 0.64213 0.68033 1.26676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.78852127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45583929D-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 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 -0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40694 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 -0.00000 0.00000 -0.00000 -0.00000 3.10188 D9 0.00170 -0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00000 -0.00000 -0.99422 D11 1.08934 -0.00000 0.00000 -0.00000 -0.00000 1.08934 D12 -3.13122 0.00000 0.00000 -0.00000 -0.00000 -3.13123 D13 2.09611 -0.00000 0.00000 -0.00001 -0.00001 2.09610 D14 -2.10352 -0.00000 0.00000 -0.00001 -0.00001 -2.10352 D15 -0.04090 0.00000 0.00000 -0.00001 -0.00001 -0.04090 D16 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D17 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D18 -3.10160 0.00000 0.00000 0.00000 0.00000 -3.10159 D19 0.04681 0.00000 0.00000 0.00000 0.00000 0.04682 D20 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 0.00000 0.00000 0.00000 0.00000 -3.12479 D22 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 -0.00000 0.00000 0.00000 0.00000 -3.13385 D24 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D26 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D30 -0.90733 0.00000 0.00000 -0.00000 -0.00000 -0.90733 D31 1.25610 -0.00000 0.00000 -0.00000 -0.00000 1.25610 D32 -2.97754 0.00000 0.00000 -0.00000 -0.00000 -2.97754 D33 -2.97794 -0.00000 0.00000 -0.00000 -0.00000 -2.97794 D34 -0.81450 -0.00000 0.00000 -0.00000 -0.00000 -0.81451 D35 1.23503 0.00000 0.00000 -0.00000 -0.00000 1.23503 D36 1.18914 0.00000 0.00000 -0.00000 -0.00000 1.18914 D37 -2.93061 -0.00000 0.00000 -0.00000 -0.00000 -2.93061 D38 -0.88107 0.00000 0.00000 -0.00000 -0.00000 -0.88107 D39 1.17210 -0.00000 0.00000 0.00000 0.00000 1.17210 D40 -0.91222 0.00000 0.00000 0.00000 0.00000 -0.91222 D41 -3.01295 -0.00000 0.00000 0.00000 0.00000 -3.01295 D42 -3.05994 0.00000 0.00000 0.00000 0.00000 -3.05994 D43 1.13893 0.00000 0.00000 0.00000 0.00000 1.13894 D44 -0.96180 0.00000 0.00000 0.00000 0.00000 -0.96180 D45 -0.95516 -0.00000 0.00000 0.00000 0.00000 -0.95516 D46 -3.03947 -0.00000 0.00000 0.00000 0.00000 -3.03947 D47 1.14298 -0.00000 0.00000 0.00000 0.00000 1.14298 D48 -3.08548 -0.00000 0.00000 0.00000 0.00000 -3.08548 D49 0.06267 0.00000 0.00000 0.00000 0.00000 0.06268 D50 1.13784 0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.97456 -0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 0.00000 0.00000 2.17360 D54 1.12464 0.00000 0.00000 -0.00000 -0.00000 1.12464 D55 -0.97655 0.00000 0.00000 -0.00000 -0.00000 -0.97655 D56 -3.06771 0.00000 0.00000 -0.00000 -0.00000 -3.06771 D57 -1.06628 -0.00000 0.00000 0.00000 0.00000 -1.06628 D58 3.11571 -0.00000 0.00000 -0.00000 -0.00000 3.11571 D59 1.02455 -0.00000 0.00000 -0.00000 -0.00000 1.02455 D60 -3.11777 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D61 1.06422 -0.00000 0.00000 -0.00000 -0.00000 1.06422 D62 -1.02694 -0.00000 0.00000 -0.00000 -0.00000 -1.02694 D63 1.93051 0.00000 0.00000 -0.00000 -0.00000 1.93051 D64 -1.23582 0.00000 0.00000 -0.00000 -0.00000 -1.23582 D65 -2.17802 0.00000 0.00000 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3.13225 D84 -0.00861 -0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 -0.00000 0.00000 0.00001 0.00001 -3.13456 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03800 0.00000 0.00000 0.00005 0.00005 -3.03794 D90 0.10437 0.00000 0.00000 0.00005 0.00005 0.10442 D91 0.10923 0.00000 0.00000 0.00006 0.00006 0.10929 D92 -3.03159 0.00000 0.00000 0.00006 0.00006 -3.03153 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 -0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12840 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000032 0.000004 NO Predicted change in Energy=-1.211560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721241 2.571826 2 9 0 -3.563304 -1.081502 1.750259 3 9 0 -7.003144 -1.086619 -1.416460 4 8 0 -0.861108 0.263014 -1.266418 5 7 0 -2.108794 2.032590 0.713267 6 7 0 1.543381 -1.030780 0.240101 7 7 0 -1.804680 2.730437 -0.400532 8 7 0 -3.487979 3.731862 0.714494 9 7 0 8.626445 0.976605 -1.667283 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573938 0.260461 12 6 0 -1.411877 0.799745 1.011143 13 6 0 -3.027570 -0.455754 -0.472381 14 6 0 -0.801919 -2.522863 -0.935994 15 6 0 0.473208 -1.397039 0.874666 16 6 0 -3.961895 -0.872438 0.475507 17 6 0 -3.506022 -0.265233 -1.770079 18 6 0 2.642918 -0.977241 1.065334 19 6 0 -5.298925 -1.091090 0.190668 20 6 0 -4.839355 -0.472343 -2.107390 21 6 0 -3.115113 2.640402 1.360348 22 6 0 2.394474 -1.319057 2.371417 23 6 0 -5.715840 -0.882092 -1.115286 24 6 0 3.936047 -0.568145 0.499412 25 6 0 -2.661454 3.737619 -0.355485 26 6 0 5.118849 -0.609079 1.251250 27 6 0 3.995103 -0.122693 -0.828444 28 6 0 6.325100 -0.212497 0.699454 29 6 0 5.196982 0.275512 -1.390839 30 6 0 6.371537 0.234046 -0.628601 31 6 0 7.614824 0.643481 -1.202017 32 1 0 -1.536542 -2.017185 1.023381 33 1 0 -0.351219 1.024857 1.150453 34 1 0 -1.821699 0.405579 1.941215 35 1 0 -0.139622 -2.106764 -1.696429 36 1 0 -1.790437 -2.680090 -1.375164 37 1 0 -0.406717 -3.491405 -0.618865 38 1 0 -1.041924 1.220491 -1.327637 39 1 0 -2.795738 0.047124 -2.527377 40 1 0 -5.987950 -1.412736 0.962339 41 1 0 -5.199574 -0.321593 -3.118698 42 1 0 -3.531537 2.262177 2.283738 43 1 0 3.077078 -1.351382 3.208473 44 1 0 -2.680769 4.500101 -1.121949 45 1 0 5.103985 -0.961225 2.277589 46 1 0 3.079651 -0.093532 -1.408879 47 1 0 7.235639 -0.248733 1.287990 48 1 0 5.233712 0.620623 -2.418719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067104 3.590059 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705768 3.118505 4.790251 7 N 5.927953 4.716941 6.528863 2.779975 1.349082 8 N 7.147253 4.924120 6.333649 4.780938 2.188533 9 N 9.349038 12.825965 15.767176 9.522792 11.046604 10 C 3.857077 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383482 2.806028 5.017981 15 C 1.748712 4.142422 7.825693 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453940 17 C 6.246783 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244773 9.960812 4.387881 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947523 3.769015 6.059549 4.199096 1.341949 22 C 1.711967 5.994780 10.134952 5.131823 5.853411 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117791 5.178964 6.584045 25 C 7.067915 5.335862 6.576414 4.017950 2.086813 26 C 4.704571 8.709304 12.421250 6.546685 7.714056 27 C 4.969549 8.043541 11.056055 4.891153 6.654298 28 C 6.078417 9.981978 13.523434 7.465410 8.727609 29 C 6.287438 9.404818 12.275958 6.059380 7.803137 30 C 6.763992 10.300035 13.462800 7.260772 8.772194 31 C 8.189153 11.689400 14.721557 8.484712 10.007332 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279885 3.887673 7.436093 2.584890 2.072613 34 H 3.390621 2.298056 6.352008 3.351413 2.058505 35 H 4.375480 4.965120 6.944567 2.514220 5.178660 36 H 4.786862 3.932787 5.450979 3.088259 5.164518 37 H 3.825540 4.624330 7.066259 3.836856 5.931793 38 H 5.200373 4.596735 6.392714 0.976322 2.441927 39 H 6.453552 4.490114 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849639 3.386118 6.079305 4.871494 2.131499 43 H 2.447902 6.803962 11.093736 6.175778 6.676120 44 H 8.004252 6.338986 7.069732 4.613561 3.127904 45 H 4.436945 8.684149 12.658764 7.045643 7.964559 46 H 4.894648 7.421934 10.131586 3.959420 5.995320 47 H 6.780631 10.840866 14.517542 8.505539 9.636034 48 H 7.110596 9.882566 12.395961 6.213092 8.106503 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653119 12.650041 0.000000 10 C 3.219778 2.971847 4.484029 10.357995 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391012 1.545683 13 C 4.661747 3.413566 4.376845 11.802352 1.533383 14 C 3.018268 5.374886 7.004327 10.083407 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551787 16 C 5.512581 4.289723 4.634791 12.902589 2.575382 17 C 5.488475 3.707325 4.706399 12.196290 2.545599 18 C 1.375811 5.973003 7.738645 6.862019 4.427778 19 C 6.842750 5.211845 5.178299 14.200115 3.864622 20 C 6.823627 4.730795 5.240666 13.550679 3.840644 21 C 6.036067 2.196825 1.321908 12.239238 3.590377 22 C 2.313000 6.458714 7.928456 7.772942 4.804338 23 C 7.386168 5.372002 5.440590 14.472753 4.330026 24 C 2.450739 6.681802 8.582101 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694471 4.115733 26 C 3.739549 7.862315 9.654499 4.830679 6.823003 27 C 2.824421 6.477727 8.557731 4.833366 5.586911 28 C 4.872928 8.715741 10.576138 3.508789 7.918823 29 C 4.208939 7.485361 9.581614 3.511291 6.877993 30 C 5.066115 8.551871 10.547449 2.591305 7.948107 31 C 6.461059 9.681158 11.682609 1.162248 9.264825 32 H 3.327528 4.963802 6.079067 10.931090 2.143289 33 H 2.940050 2.725271 4.166197 9.409592 2.157530 34 H 4.034933 3.299853 3.917332 11.068471 2.192961 35 H 2.782155 5.277336 7.149377 9.292575 2.821639 36 H 4.055076 5.497628 6.954239 11.043920 2.762719 37 H 3.255054 6.380696 7.965401 10.132142 3.498323 38 H 3.769593 1.929056 4.057150 9.677407 1.932008 39 H 5.258209 3.564524 4.956432 11.492169 2.703829 40 H 7.575517 6.043430 5.725222 15.040093 4.727884 41 H 7.566499 5.313061 5.835529 13.962475 4.710959 42 H 6.385516 3.225927 2.150441 12.848338 3.997228 43 H 3.356522 7.315580 8.669444 7.745191 5.823516 44 H 7.091493 2.102305 2.148093 11.856031 4.950859 45 H 4.102937 8.278305 9.914139 5.632489 7.118250 46 H 2.440839 5.731340 7.891522 5.654987 4.800034 47 H 5.840502 9.667156 11.452947 3.488472 8.900264 48 H 4.838905 7.619932 9.775721 3.493138 7.203183 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483823 17 C 3.561995 3.640716 1.396149 3.620050 4.910187 18 C 3.670693 4.427412 5.898386 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852051 5.820565 20 C 4.736071 4.805316 2.440510 4.677359 6.162065 21 C 4.891699 2.531991 3.598991 6.106010 5.423364 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067112 5.086686 2.796763 5.183714 6.521457 24 C 4.933953 5.543760 7.031997 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164375 6.685269 8.328179 6.595612 4.727016 27 C 5.209637 5.785361 7.039578 5.365054 4.114400 28 C 7.353954 7.809135 9.428935 7.668564 5.973146 29 C 6.571072 7.051337 8.307923 6.635103 5.499453 30 C 7.534305 7.974353 9.425680 7.691132 6.301629 31 C 8.908447 9.295366 10.723864 8.996559 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461772 41 H 5.619022 5.714860 3.426162 5.380441 7.020256 42 H 5.078943 2.872484 3.903501 6.380759 5.604760 43 H 4.946234 5.441169 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010260 7.272323 6.979277 45 H 6.352382 6.867412 8.598839 6.902574 4.858211 46 H 4.552322 5.179602 6.189216 4.603461 3.702331 47 H 8.295288 8.715244 10.415144 8.644079 6.871674 48 H 7.033792 7.480635 8.555443 6.964827 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423864 0.000000 21 C 3.720219 4.288950 6.806563 4.478975 4.968641 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786317 1.469629 9.254917 9.154904 25 C 4.861515 4.328648 7.237748 5.529102 5.053336 26 C 9.117623 9.145221 2.510049 10.482709 10.510233 27 C 8.097915 7.561341 2.478921 9.399752 8.933399 28 C 10.310573 10.136682 3.778513 11.668279 11.514814 29 C 9.417328 8.728030 3.758380 10.702001 10.089638 30 C 10.450989 9.955824 4.270741 11.773991 11.330044 31 C 11.795445 11.172363 5.699778 13.103940 12.536800 32 H 2.737325 3.840782 4.307102 3.963154 4.805917 33 H 4.134278 4.488499 3.602846 5.466096 5.744433 34 H 2.891723 4.130452 4.755225 4.170795 5.125251 35 H 4.566249 3.837879 4.079912 5.586693 4.992766 36 H 3.377546 2.988432 5.339509 4.157672 3.834867 37 H 4.549278 4.619435 4.296256 5.509134 5.565854 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644272 4.777225 7.078294 4.330011 5.335727 43 H 7.566084 8.324836 2.218450 8.906870 9.576065 44 H 5.749551 4.879500 7.945258 6.311824 5.509609 45 H 9.243676 9.539405 2.743478 10.610968 10.878283 46 H 7.330824 6.597806 2.663345 8.588027 7.958774 47 H 11.244282 11.168497 4.655468 12.610669 12.545281 48 H 9.755253 8.808430 4.626447 10.985232 10.136971 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029960 8.838847 0.000000 24 C 7.794539 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590018 7.924485 0.000000 26 C 8.852636 3.030027 11.093490 1.402127 9.055854 27 C 7.936037 3.772587 9.744813 1.401826 7.709439 28 C 9.883999 4.412454 12.195321 2.423649 9.872916 29 C 9.069325 4.954924 10.977507 2.423791 8.649460 30 C 9.987142 5.218167 12.148552 2.801346 9.692499 31 C 11.210931 6.623673 13.417955 4.230402 10.765324 32 H 4.929356 4.213961 4.829997 5.685374 6.023659 33 H 3.208294 3.810973 6.127739 4.619757 3.868348 34 H 2.646651 4.575539 5.115137 6.014863 4.133100 35 H 6.382242 4.856901 5.738620 4.878539 6.504966 36 H 6.127433 5.779512 4.325405 6.384901 6.556326 37 H 6.989403 4.637623 5.936476 5.353091 7.577071 38 H 3.679609 5.651649 5.129467 5.596206 3.147045 39 H 4.684175 7.266562 3.374083 7.406546 4.284262 40 H 4.983927 8.500547 2.161516 9.970624 6.271235 41 H 5.760229 9.423685 2.143443 9.829092 5.527621 42 H 1.081255 6.924632 5.119664 8.182869 3.146343 43 H 7.595600 1.080581 9.809716 2.947931 8.457569 44 H 3.131922 8.474921 6.178973 8.491064 1.081304 45 H 9.020345 2.734648 11.339598 2.163448 9.450622 46 H 7.315608 4.032619 8.835649 2.144818 6.981952 47 H 10.746646 5.075065 13.187785 3.407519 10.795576 48 H 9.384229 5.896528 11.128782 3.407726 8.735345 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709777 4.911561 6.804975 6.148351 6.998991 34 H 7.048177 6.464153 8.264038 7.770547 8.588510 35 H 6.211553 4.667536 7.149904 5.852176 7.001060 36 H 7.676286 6.349146 8.732410 7.586821 8.698699 37 H 6.506690 5.546905 7.603062 6.796105 7.734585 38 H 6.924819 5.236887 7.774033 6.310383 7.511400 39 H 8.794846 7.002195 9.678301 8.076351 9.363718 40 H 11.139583 10.224112 12.374202 11.553801 12.569801 41 H 11.209324 9.477706 12.141181 10.556060 11.849047 42 H 9.172749 8.486672 10.285294 9.676591 10.519787 43 H 2.924134 4.318465 4.259328 5.319252 5.300017 44 H 9.621322 8.125493 10.326265 8.943065 10.019324 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314892 3.267285 0.000000 34 H 9.949095 2.606438 1.780764 0.000000 35 H 8.242556 3.058884 4.237518 4.730085 0.000000 36 H 9.976725 2.501384 4.709217 4.529978 1.776824 37 H 9.043366 2.479274 4.850793 4.872645 1.774743 38 H 8.676867 4.031684 2.579977 3.457966 3.467100 39 H 10.511519 4.295907 4.523059 4.587543 3.519184 40 H 13.926519 4.492674 6.144101 4.649958 6.461707 41 H 12.992838 5.783567 6.598872 6.127114 5.550928 42 H 11.790337 4.886864 3.595792 2.547121 6.814284 43 H 6.634986 5.148146 4.651363 5.356386 5.914036 44 H 10.994506 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839933 5.913900 7.067277 6.678360 46 H 4.599323 5.561076 4.424009 5.957809 3.807822 47 H 2.672071 8.952574 7.694242 9.104405 8.170282 48 H 2.674057 8.040051 6.640321 8.296632 6.069025 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126647 4.676647 2.427350 0.000000 40 H 4.968825 6.162081 6.053184 4.949699 0.000000 41 H 4.497181 6.266447 4.782464 2.502806 4.297323 42 H 6.391009 7.161935 4.508360 5.347400 4.613571 43 H 6.816736 5.600450 6.645074 8.327410 9.339358 44 H 7.239610 8.323976 3.672052 4.670916 7.088254 45 H 7.989378 6.720051 7.451828 9.301079 11.178764 46 H 5.514452 4.931980 4.326736 5.982560 9.464902 47 H 9.719770 8.518017 8.804440 10.736529 13.278714 48 H 7.830861 7.208515 6.397962 8.050638 11.895033 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468835 7.588593 0.000000 44 H 5.794835 4.163030 9.281444 0.000000 45 H 11.648706 9.217516 2.264314 10.098779 0.000000 46 H 8.457012 7.930486 4.785617 7.373346 4.294283 47 H 13.193131 11.100823 4.711445 11.255859 2.455789 48 H 10.499105 10.081538 6.340754 8.909039 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981260378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1450 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 -0.000001375 -0.000001048 2 9 0.000000108 -0.000001154 -0.000000366 3 9 -0.000000160 0.000000337 -0.000000149 4 8 -0.000000094 0.000000630 0.000000219 5 7 -0.000000219 -0.000000370 0.000001275 6 7 -0.000000103 -0.000000046 -0.000000538 7 7 -0.000000326 0.000000059 0.000001858 8 7 -0.000000314 -0.000000466 0.000002348 9 7 -0.000000234 0.000001362 0.000000109 10 6 -0.000000066 -0.000000083 0.000000131 11 6 0.000000083 -0.000000122 -0.000000689 12 6 0.000000015 -0.000000557 0.000000563 13 6 -0.000000132 0.000000067 -0.000000298 14 6 0.000000106 0.000000395 -0.000001336 15 6 0.000000287 -0.000000484 -0.000000725 16 6 0.000000193 -0.000000479 -0.000000136 17 6 0.000000032 0.000000758 0.000000307 18 6 -0.000000029 -0.000000467 -0.000000724 19 6 0.000000072 -0.000000431 -0.000000137 20 6 -0.000000111 0.000000866 0.000000064 21 6 0.000000249 -0.000001313 0.000001678 22 6 0.000000255 -0.000001188 -0.000000654 23 6 0.000000103 0.000000319 -0.000000160 24 6 0.000000168 -0.000000050 -0.000000430 25 6 -0.000000064 0.000000037 0.000002021 26 6 0.000000302 -0.000000338 -0.000000554 27 6 -0.000000035 0.000000721 -0.000000475 28 6 -0.000000053 0.000000021 -0.000000560 29 6 0.000000146 0.000001011 0.000000013 30 6 0.000000040 0.000000747 -0.000000297 31 6 -0.000000339 0.000001017 0.000000041 32 1 0.000000247 -0.000000636 -0.000000968 33 1 -0.000000028 -0.000000655 0.000000656 34 1 0.000000091 -0.000001173 0.000000339 35 1 -0.000000006 0.000000894 -0.000001065 36 1 0.000000096 0.000000646 -0.000001282 37 1 0.000000141 0.000000317 -0.000001831 38 1 -0.000000132 0.000000640 0.000000764 39 1 -0.000000187 0.000001190 0.000000271 40 1 0.000000115 -0.000000889 -0.000000339 41 1 -0.000000190 0.000001389 0.000000170 42 1 -0.000000032 -0.000001365 0.000001470 43 1 0.000000306 -0.000001564 -0.000000842 44 1 -0.000000361 0.000000518 0.000002629 45 1 0.000000161 -0.000000930 -0.000000743 46 1 -0.000000090 0.000000905 -0.000000185 47 1 0.000000042 -0.000000279 -0.000000485 48 1 -0.000000228 0.000001567 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002629 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000063 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 DE= -3.68D-11 DEPred=-1.21D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00108 0.00210 0.00303 0.00362 0.00560 Eigenvalues --- 0.00619 0.00968 0.01231 0.01459 0.01521 Eigenvalues --- 0.01805 0.01908 0.02012 0.02066 0.02074 Eigenvalues --- 0.02136 0.02142 0.02175 0.02175 0.02184 Eigenvalues --- 0.02200 0.02208 0.02213 0.02239 0.02249 Eigenvalues --- 0.02263 0.02277 0.02283 0.02303 0.02464 Eigenvalues --- 0.02490 0.02521 0.02692 0.02895 0.03927 Eigenvalues --- 0.04883 0.04953 0.05412 0.05564 0.05635 Eigenvalues --- 0.05712 0.05861 0.06109 0.06571 0.06645 Eigenvalues --- 0.07007 0.08267 0.08392 0.09321 0.12619 Eigenvalues --- 0.14736 0.15226 0.15397 0.15989 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16012 0.16014 Eigenvalues --- 0.16071 0.16100 0.16208 0.17047 0.17153 Eigenvalues --- 0.17935 0.18999 0.20426 0.22058 0.22313 Eigenvalues --- 0.22728 0.23237 0.23262 0.23953 0.24189 Eigenvalues --- 0.24501 0.24717 0.24949 0.25032 0.25128 Eigenvalues --- 0.25246 0.25717 0.25878 0.26797 0.27138 Eigenvalues --- 0.28235 0.28875 0.29690 0.31113 0.31650 Eigenvalues --- 0.32462 0.33194 0.33715 0.34458 0.34512 Eigenvalues --- 0.34538 0.34592 0.34787 0.35237 0.35362 Eigenvalues --- 0.35401 0.35437 0.35463 0.35536 0.35568 Eigenvalues --- 0.35610 0.35629 0.35842 0.35970 0.36116 Eigenvalues --- 0.36255 0.41292 0.41957 0.42531 0.43004 Eigenvalues --- 0.43271 0.44935 0.45397 0.45711 0.46390 Eigenvalues --- 0.46759 0.46960 0.47633 0.47728 0.47777 Eigenvalues --- 0.48885 0.49334 0.49715 0.50699 0.52482 Eigenvalues --- 0.53745 0.54411 0.56178 0.56991 0.61559 Eigenvalues --- 0.64244 0.68503 1.26774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.34574275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36895 0.63105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 0.00000 -0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 -0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 0.00000 2.09675 A4 1.91012 0.00000 -0.00000 0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 0.00000 1.90684 A14 1.92569 0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 -0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 0.00000 -0.00000 0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 -0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 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-3.13970 D115 3.14026 0.00000 -0.00000 0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.118396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721248 2.571821 2 9 0 -3.563305 -1.081510 1.750255 3 9 0 -7.003145 -1.086613 -1.416463 4 8 0 -0.861109 0.263018 -1.266417 5 7 0 -2.108794 2.032588 0.713274 6 7 0 1.543381 -1.030780 0.240098 7 7 0 -1.804681 2.730437 -0.400522 8 7 0 -3.487976 3.731862 0.714509 9 7 0 8.626446 0.976600 -1.667285 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573939 0.260457 12 6 0 -1.411878 0.799741 1.011146 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801919 -2.522860 -0.936002 15 6 0 0.473209 -1.397042 0.874662 16 6 0 -3.961895 -0.872441 0.475505 17 6 0 -3.506023 -0.265226 -1.770079 18 6 0 2.642918 -0.977242 1.065331 19 6 0 -5.298926 -1.091091 0.190664 20 6 0 -4.839356 -0.472335 -2.107391 21 6 0 -3.115111 2.640399 1.360359 22 6 0 2.394473 -1.319062 2.371413 23 6 0 -5.715841 -0.882087 -1.115288 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661453 3.737622 -0.355472 26 6 0 5.118843 -0.609042 1.251261 27 6 0 3.995110 -0.122730 -0.828457 28 6 0 6.325093 -0.212462 0.699465 29 6 0 5.196990 0.275474 -1.390853 30 6 0 6.371538 0.234043 -0.628603 31 6 0 7.614826 0.643477 -1.202019 32 1 0 -1.536541 -2.017188 1.023375 33 1 0 -0.351221 1.024852 1.150459 34 1 0 -1.821702 0.405572 1.941217 35 1 0 -0.139622 -2.106759 -1.696435 36 1 0 -1.790437 -2.680086 -1.375172 37 1 0 -0.406717 -3.491404 -0.618876 38 1 0 -1.041925 1.220495 -1.327633 39 1 0 -2.795738 0.047133 -2.527375 40 1 0 -5.987950 -1.412740 0.962334 41 1 0 -5.199574 -0.321580 -3.118698 42 1 0 -3.531535 2.262173 2.283749 43 1 0 3.077078 -1.351392 3.208469 44 1 0 -2.680768 4.500106 -1.121933 45 1 0 5.103973 -0.961155 2.277612 46 1 0 3.079663 -0.093595 -1.408902 47 1 0 7.235627 -0.248668 1.288011 48 1 0 5.233725 0.620556 -2.418742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675536 0.000000 4 O 4.608800 4.267310 6.290360 0.000000 5 N 5.067103 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705769 3.118504 4.790251 7 N 5.927952 4.716943 6.528862 2.779975 1.349082 8 N 7.147252 4.924124 6.333653 4.780939 2.188533 9 N 9.349039 12.825967 15.767177 9.522793 11.046609 10 C 3.857077 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665047 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387880 5.635760 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947522 3.769019 6.059552 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131822 5.853409 23 C 7.483952 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620265 11.117792 5.178964 6.584045 25 C 7.067914 5.335865 6.576415 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546679 7.714037 27 C 4.969550 8.043548 11.056059 4.891163 6.654321 28 C 6.078417 9.981975 13.523433 7.465405 8.727594 29 C 6.287439 9.404825 12.275961 6.059389 7.803158 30 C 6.763993 10.300037 13.462801 7.260773 8.772197 31 C 8.189153 11.689402 14.721558 8.484713 10.007336 32 H 2.771179 2.347684 6.058262 3.301317 4.101746 33 H 3.279883 3.887674 7.436093 2.584891 2.072613 34 H 3.390621 2.298056 6.352007 3.351413 2.058505 35 H 4.375480 4.965120 6.944568 2.514220 5.178661 36 H 4.786862 3.932785 5.450980 3.088258 5.164519 37 H 3.825541 4.624329 7.066260 3.836856 5.931793 38 H 5.200372 4.596736 6.392713 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849638 3.386124 6.079310 4.871496 2.131499 43 H 2.447902 6.803963 11.093737 6.175778 6.676120 44 H 8.004251 6.338989 7.069733 4.613562 3.127905 45 H 4.436945 8.684141 12.658761 7.045632 7.964525 46 H 4.894650 7.421946 10.131593 3.959439 5.995363 47 H 6.780631 10.840859 14.517540 8.505530 9.636008 48 H 7.110597 9.882576 12.395966 6.213106 8.106538 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653124 12.650045 0.000000 10 C 3.219778 2.971847 4.484030 10.357997 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391017 1.545683 13 C 4.661747 3.413566 4.376848 11.802353 1.533383 14 C 3.018269 5.374886 7.004329 10.083405 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512581 4.289724 4.634795 12.902590 2.575382 17 C 5.488476 3.707324 4.706402 12.196291 2.545599 18 C 1.375811 5.973002 7.738643 6.862019 4.427778 19 C 6.842751 5.211845 5.178304 14.200116 3.864622 20 C 6.823628 4.730793 5.240670 13.550680 3.840644 21 C 6.036066 2.196824 1.321908 12.239242 3.590379 22 C 2.313000 6.458713 7.928453 7.772943 4.804338 23 C 7.386168 5.372001 5.440594 14.472754 4.330026 24 C 2.450739 6.681802 8.582099 5.392648 5.533338 25 C 6.385373 1.323068 1.352047 11.694476 4.115734 26 C 3.739551 7.862295 9.654474 4.830679 6.822997 27 C 2.824419 6.477752 8.557757 4.833366 5.586920 28 C 4.872929 8.715725 10.576117 3.508789 7.918819 29 C 4.208938 7.485385 9.581638 3.511291 6.878001 30 C 5.066115 8.551875 10.547450 2.591305 7.948109 31 C 6.461059 9.681163 11.682611 1.162248 9.264827 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940050 2.725272 4.166196 9.409597 2.157530 34 H 4.034934 3.299853 3.917332 11.068476 2.192961 35 H 2.782156 5.277336 7.149379 9.292573 2.821639 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255055 6.380696 7.965403 10.132139 3.498323 38 H 3.769592 1.929056 4.057151 9.677409 1.932008 39 H 5.258209 3.564523 4.956434 11.492170 2.703829 40 H 7.575518 6.043429 5.725227 15.040094 4.727884 41 H 7.566500 5.313058 5.835532 13.962475 4.710959 42 H 6.385516 3.225927 2.150441 12.848341 3.997231 43 H 3.356522 7.315580 8.669443 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856036 4.950860 45 H 4.102941 8.278270 9.914095 5.632488 7.118240 46 H 2.440836 5.731388 7.891570 5.654987 4.800050 47 H 5.840504 9.667129 11.452911 3.488472 8.900256 48 H 4.838903 7.619972 9.775764 3.493138 7.203195 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427412 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598995 6.106011 5.423364 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543760 7.031997 5.322559 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685255 8.328175 6.595623 4.727017 27 C 5.209636 5.785379 7.039584 5.365043 4.114399 28 C 7.353956 7.809124 9.428931 7.668572 5.973147 29 C 6.571071 7.051353 8.307929 6.635093 5.499452 30 C 7.534305 7.974356 9.425682 7.691131 6.301630 31 C 8.908446 9.295370 10.723865 8.996557 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107019 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903506 6.380762 5.604761 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867387 8.598832 6.902593 4.858214 46 H 4.552319 5.179636 6.189228 4.603438 3.702329 47 H 8.295290 8.715225 10.415138 8.644092 6.871675 48 H 7.033789 7.480661 8.555453 6.964810 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806561 4.478979 4.968644 22 C 6.648109 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786317 1.469629 9.254918 9.154905 25 C 4.861517 4.328649 7.237746 5.529104 5.053337 26 C 9.117619 9.145218 2.510049 10.482707 10.510231 27 C 8.097921 7.561346 2.478922 9.399757 8.933403 28 C 10.310570 10.136680 3.778514 11.668277 11.514812 29 C 9.417333 8.728035 3.758380 10.702006 10.089642 30 C 10.450991 9.955825 4.270742 11.773993 11.330045 31 C 11.795447 11.172364 5.699779 13.103941 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805919 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130451 4.755226 4.170794 5.125249 35 H 4.566249 3.837880 4.079913 5.586693 4.992767 36 H 3.377546 2.988433 5.339510 4.157672 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777229 7.078292 4.330017 5.335732 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879501 7.945256 6.311826 5.509610 45 H 9.243670 9.539400 2.743479 10.610963 10.878280 46 H 7.330835 6.597816 2.663345 8.588036 7.958781 47 H 11.244277 11.168493 4.655468 12.610664 12.545277 48 H 9.755262 8.808438 4.626447 10.985239 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029964 8.838848 0.000000 24 C 7.794538 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590019 7.924484 0.000000 26 C 8.852614 3.030026 11.093488 1.402127 9.055831 27 C 7.936060 3.772588 9.744818 1.401826 7.709466 28 C 9.883980 4.412454 12.195320 2.423649 9.872895 29 C 9.069347 4.954926 10.977511 2.423791 8.649486 30 C 9.987144 5.218168 12.148553 2.801346 9.692502 31 C 11.210934 6.623674 13.417956 4.230402 10.765328 32 H 4.929358 4.213960 4.829999 5.685374 6.023660 33 H 3.208293 3.810971 6.127738 4.619758 3.868348 34 H 2.646650 4.575540 5.115135 6.014864 4.133100 35 H 6.382244 4.856902 5.738620 4.878540 6.504967 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596206 3.147046 39 H 4.684176 7.266562 3.374083 7.406546 4.284262 40 H 4.983931 8.500547 2.161516 9.970625 6.271238 41 H 5.760231 9.423686 2.143443 9.829093 5.527621 42 H 1.081255 6.924630 5.119670 8.182868 3.146343 43 H 7.595599 1.080581 9.809717 2.947932 8.457568 44 H 3.131922 8.474919 6.178974 8.491063 1.081304 45 H 9.020305 2.734645 11.339594 2.163448 9.450580 46 H 7.315652 4.032622 8.835656 2.144818 6.982002 47 H 10.746615 5.075064 13.187782 3.407519 10.795542 48 H 9.384266 5.896530 11.128788 3.407726 8.735389 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709760 4.911583 6.804962 6.148371 6.998995 34 H 7.048165 6.464170 8.264029 7.770562 8.588514 35 H 6.211564 4.667523 7.149912 5.852166 7.001059 36 H 7.676296 6.349136 8.732418 7.586812 8.698698 37 H 6.506706 5.546888 7.603075 6.796090 7.734584 38 H 6.924807 5.236903 7.774024 6.310398 7.511402 39 H 8.794843 7.002200 9.678298 8.076356 9.363719 40 H 11.139581 10.224117 12.374200 11.553806 12.569802 41 H 11.209323 9.477709 12.141180 10.556063 11.849048 42 H 9.172728 8.486694 10.285275 9.676611 10.519789 43 H 2.924132 4.318468 4.259327 5.319256 5.300018 44 H 9.621297 8.125521 10.326244 8.943092 10.019327 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314896 3.267284 0.000000 34 H 9.949099 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501384 4.709217 4.529977 1.776824 37 H 9.043364 2.479274 4.850793 4.872645 1.774743 38 H 8.676869 4.031684 2.579978 3.457966 3.467100 39 H 10.511520 4.295909 4.523059 4.587542 3.519186 40 H 13.926520 4.492675 6.144100 4.649957 6.461707 41 H 12.992838 5.783569 6.598872 6.127113 5.550929 42 H 11.790340 4.886867 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651363 5.356388 5.914036 44 H 10.994510 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913868 7.067254 6.678379 46 H 4.599323 5.561072 4.424050 5.957839 3.807795 47 H 2.672071 8.952576 7.694221 9.104389 8.170295 48 H 2.674057 8.040048 6.640352 8.296656 6.069006 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782463 2.502806 4.297323 42 H 6.391013 7.161938 4.508362 5.347402 4.613578 43 H 6.816736 5.600450 6.645074 8.327410 9.339359 44 H 7.239612 8.323978 3.672052 4.670916 7.088256 45 H 7.989396 6.720082 7.451808 9.301075 11.178759 46 H 5.514431 4.931946 4.326769 5.982569 9.464910 47 H 9.719782 8.518038 8.804425 10.736525 13.278710 48 H 7.830845 7.208489 6.397987 8.050646 11.895040 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794835 4.163030 9.281444 0.000000 45 H 11.648704 9.217476 2.264307 10.098736 0.000000 46 H 8.457018 7.930527 4.785621 7.373399 4.294283 47 H 13.193128 11.100792 4.711443 11.255824 2.455788 48 H 10.499109 10.081573 6.340758 8.909087 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978937318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2240. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2620 188. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000001343 -0.000000948 2 9 0.000000164 -0.000001159 -0.000000335 3 9 0.000000027 0.000000369 -0.000000110 4 8 -0.000000089 0.000000608 0.000000207 5 7 -0.000000022 -0.000000656 0.000001322 6 7 0.000000246 -0.000000005 -0.000000647 7 7 -0.000000132 0.000000156 0.000001557 8 7 -0.000000090 -0.000000609 0.000002197 9 7 -0.000000078 0.000001419 0.000000036 10 6 0.000000048 -0.000000007 0.000000028 11 6 0.000000090 -0.000000186 -0.000000774 12 6 -0.000000003 -0.000000651 0.000000545 13 6 0.000000034 0.000000088 0.000000030 14 6 0.000000094 0.000000441 -0.000001277 15 6 -0.000000002 -0.000000531 -0.000000615 16 6 -0.000000045 -0.000000530 -0.000000119 17 6 -0.000000130 0.000000763 0.000000041 18 6 0.000000163 -0.000000440 -0.000000578 19 6 0.000000115 -0.000000398 -0.000000241 20 6 -0.000000162 0.000000843 0.000000097 21 6 -0.000000153 -0.000000800 0.000001649 22 6 0.000000225 -0.000001142 -0.000000873 23 6 -0.000000037 0.000000267 -0.000000096 24 6 0.000000009 -0.000000047 -0.000000526 25 6 -0.000000387 0.000000082 0.000002351 26 6 0.000000045 -0.000000408 -0.000000589 27 6 -0.000000037 0.000000659 -0.000000195 28 6 0.000000067 -0.000000043 -0.000000386 29 6 -0.000000169 0.000001037 -0.000000105 30 6 -0.000000033 0.000000714 -0.000000233 31 6 -0.000000180 0.000001057 -0.000000016 32 1 0.000000164 -0.000000655 -0.000000946 33 1 0.000000029 -0.000000647 0.000000632 34 1 0.000000076 -0.000001187 0.000000394 35 1 0.000000024 0.000000917 -0.000001090 36 1 0.000000054 0.000000640 -0.000001299 37 1 0.000000158 0.000000304 -0.000001810 38 1 -0.000000158 0.000000669 0.000000799 39 1 -0.000000126 0.000001213 0.000000229 40 1 0.000000142 -0.000000869 -0.000000377 41 1 -0.000000163 0.000001389 0.000000185 42 1 -0.000000002 -0.000001469 0.000001507 43 1 0.000000240 -0.000001569 -0.000000893 44 1 -0.000000309 0.000000415 0.000002662 45 1 0.000000191 -0.000000963 -0.000000778 46 1 -0.000000067 0.000000946 -0.000000175 47 1 0.000000098 -0.000000302 -0.000000512 48 1 -0.000000178 0.000001619 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000026 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 DE= 1.41D-11 DEPred=-2.12D-11 R=-6.65D-01 Trust test=-6.65D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00127 0.00249 0.00294 0.00360 0.00547 Eigenvalues --- 0.00594 0.00971 0.01227 0.01463 0.01513 Eigenvalues --- 0.01804 0.01906 0.02002 0.02065 0.02074 Eigenvalues --- 0.02136 0.02144 0.02174 0.02174 0.02184 Eigenvalues --- 0.02199 0.02208 0.02213 0.02238 0.02249 Eigenvalues --- 0.02258 0.02274 0.02279 0.02297 0.02465 Eigenvalues --- 0.02488 0.02520 0.02693 0.02895 0.03926 Eigenvalues --- 0.04872 0.04940 0.05420 0.05561 0.05633 Eigenvalues --- 0.05711 0.05864 0.06068 0.06572 0.06606 Eigenvalues --- 0.06995 0.08210 0.08388 0.09318 0.12551 Eigenvalues --- 0.14592 0.15049 0.15378 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16073 0.16102 0.16205 0.17012 0.17152 Eigenvalues --- 0.17842 0.18991 0.20564 0.22057 0.22324 Eigenvalues --- 0.22720 0.23182 0.23288 0.23935 0.24178 Eigenvalues --- 0.24461 0.24712 0.24944 0.25032 0.25146 Eigenvalues --- 0.25245 0.25732 0.25875 0.26771 0.27102 Eigenvalues --- 0.28206 0.28868 0.29689 0.31000 0.31658 Eigenvalues --- 0.32419 0.33171 0.33768 0.34456 0.34510 Eigenvalues --- 0.34540 0.34586 0.34785 0.35268 0.35318 Eigenvalues --- 0.35403 0.35443 0.35459 0.35535 0.35555 Eigenvalues --- 0.35595 0.35630 0.35841 0.35982 0.36082 Eigenvalues --- 0.36252 0.41354 0.42110 0.42499 0.43030 Eigenvalues --- 0.43185 0.44920 0.45205 0.45702 0.46363 Eigenvalues --- 0.46644 0.46817 0.47608 0.47693 0.47771 Eigenvalues --- 0.48973 0.49198 0.49690 0.50719 0.52524 Eigenvalues --- 0.53698 0.54367 0.55930 0.56938 0.61352 Eigenvalues --- 0.64179 0.68125 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.79843925D-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= 1.26971865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 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0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 -0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 -0.00000 0.00000 -0.00000 -0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00000 -0.00000 -0.99422 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-0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000020 0.000004 NO Predicted change in Energy=-3.994178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721246 2.571824 2 9 0 -3.563303 -1.081503 1.750259 3 9 0 -7.003147 -1.086616 -1.416455 4 8 0 -0.861109 0.263010 -1.266420 5 7 0 -2.108790 2.032589 0.713264 6 7 0 1.543380 -1.030782 0.240101 7 7 0 -1.804676 2.730435 -0.400535 8 7 0 -3.487970 3.731865 0.714492 9 7 0 8.626442 0.976614 -1.667280 10 6 0 -1.548772 -0.219160 -0.143083 11 6 0 -0.888389 -1.573941 0.260460 12 6 0 -1.411875 0.799743 1.011141 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801920 -2.522865 -0.935995 15 6 0 0.473208 -1.397043 0.874665 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506024 -0.265233 -1.770078 18 6 0 2.642917 -0.977243 1.065333 19 6 0 -5.298926 -1.091089 0.190670 20 6 0 -4.839358 -0.472342 -2.107388 21 6 0 -3.115107 2.640404 1.360346 22 6 0 2.394473 -1.319061 2.371416 23 6 0 -5.715842 -0.882090 -1.115283 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661447 3.737620 -0.355488 26 6 0 5.118848 -0.609077 1.251251 27 6 0 3.995102 -0.122692 -0.828443 28 6 0 6.325098 -0.212494 0.699456 29 6 0 5.196980 0.275515 -1.390838 30 6 0 6.371535 0.234050 -0.628599 31 6 0 7.614822 0.643487 -1.202014 32 1 0 -1.536542 -2.017187 1.023380 33 1 0 -0.351218 1.024854 1.150451 34 1 0 -1.821699 0.405578 1.941213 35 1 0 -0.139623 -2.106768 -1.696430 36 1 0 -1.790438 -2.680092 -1.375165 37 1 0 -0.406719 -3.491409 -0.618866 38 1 0 -1.041923 1.220488 -1.327639 39 1 0 -2.795740 0.047123 -2.527377 40 1 0 -5.987950 -1.412734 0.962342 41 1 0 -5.199577 -0.321591 -3.118695 42 1 0 -3.531532 2.262181 2.283737 43 1 0 3.077077 -1.351387 3.208472 44 1 0 -2.680761 4.500101 -1.121953 45 1 0 5.103983 -0.961224 2.277590 46 1 0 3.079650 -0.093532 -1.408879 47 1 0 7.235636 -0.248728 1.287992 48 1 0 5.233711 0.620627 -2.418717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067105 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118505 4.790248 7 N 5.927954 4.716944 6.528864 2.779974 1.349082 8 N 7.147254 4.924124 6.333653 4.780938 2.188533 9 N 9.349038 12.825962 15.767177 9.522790 11.046596 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665049 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915701 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960812 4.387881 5.635758 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947524 3.769019 6.059551 4.199097 1.341949 22 C 1.711967 5.994778 10.134952 5.131824 5.853410 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620261 11.117791 5.178964 6.584040 25 C 7.067916 5.335866 6.576417 4.017950 2.086813 26 C 4.704571 8.709302 12.421250 6.546685 7.714051 27 C 4.969549 8.043539 11.056056 4.891153 6.654292 28 C 6.078417 9.981976 13.523434 7.465409 8.727603 29 C 6.287438 9.404816 12.275959 6.059380 7.803130 30 C 6.763992 10.300032 13.462800 7.260771 8.772187 31 C 8.189152 11.689397 14.721557 8.484711 10.007324 32 H 2.771179 2.347684 6.058261 3.301317 4.101747 33 H 3.279886 3.887673 7.436093 2.584891 2.072613 34 H 3.390623 2.298056 6.352006 3.351413 2.058506 35 H 4.375479 4.965120 6.944570 2.514219 5.178660 36 H 4.786861 3.932787 5.450982 3.088257 5.164519 37 H 3.825539 4.624329 7.066261 3.836855 5.931793 38 H 5.200374 4.596736 6.392715 0.976322 2.441926 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849640 3.386123 6.079307 4.871494 2.131499 43 H 2.447902 6.803960 11.093736 6.175779 6.676120 44 H 8.004254 6.338990 7.069736 4.613561 3.127904 45 H 4.436945 8.684146 12.658763 7.045643 7.964555 46 H 4.894648 7.421932 10.131588 3.959419 5.995315 47 H 6.780631 10.840863 14.517542 8.505538 9.636028 48 H 7.110596 9.882564 12.395963 6.213091 8.106496 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944230 2.253803 0.000000 9 N 7.605097 10.653110 12.650029 0.000000 10 C 3.219777 2.971847 4.484030 10.357993 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560738 2.423776 3.604928 10.391007 1.545683 13 C 4.661747 3.413567 4.376847 11.802351 1.533383 14 C 3.018269 5.374886 7.004329 10.083410 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289725 4.634795 12.902587 2.575382 17 C 5.488476 3.707325 4.706400 12.196290 2.545599 18 C 1.375811 5.973000 7.738641 6.862019 4.427778 19 C 6.842750 5.211847 5.178304 14.200114 3.864622 20 C 6.823628 4.730795 5.240669 13.550680 3.840644 21 C 6.036064 2.196824 1.321908 12.239228 3.590378 22 C 2.313000 6.458713 7.928454 7.772942 4.804338 23 C 7.386168 5.372003 5.440594 14.472753 4.330026 24 C 2.450739 6.681797 8.582095 5.392648 5.533336 25 C 6.385370 1.323068 1.352047 11.694460 4.115734 26 C 3.739549 7.862310 9.654492 4.830679 6.823002 27 C 2.824421 6.477720 8.557724 4.833366 5.586910 28 C 4.872928 8.715734 10.576129 3.508789 7.918822 29 C 4.208939 7.485354 9.581604 3.511291 6.877991 30 C 5.066115 8.551864 10.547438 2.591305 7.948106 31 C 6.461059 9.681150 11.682597 1.162248 9.264823 32 H 3.327528 4.963803 6.079069 10.931091 2.143289 33 H 2.940047 2.725272 4.166196 9.409586 2.157530 34 H 4.034931 3.299853 3.917332 11.068466 2.192961 35 H 2.782157 5.277336 7.149378 9.292577 2.821639 36 H 4.055078 5.497628 6.954242 11.043923 2.762719 37 H 3.255057 6.380696 7.965402 10.132146 3.498323 38 H 3.769591 1.929055 4.057150 9.677402 1.932008 39 H 5.258210 3.564523 4.956432 11.492170 2.703829 40 H 7.575517 6.043431 5.725227 15.040091 4.727884 41 H 7.566501 5.313060 5.835531 13.962477 4.710960 42 H 6.385513 3.225927 2.150441 12.848328 3.997230 43 H 3.356522 7.315580 8.669442 7.745191 5.823516 44 H 7.091489 2.102305 2.148093 11.856019 4.950860 45 H 4.102938 8.278301 9.914132 5.632489 7.118249 46 H 2.440839 5.731334 7.891515 5.654987 4.800032 47 H 5.840502 9.667149 11.452937 3.488472 8.900263 48 H 4.838905 7.619924 9.775711 3.493138 7.203181 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437437 4.399725 2.449967 4.852053 5.820565 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598993 6.106011 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067112 5.086685 2.796763 5.183716 6.521457 24 C 4.933953 5.543757 7.031996 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164375 6.685265 8.328178 6.595614 4.727016 27 C 5.209637 5.785357 7.039577 5.365056 4.114400 28 C 7.353954 7.809131 9.428934 7.668566 5.973146 29 C 6.571073 7.051332 8.307922 6.635106 5.499453 30 C 7.534305 7.974349 9.425680 7.691134 6.301629 31 C 8.908447 9.295361 10.723863 8.996561 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404949 2.735700 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078945 2.872485 3.903503 6.380762 5.604760 43 H 4.946234 5.441169 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010262 7.272323 6.979277 45 H 6.352382 6.867409 8.598838 6.902576 4.858211 46 H 4.552323 5.179598 6.189215 4.603463 3.702331 47 H 8.295288 8.715239 10.415143 8.644081 6.871674 48 H 7.033792 7.480630 8.555443 6.964830 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806559 4.478978 4.968642 22 C 6.648108 7.285492 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154905 25 C 4.861518 4.328649 7.237744 5.529105 5.053338 26 C 9.117621 9.145221 2.510049 10.482708 10.510233 27 C 8.097914 7.561342 2.478921 9.399752 8.933400 28 C 10.310572 10.136683 3.778513 11.668278 11.514815 29 C 9.417327 8.728031 3.758380 10.702001 10.089639 30 C 10.450988 9.955824 4.270741 11.773990 11.330045 31 C 11.795443 11.172363 5.699778 13.103939 12.536801 32 H 2.737325 3.840782 4.307102 3.963154 4.805917 33 H 4.134278 4.488499 3.602843 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170794 5.125249 35 H 4.566250 3.837881 4.079913 5.586694 4.992769 36 H 3.377547 2.988434 5.339510 4.157674 3.834869 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076487 4.230152 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644275 4.777226 7.078290 4.330015 5.335729 43 H 7.566083 8.324837 2.218450 8.906868 9.576065 44 H 5.749554 4.879502 7.945254 6.311828 5.509611 45 H 9.243675 9.539405 2.743478 10.610967 10.878284 46 H 7.330823 6.597807 2.663345 8.588027 7.958775 47 H 11.244281 11.168498 4.655468 12.610667 12.545281 48 H 9.755252 8.808431 4.626447 10.985231 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029963 8.838847 0.000000 24 C 7.794533 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590021 7.924479 0.000000 26 C 8.852630 3.030027 11.093490 1.402127 9.055847 27 C 7.936030 3.772587 9.744814 1.401826 7.709432 28 C 9.883991 4.412454 12.195321 2.423649 9.872907 29 C 9.069317 4.954924 10.977508 2.423791 8.649451 30 C 9.987133 5.218167 12.148552 2.801346 9.692490 31 C 11.210921 6.623673 13.417955 4.230402 10.765313 32 H 4.929358 4.213960 4.829997 5.685374 6.023660 33 H 3.208293 3.810972 6.127738 4.619753 3.868348 34 H 2.646651 4.575539 5.115135 6.014860 4.133100 35 H 6.382243 4.856902 5.738622 4.878541 6.504966 36 H 6.127435 5.779512 4.325407 6.384902 6.556327 37 H 6.989405 4.637623 5.936477 5.353094 7.577072 38 H 3.679609 5.651649 5.129468 5.596203 3.147044 39 H 4.684175 7.266563 3.374083 7.406547 4.284262 40 H 4.983930 8.500546 2.161516 9.970623 6.271239 41 H 5.760229 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924631 5.119667 8.182864 3.146343 43 H 7.595598 1.080581 9.809716 2.947931 8.457568 44 H 3.131922 8.474920 6.178976 8.491057 1.081304 45 H 9.020339 2.734647 11.339597 2.163448 9.450616 46 H 7.315602 4.032619 8.835650 2.144818 6.981945 47 H 10.746638 5.075065 13.187785 3.407519 10.795567 48 H 9.384220 5.896528 11.128783 3.407725 8.735335 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709773 4.911556 6.804970 6.148346 6.998985 34 H 7.048174 6.464150 8.264034 7.770543 8.588506 35 H 6.211555 4.667538 7.149906 5.852179 7.001062 36 H 7.676288 6.349148 8.732412 7.586823 8.698701 37 H 6.506693 5.546909 7.603065 6.796109 7.734589 38 H 6.924816 5.236884 7.774030 6.310379 7.511397 39 H 8.794847 7.002196 9.678302 8.076352 9.363719 40 H 11.139582 10.224111 12.374200 11.553800 12.569800 41 H 11.209325 9.477708 12.141182 10.556062 11.849049 42 H 9.172743 8.486666 10.285286 9.676583 10.519779 43 H 2.924134 4.318465 4.259328 5.319252 5.300017 44 H 9.621314 8.125485 10.326256 8.943055 10.019314 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314886 3.267285 0.000000 34 H 9.949091 2.606438 1.780764 0.000000 35 H 8.242559 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501384 4.709216 4.529978 1.776824 37 H 9.043370 2.479274 4.850792 4.872645 1.774743 38 H 8.676863 4.031684 2.579977 3.457965 3.467100 39 H 10.511520 4.295908 4.523060 4.587542 3.519187 40 H 13.926518 4.492674 6.144100 4.649957 6.461708 41 H 12.992839 5.783568 6.598872 6.127113 5.550931 42 H 11.790328 4.886867 3.595791 2.547121 6.814285 43 H 6.634986 5.148146 4.651362 5.356386 5.914036 44 H 10.994494 6.956057 4.761086 5.185180 7.101980 45 H 4.581163 6.839933 5.913896 7.067274 6.678362 46 H 4.599323 5.561076 4.424004 5.957806 3.807824 47 H 2.672071 8.952574 7.694237 9.104402 8.170284 48 H 2.674057 8.040051 6.640316 8.296628 6.069028 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126648 4.676649 2.427350 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782465 2.502806 4.297323 42 H 6.391012 7.161937 4.508360 5.347400 4.613575 43 H 6.816736 5.600450 6.645074 8.327411 9.339356 44 H 7.239611 8.323977 3.672051 4.670916 7.088258 45 H 7.989379 6.720054 7.451826 9.301081 11.178762 46 H 5.514453 4.931983 4.326733 5.982561 9.464901 47 H 9.719772 8.518020 8.804437 10.736530 13.278712 48 H 7.830863 7.208519 6.397958 8.050640 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794837 4.163030 9.281443 0.000000 45 H 11.648707 9.217510 2.264313 10.098772 0.000000 46 H 8.457014 7.930481 4.785617 7.373339 4.294283 47 H 13.193132 11.100814 4.711445 11.255849 2.455789 48 H 10.499107 10.081530 6.340754 8.909028 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981541574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2970 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3377 2960. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000204 -0.000001398 -0.000000977 2 9 0.000000124 -0.000001162 -0.000000341 3 9 -0.000000093 0.000000345 -0.000000137 4 8 -0.000000080 0.000000613 0.000000240 5 7 -0.000000109 -0.000000442 0.000001267 6 7 -0.000000028 -0.000000063 -0.000000551 7 7 -0.000000278 0.000000049 0.000001776 8 7 -0.000000280 -0.000000537 0.000002282 9 7 -0.000000261 0.000001355 0.000000120 10 6 -0.000000036 -0.000000038 0.000000080 11 6 0.000000090 -0.000000180 -0.000000699 12 6 0.000000028 -0.000000578 0.000000598 13 6 -0.000000085 0.000000060 -0.000000195 14 6 0.000000090 0.000000425 -0.000001308 15 6 0.000000232 -0.000000414 -0.000000738 16 6 0.000000139 -0.000000479 -0.000000181 17 6 -0.000000017 0.000000748 0.000000235 18 6 0.000000015 -0.000000452 -0.000000726 19 6 0.000000105 -0.000000427 -0.000000147 20 6 -0.000000088 0.000000870 0.000000071 21 6 0.000000103 -0.000001135 0.000001678 22 6 0.000000231 -0.000001156 -0.000000741 23 6 0.000000017 0.000000300 -0.000000152 24 6 0.000000091 -0.000000059 -0.000000454 25 6 -0.000000137 0.000000073 0.000002160 26 6 0.000000162 -0.000000367 -0.000000568 27 6 -0.000000076 0.000000677 -0.000000350 28 6 -0.000000023 -0.000000078 -0.000000285 29 6 -0.000000187 0.000001021 -0.000000147 30 6 -0.000000121 0.000000682 -0.000000188 31 6 0.000000154 0.000001172 -0.000000175 32 1 0.000000224 -0.000000638 -0.000000970 33 1 -0.000000035 -0.000000659 0.000000640 34 1 0.000000092 -0.000001152 0.000000347 35 1 0.000000008 0.000000900 -0.000001081 36 1 0.000000090 0.000000644 -0.000001288 37 1 0.000000146 0.000000313 -0.000001827 38 1 -0.000000159 0.000000644 0.000000753 39 1 -0.000000175 0.000001199 0.000000263 40 1 0.000000112 -0.000000886 -0.000000346 41 1 -0.000000184 0.000001390 0.000000171 42 1 -0.000000014 -0.000001403 0.000001481 43 1 0.000000295 -0.000001578 -0.000000832 44 1 -0.000000343 0.000000485 0.000002638 45 1 0.000000186 -0.000000918 -0.000000751 46 1 -0.000000059 0.000000910 -0.000000187 47 1 0.000000110 -0.000000265 -0.000000489 48 1 -0.000000176 0.000001590 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002638 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000046 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= 1.14D-11 DEPred=-3.99D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00104 0.00200 0.00302 0.00363 0.00564 Eigenvalues --- 0.00624 0.00969 0.01238 0.01464 0.01519 Eigenvalues --- 0.01804 0.01909 0.02013 0.02067 0.02074 Eigenvalues --- 0.02136 0.02142 0.02175 0.02175 0.02184 Eigenvalues --- 0.02200 0.02208 0.02213 0.02239 0.02249 Eigenvalues --- 0.02264 0.02277 0.02284 0.02301 0.02462 Eigenvalues --- 0.02489 0.02520 0.02700 0.02895 0.03928 Eigenvalues --- 0.04892 0.04953 0.05421 0.05564 0.05634 Eigenvalues --- 0.05713 0.05866 0.06105 0.06572 0.06623 Eigenvalues --- 0.07015 0.08239 0.08390 0.09326 0.12637 Eigenvalues --- 0.14723 0.15203 0.15417 0.15986 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16011 0.16013 Eigenvalues --- 0.16073 0.16095 0.16211 0.17043 0.17158 Eigenvalues --- 0.17946 0.19000 0.20483 0.22061 0.22319 Eigenvalues --- 0.22719 0.23206 0.23269 0.23965 0.24184 Eigenvalues --- 0.24506 0.24721 0.24953 0.25032 0.25151 Eigenvalues --- 0.25251 0.25735 0.25880 0.26809 0.27128 Eigenvalues --- 0.28266 0.28864 0.29689 0.31090 0.31613 Eigenvalues --- 0.32417 0.33199 0.33758 0.34459 0.34512 Eigenvalues --- 0.34540 0.34597 0.34783 0.35244 0.35382 Eigenvalues --- 0.35404 0.35453 0.35480 0.35548 0.35560 Eigenvalues --- 0.35607 0.35632 0.35831 0.35976 0.36098 Eigenvalues --- 0.36243 0.41447 0.42207 0.42517 0.43027 Eigenvalues --- 0.43134 0.44973 0.45317 0.45700 0.46455 Eigenvalues --- 0.46744 0.46989 0.47607 0.47693 0.47781 Eigenvalues --- 0.48897 0.49397 0.49699 0.50702 0.52508 Eigenvalues --- 0.53744 0.54455 0.56157 0.56998 0.61469 Eigenvalues --- 0.64286 0.68455 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.92648338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25710 0.74290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 -0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94845 0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.526306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721248 2.571821 2 9 0 -3.563304 -1.081508 1.750257 3 9 0 -7.003146 -1.086614 -1.416460 4 8 0 -0.861109 0.263016 -1.266418 5 7 0 -2.108793 2.032588 0.713271 6 7 0 1.543381 -1.030781 0.240099 7 7 0 -1.804679 2.730437 -0.400526 8 7 0 -3.487974 3.731863 0.714504 9 7 0 8.626445 0.976604 -1.667284 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573940 0.260457 12 6 0 -1.411877 0.799742 1.011144 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801919 -2.522861 -0.936000 15 6 0 0.473208 -1.397042 0.874662 16 6 0 -3.961895 -0.872440 0.475506 17 6 0 -3.506024 -0.265228 -1.770078 18 6 0 2.642918 -0.977242 1.065332 19 6 0 -5.298926 -1.091090 0.190666 20 6 0 -4.839357 -0.472337 -2.107389 21 6 0 -3.115110 2.640401 1.360355 22 6 0 2.394473 -1.319062 2.371414 23 6 0 -5.715841 -0.882088 -1.115286 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661451 3.737621 -0.355476 26 6 0 5.118844 -0.609051 1.251259 27 6 0 3.995108 -0.122720 -0.828454 28 6 0 6.325094 -0.212470 0.699463 29 6 0 5.196987 0.275485 -1.390849 30 6 0 6.371537 0.234045 -0.628602 31 6 0 7.614825 0.643480 -1.202018 32 1 0 -1.536541 -2.017188 1.023376 33 1 0 -0.351220 1.024852 1.150456 34 1 0 -1.821701 0.405573 1.941215 35 1 0 -0.139622 -2.106762 -1.696434 36 1 0 -1.790437 -2.680087 -1.375171 37 1 0 -0.406717 -3.491405 -0.618873 38 1 0 -1.041925 1.220493 -1.327635 39 1 0 -2.795740 0.047130 -2.527376 40 1 0 -5.987950 -1.412738 0.962337 41 1 0 -5.199576 -0.321583 -3.118697 42 1 0 -3.531534 2.262175 2.283745 43 1 0 3.077078 -1.351391 3.208470 44 1 0 -2.680765 4.500105 -1.121938 45 1 0 5.103975 -0.961172 2.277606 46 1 0 3.079660 -0.093579 -1.408896 47 1 0 7.235629 -0.248683 1.288006 48 1 0 5.233722 0.620574 -2.418736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608801 4.267310 6.290360 0.000000 5 N 5.067104 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705770 3.118505 4.790250 7 N 5.927953 4.716943 6.528863 2.779975 1.349082 8 N 7.147253 4.924124 6.333653 4.780939 2.188533 9 N 9.349039 12.825966 15.767178 9.522793 11.046605 10 C 3.857077 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383483 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635759 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947523 3.769020 6.059551 4.199097 1.341949 22 C 1.711967 5.994779 10.134953 5.131823 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620263 11.117792 5.178965 6.584043 25 C 7.067915 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546681 7.714040 27 C 4.969550 8.043545 11.056059 4.891160 6.654313 28 C 6.078417 9.981975 13.523433 7.465406 8.727596 29 C 6.287438 9.404822 12.275961 6.059387 7.803151 30 C 6.763993 10.300035 13.462801 7.260773 8.772194 31 C 8.189153 11.689400 14.721558 8.484713 10.007332 32 H 2.771179 2.347684 6.058262 3.301317 4.101747 33 H 3.279884 3.887673 7.436093 2.584892 2.072613 34 H 3.390622 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932786 5.450981 3.088257 5.164518 37 H 3.825540 4.624329 7.066260 3.836856 5.931793 38 H 5.200373 4.596736 6.392714 0.976322 2.441926 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849639 3.386124 6.079309 4.871495 2.131499 43 H 2.447902 6.803962 11.093736 6.175778 6.676120 44 H 8.004252 6.338990 7.069734 4.613561 3.127905 45 H 4.436945 8.684142 12.658762 7.045635 7.964532 46 H 4.894649 7.421942 10.131592 3.959434 5.995351 47 H 6.780631 10.840860 14.517541 8.505533 9.636013 48 H 7.110597 9.882573 12.395966 6.213103 8.106527 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653120 12.650040 0.000000 10 C 3.219778 2.971847 4.484030 10.357996 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391014 1.545683 13 C 4.661747 3.413566 4.376848 11.802353 1.533383 14 C 3.018269 5.374886 7.004329 10.083407 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634796 12.902590 2.575382 17 C 5.488476 3.707325 4.706401 12.196291 2.545599 18 C 1.375811 5.973001 7.738642 6.862019 4.427778 19 C 6.842751 5.211846 5.178304 14.200116 3.864622 20 C 6.823628 4.730794 5.240669 13.550681 3.840644 21 C 6.036065 2.196824 1.321908 12.239238 3.590379 22 C 2.313000 6.458713 7.928454 7.772943 4.804338 23 C 7.386169 5.372002 5.440594 14.472755 4.330026 24 C 2.450739 6.681800 8.582098 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694471 4.115734 26 C 3.739550 7.862299 9.654478 4.830679 6.822998 27 C 2.824419 6.477743 8.557748 4.833366 5.586917 28 C 4.872928 8.715727 10.576119 3.508789 7.918819 29 C 4.208938 7.485377 9.581629 3.511291 6.877998 30 C 5.066115 8.551872 10.547447 2.591305 7.948108 31 C 6.461059 9.681159 11.682607 1.162248 9.264826 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940049 2.725272 4.166196 9.409594 2.157530 34 H 4.034933 3.299853 3.917332 11.068473 2.192961 35 H 2.782156 5.277336 7.149379 9.292574 2.821640 36 H 4.055077 5.497627 6.954242 11.043920 2.762719 37 H 3.255056 6.380696 7.965402 10.132142 3.498323 38 H 3.769592 1.929056 4.057150 9.677408 1.932008 39 H 5.258210 3.564523 4.956433 11.492171 2.703829 40 H 7.575518 6.043430 5.725227 15.040094 4.727884 41 H 7.566501 5.313059 5.835532 13.962477 4.710960 42 H 6.385515 3.225927 2.150441 12.848338 3.997231 43 H 3.356522 7.315580 8.669443 7.745193 5.823516 44 H 7.091491 2.102306 2.148093 11.856031 4.950860 45 H 4.102940 8.278277 9.914104 5.632488 7.118242 46 H 2.440837 5.731374 7.891556 5.654987 4.800046 47 H 5.840503 9.667134 11.452918 3.488472 8.900258 48 H 4.838904 7.619959 9.775750 3.493138 7.203192 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543759 7.031997 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685257 8.328176 6.595621 4.727016 27 C 5.209636 5.785374 7.039583 5.365046 4.114399 28 C 7.353955 7.809126 9.428932 7.668570 5.973146 29 C 6.571071 7.051348 8.307927 6.635097 5.499452 30 C 7.534305 7.974354 9.425681 7.691132 6.301630 31 C 8.908447 9.295367 10.723865 8.996559 7.712264 32 H 1.094813 2.819714 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903505 6.380762 5.604761 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010262 7.272324 6.979277 45 H 6.352385 6.867392 8.598833 6.902589 4.858213 46 H 4.552320 5.179626 6.189225 4.603445 3.702330 47 H 8.295289 8.715229 10.415139 8.644089 6.871675 48 H 7.033790 7.480652 8.555450 6.964815 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808524 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806560 4.478979 4.968643 22 C 6.648109 7.285492 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786318 1.469629 9.254918 9.154905 25 C 4.861518 4.328649 7.237746 5.529105 5.053337 26 C 9.117620 9.145219 2.510049 10.482707 10.510232 27 C 8.097919 7.561346 2.478921 9.399756 8.933403 28 C 10.310571 10.136681 3.778513 11.668277 11.514813 29 C 9.417332 8.728035 3.758380 10.702005 10.089642 30 C 10.450990 9.955825 4.270742 11.773992 11.330046 31 C 11.795446 11.172364 5.699779 13.103941 12.536801 32 H 2.737325 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602844 5.466096 5.744433 34 H 2.891722 4.130450 4.755225 4.170793 5.125249 35 H 4.566250 3.837881 4.079913 5.586694 4.992768 36 H 3.377547 2.988433 5.339510 4.157673 3.834869 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019691 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644277 4.777227 7.078291 4.330016 5.335730 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749554 4.879502 7.945255 6.311827 5.509611 45 H 9.243671 9.539401 2.743478 10.610964 10.878281 46 H 7.330832 6.597814 2.663345 8.588034 7.958780 47 H 11.244278 11.168494 4.655468 12.610665 12.545279 48 H 9.755260 8.808436 4.626447 10.985237 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794536 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590020 7.924482 0.000000 26 C 8.852618 3.030026 11.093489 1.402127 9.055835 27 C 7.936052 3.772588 9.744817 1.401826 7.709457 28 C 9.883983 4.412454 12.195320 2.423649 9.872898 29 C 9.069339 4.954925 10.977511 2.423791 8.649476 30 C 9.987141 5.218168 12.148553 2.801346 9.692498 31 C 11.210930 6.623674 13.417956 4.230402 10.765324 32 H 4.929358 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810971 6.127738 4.619756 3.868348 34 H 2.646651 4.575539 5.115135 6.014863 4.133100 35 H 6.382244 4.856902 5.738622 4.878540 6.504967 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596205 3.147045 39 H 4.684175 7.266562 3.374083 7.406547 4.284262 40 H 4.983931 8.500547 2.161516 9.970624 6.271239 41 H 5.760230 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119668 8.182867 3.146343 43 H 7.595598 1.080581 9.809716 2.947932 8.457568 44 H 3.131922 8.474919 6.178975 8.491061 1.081304 45 H 9.020313 2.734646 11.339595 2.163448 9.450589 46 H 7.315639 4.032621 8.835655 2.144818 6.981987 47 H 10.746620 5.075064 13.187783 3.407519 10.795548 48 H 9.384254 5.896529 11.128787 3.407726 8.735375 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709763 4.911576 6.804964 6.148364 6.998992 34 H 7.048167 6.464165 8.264030 7.770557 8.588512 35 H 6.211562 4.667527 7.149911 5.852169 7.001060 36 H 7.676294 6.349139 8.732416 7.586814 8.698699 37 H 6.506703 5.546894 7.603073 6.796095 7.734586 38 H 6.924810 5.236898 7.774026 6.310393 7.511401 39 H 8.794844 7.002200 9.678300 8.076356 9.363720 40 H 11.139581 10.224115 12.374200 11.553805 12.569802 41 H 11.209324 9.477710 12.141181 10.556063 11.849049 42 H 9.172731 8.486687 10.285278 9.676604 10.519786 43 H 2.924133 4.318467 4.259327 5.319255 5.300018 44 H 9.621301 8.125511 10.326247 8.943082 10.019323 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314893 3.267284 0.000000 34 H 9.949097 2.606438 1.780764 0.000000 35 H 8.242556 3.058884 4.237519 4.730085 0.000000 36 H 9.976725 2.501385 4.709216 4.529978 1.776824 37 H 9.043366 2.479274 4.850793 4.872645 1.774743 38 H 8.676868 4.031684 2.579978 3.457965 3.467100 39 H 10.511520 4.295908 4.523059 4.587542 3.519187 40 H 13.926520 4.492675 6.144100 4.649957 6.461708 41 H 12.992839 5.783569 6.598872 6.127112 5.550930 42 H 11.790336 4.886868 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651362 5.356387 5.914036 44 H 10.994505 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839936 5.913875 7.067259 6.678375 46 H 4.599323 5.561073 4.424038 5.957830 3.807803 47 H 2.672071 8.952576 7.694224 9.104392 8.170292 48 H 2.674057 8.040049 6.640342 8.296649 6.069012 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968826 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508361 5.347401 4.613577 43 H 6.816736 5.600450 6.645074 8.327410 9.339358 44 H 7.239611 8.323977 3.672052 4.670916 7.088257 45 H 7.989391 6.720075 7.451813 9.301076 11.178759 46 H 5.514437 4.931956 4.326760 5.982568 9.464908 47 H 9.719780 8.518034 8.804428 10.736527 13.278710 48 H 7.830849 7.208497 6.397979 8.050645 11.895038 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794836 4.163030 9.281443 0.000000 45 H 11.648705 9.217485 2.264308 10.098744 0.000000 46 H 8.457018 7.930515 4.785620 7.373383 4.294283 47 H 13.193130 11.100798 4.711443 11.255830 2.455788 48 H 10.499110 10.081562 6.340757 8.909071 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979360475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3199 2890. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2504 993. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000261 -0.000001358 -0.000000925 2 9 0.000000164 -0.000001162 -0.000000319 3 9 -0.000000015 0.000000362 -0.000000120 4 8 -0.000000101 0.000000612 0.000000242 5 7 -0.000000098 -0.000000518 0.000001303 6 7 0.000000084 -0.000000046 -0.000000628 7 7 -0.000000166 0.000000121 0.000001593 8 7 -0.000000153 -0.000000627 0.000002284 9 7 -0.000000174 0.000001387 0.000000080 10 6 0.000000011 -0.000000024 0.000000025 11 6 0.000000097 -0.000000197 -0.000000764 12 6 0.000000008 -0.000000642 0.000000561 13 6 0.000000011 0.000000084 -0.000000029 14 6 0.000000088 0.000000452 -0.000001278 15 6 0.000000127 -0.000000454 -0.000000713 16 6 0.000000059 -0.000000502 -0.000000165 17 6 -0.000000105 0.000000753 0.000000100 18 6 0.000000084 -0.000000441 -0.000000622 19 6 0.000000064 -0.000000412 -0.000000238 20 6 -0.000000111 0.000000855 0.000000095 21 6 -0.000000102 -0.000000900 0.000001688 22 6 0.000000212 -0.000001161 -0.000000798 23 6 -0.000000020 0.000000275 -0.000000108 24 6 0.000000083 -0.000000056 -0.000000471 25 6 -0.000000250 0.000000035 0.000002257 26 6 0.000000085 -0.000000399 -0.000000588 27 6 -0.000000059 0.000000666 -0.000000237 28 6 0.000000032 -0.000000043 -0.000000400 29 6 -0.000000112 0.000001052 -0.000000125 30 6 -0.000000063 0.000000697 -0.000000196 31 6 -0.000000064 0.000001096 -0.000000071 32 1 0.000000167 -0.000000655 -0.000000947 33 1 0.000000013 -0.000000648 0.000000632 34 1 0.000000082 -0.000001173 0.000000385 35 1 0.000000016 0.000000907 -0.000001083 36 1 0.000000066 0.000000639 -0.000001297 37 1 0.000000157 0.000000307 -0.000001818 38 1 -0.000000151 0.000000671 0.000000776 39 1 -0.000000152 0.000001204 0.000000246 40 1 0.000000132 -0.000000873 -0.000000361 41 1 -0.000000167 0.000001388 0.000000187 42 1 0.000000005 -0.000001451 0.000001482 43 1 0.000000253 -0.000001574 -0.000000871 44 1 -0.000000323 0.000000446 0.000002649 45 1 0.000000190 -0.000000951 -0.000000786 46 1 -0.000000086 0.000000938 -0.000000187 47 1 0.000000098 -0.000000294 -0.000000513 48 1 -0.000000178 0.000001612 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002649 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000008 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 DE= -3.09D-11 DEPred=-1.53D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00123 0.00241 0.00293 0.00361 0.00550 Eigenvalues --- 0.00592 0.00971 0.01225 0.01465 0.01512 Eigenvalues --- 0.01804 0.01907 0.02001 0.02066 0.02074 Eigenvalues --- 0.02136 0.02144 0.02174 0.02174 0.02184 Eigenvalues --- 0.02199 0.02207 0.02213 0.02238 0.02249 Eigenvalues --- 0.02258 0.02274 0.02279 0.02298 0.02464 Eigenvalues --- 0.02490 0.02520 0.02694 0.02895 0.03926 Eigenvalues --- 0.04875 0.04943 0.05416 0.05561 0.05633 Eigenvalues --- 0.05712 0.05866 0.06069 0.06573 0.06598 Eigenvalues --- 0.06999 0.08206 0.08388 0.09318 0.12547 Eigenvalues --- 0.14592 0.15068 0.15407 0.15979 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16014 Eigenvalues --- 0.16076 0.16094 0.16207 0.17019 0.17157 Eigenvalues --- 0.17859 0.18983 0.20589 0.22060 0.22333 Eigenvalues --- 0.22719 0.23185 0.23296 0.23927 0.24184 Eigenvalues --- 0.24475 0.24716 0.24952 0.25032 0.25165 Eigenvalues --- 0.25251 0.25741 0.25875 0.26774 0.27112 Eigenvalues --- 0.28222 0.28862 0.29699 0.30990 0.31699 Eigenvalues --- 0.32406 0.33173 0.33795 0.34456 0.34507 Eigenvalues --- 0.34541 0.34588 0.34785 0.35290 0.35352 Eigenvalues --- 0.35403 0.35449 0.35468 0.35538 0.35555 Eigenvalues --- 0.35602 0.35634 0.35833 0.35970 0.36081 Eigenvalues --- 0.36248 0.41303 0.42039 0.42504 0.43023 Eigenvalues --- 0.43110 0.44931 0.45215 0.45697 0.46442 Eigenvalues --- 0.46772 0.46957 0.47620 0.47687 0.47750 Eigenvalues --- 0.48955 0.49283 0.49700 0.50720 0.52536 Eigenvalues --- 0.53697 0.54400 0.55935 0.56950 0.61400 Eigenvalues --- 0.64220 0.68128 1.26656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-7.15887740D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23238945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 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2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.637469D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721249 2.571822 2 9 0 -3.563304 -1.081506 1.750258 3 9 0 -7.003147 -1.086614 -1.416457 4 8 0 -0.861109 0.263012 -1.266420 5 7 0 -2.108791 2.032588 0.713268 6 7 0 1.543380 -1.030781 0.240100 7 7 0 -1.804677 2.730435 -0.400531 8 7 0 -3.487970 3.731865 0.714498 9 7 0 8.626443 0.976610 -1.667281 10 6 0 -1.548772 -0.219160 -0.143083 11 6 0 -0.888389 -1.573941 0.260459 12 6 0 -1.411876 0.799742 1.011142 13 6 0 -3.027571 -0.455754 -0.472382 14 6 0 -0.801920 -2.522864 -0.935998 15 6 0 0.473208 -1.397043 0.874663 16 6 0 -3.961895 -0.872440 0.475507 17 6 0 -3.506024 -0.265231 -1.770078 18 6 0 2.642917 -0.977243 1.065332 19 6 0 -5.298926 -1.091089 0.190669 20 6 0 -4.839358 -0.472339 -2.107388 21 6 0 -3.115107 2.640403 1.360351 22 6 0 2.394473 -1.319063 2.371415 23 6 0 -5.715842 -0.882088 -1.115284 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661448 3.737620 -0.355482 26 6 0 5.118845 -0.609063 1.251255 27 6 0 3.995105 -0.122707 -0.828449 28 6 0 6.325096 -0.212481 0.699460 29 6 0 5.196984 0.275500 -1.390843 30 6 0 6.371536 0.234049 -0.628600 31 6 0 7.614823 0.643485 -1.202015 32 1 0 -1.536542 -2.017188 1.023378 33 1 0 -0.351218 1.024852 1.150454 34 1 0 -1.821700 0.405575 1.941214 35 1 0 -0.139623 -2.106765 -1.696432 36 1 0 -1.790438 -2.680090 -1.375168 37 1 0 -0.406719 -3.491407 -0.618870 38 1 0 -1.041924 1.220489 -1.327638 39 1 0 -2.795740 0.047126 -2.527376 40 1 0 -5.987950 -1.412736 0.962340 41 1 0 -5.199577 -0.321586 -3.118696 42 1 0 -3.531531 2.262179 2.283742 43 1 0 3.077077 -1.351390 3.208470 44 1 0 -2.680762 4.500103 -1.121946 45 1 0 5.103979 -0.961196 2.277599 46 1 0 3.079655 -0.093557 -1.408888 47 1 0 7.235632 -0.248704 1.288000 48 1 0 5.233716 0.620600 -2.418727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608802 4.267310 6.290360 0.000000 5 N 5.067105 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325540 8.705769 3.118505 4.790248 7 N 5.927954 4.716944 6.528863 2.779975 1.349082 8 N 7.147254 4.924125 6.333654 4.780939 2.188533 9 N 9.349039 12.825964 15.767178 9.522792 11.046599 10 C 3.857078 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665049 2.951953 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915701 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244772 9.960813 4.387881 5.635758 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947524 3.769020 6.059552 4.199097 1.341949 22 C 1.711967 5.994779 10.134952 5.131824 5.853410 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620262 11.117792 5.178964 6.584041 25 C 7.067916 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709301 12.421249 6.546683 7.714044 27 C 4.969549 8.043542 11.056058 4.891157 6.654302 28 C 6.078417 9.981975 13.523434 7.465408 8.727598 29 C 6.287438 9.404819 12.275960 6.059383 7.803140 30 C 6.763993 10.300034 13.462801 7.260772 8.772189 31 C 8.189153 11.689399 14.721558 8.484712 10.007327 32 H 2.771179 2.347684 6.058261 3.301317 4.101747 33 H 3.279885 3.887673 7.436093 2.584892 2.072613 34 H 3.390623 2.298056 6.352006 3.351413 2.058506 35 H 4.375479 4.965121 6.944570 2.514219 5.178661 36 H 4.786861 3.932787 5.450982 3.088257 5.164518 37 H 3.825539 4.624329 7.066261 3.836855 5.931793 38 H 5.200374 4.596736 6.392714 0.976322 2.441926 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849640 3.386125 6.079309 4.871495 2.131499 43 H 2.447902 6.803961 11.093736 6.175779 6.676120 44 H 8.004253 6.338990 7.069735 4.613561 3.127904 45 H 4.436945 8.684144 12.658762 7.045639 7.964542 46 H 4.894649 7.421937 10.131590 3.959427 5.995333 47 H 6.780631 10.840861 14.517541 8.505535 9.636019 48 H 7.110597 9.882569 12.395965 6.213097 8.106510 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944231 2.253803 0.000000 9 N 7.605097 10.653113 12.650032 0.000000 10 C 3.219777 2.971847 4.484030 10.357994 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560739 2.423776 3.604928 10.391010 1.545683 13 C 4.661747 3.413566 4.376849 11.802352 1.533383 14 C 3.018269 5.374886 7.004330 10.083409 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512581 4.289725 4.634796 12.902588 2.575382 17 C 5.488476 3.707325 4.706402 12.196291 2.545599 18 C 1.375811 5.973000 7.738641 6.862019 4.427778 19 C 6.842751 5.211846 5.178305 14.200115 3.864622 20 C 6.823628 4.730794 5.240670 13.550681 3.840644 21 C 6.036064 2.196824 1.321908 12.239231 3.590379 22 C 2.313000 6.458713 7.928454 7.772942 4.804338 23 C 7.386168 5.372002 5.440595 14.472754 4.330026 24 C 2.450739 6.681797 8.582095 5.392648 5.533336 25 C 6.385370 1.323068 1.352047 11.694463 4.115734 26 C 3.739550 7.862303 9.654483 4.830679 6.823000 27 C 2.824420 6.477731 8.557735 4.833366 5.586913 28 C 4.872928 8.715729 10.576122 3.508789 7.918820 29 C 4.208938 7.485364 9.581615 3.511291 6.877995 30 C 5.066115 8.551866 10.547440 2.591305 7.948107 31 C 6.461059 9.681153 11.682600 1.162248 9.264824 32 H 3.327528 4.963803 6.079070 10.931090 2.143289 33 H 2.940047 2.725272 4.166196 9.409589 2.157530 34 H 4.034932 3.299853 3.917332 11.068469 2.192961 35 H 2.782157 5.277336 7.149379 9.292576 2.821639 36 H 4.055078 5.497627 6.954242 11.043922 2.762719 37 H 3.255057 6.380696 7.965403 10.132145 3.498323 38 H 3.769591 1.929055 4.057150 9.677404 1.932008 39 H 5.258210 3.564523 4.956433 11.492170 2.703829 40 H 7.575517 6.043431 5.725228 15.040092 4.727884 41 H 7.566501 5.313060 5.835532 13.962477 4.710960 42 H 6.385514 3.225927 2.150441 12.848331 3.997231 43 H 3.356522 7.315580 8.669442 7.745192 5.823516 44 H 7.091489 2.102305 2.148093 11.856023 4.950860 45 H 4.102939 8.278288 9.914116 5.632489 7.118245 46 H 2.440838 5.731354 7.891535 5.654987 4.800039 47 H 5.840503 9.667140 11.452925 3.488472 8.900260 48 H 4.838904 7.619941 9.775729 3.493138 7.203186 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543757 7.031996 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164376 6.685260 8.328177 6.595618 4.727016 27 C 5.209636 5.785365 7.039580 5.365051 4.114399 28 C 7.353955 7.809127 9.428933 7.668569 5.973146 29 C 6.571072 7.051339 8.307924 6.635101 5.499452 30 C 7.534306 7.974350 9.425680 7.691133 6.301630 31 C 8.908447 9.295363 10.723864 8.996560 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903505 6.380763 5.604761 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010263 7.272323 6.979277 45 H 6.352384 6.867400 8.598836 6.902583 4.858213 46 H 4.552321 5.179612 6.189220 4.603454 3.702330 47 H 8.295289 8.715233 10.415141 8.644086 6.871675 48 H 7.033791 7.480641 8.555447 6.964823 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806559 4.478979 4.968643 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154905 25 C 4.861518 4.328650 7.237744 5.529106 5.053338 26 C 9.117620 9.145220 2.510049 10.482707 10.510232 27 C 8.097916 7.561344 2.478921 9.399754 8.933401 28 C 10.310571 10.136682 3.778513 11.668277 11.514814 29 C 9.417329 8.728033 3.758380 10.702003 10.089641 30 C 10.450989 9.955825 4.270742 11.773991 11.330046 31 C 11.795445 11.172364 5.699779 13.103940 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602843 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170793 5.125249 35 H 4.566251 3.837881 4.079913 5.586694 4.992769 36 H 3.377547 2.988434 5.339510 4.157674 3.834869 37 H 4.549278 4.619436 4.296258 5.509135 5.565856 38 H 4.019691 2.911170 4.912676 5.076487 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644277 4.777228 7.078290 4.330017 5.335731 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749554 4.879502 7.945254 6.311828 5.509611 45 H 9.243672 9.539403 2.743478 10.610965 10.878283 46 H 7.330828 6.597811 2.663345 8.588031 7.958778 47 H 11.244279 11.168496 4.655468 12.610666 12.545280 48 H 9.755256 8.808434 4.626447 10.985234 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029964 8.838847 0.000000 24 C 7.794533 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590021 7.924479 0.000000 26 C 8.852622 3.030027 11.093489 1.402127 9.055839 27 C 7.936040 3.772587 9.744815 1.401826 7.709443 28 C 9.883985 4.412454 12.195321 2.423649 9.872900 29 C 9.069327 4.954925 10.977509 2.423791 8.649462 30 C 9.987135 5.218168 12.148553 2.801346 9.692492 31 C 11.210924 6.623674 13.417956 4.230402 10.765316 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810972 6.127738 4.619754 3.868348 34 H 2.646651 4.575539 5.115135 6.014861 4.133100 35 H 6.382244 4.856901 5.738622 4.878540 6.504967 36 H 6.127435 5.779512 4.325407 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353094 7.577072 38 H 3.679609 5.651649 5.129468 5.596204 3.147045 39 H 4.684176 7.266563 3.374083 7.406547 4.284263 40 H 4.983932 8.500546 2.161516 9.970623 6.271239 41 H 5.760230 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119669 8.182864 3.146343 43 H 7.595598 1.080581 9.809716 2.947931 8.457568 44 H 3.131922 8.474920 6.178976 8.491058 1.081304 45 H 9.020324 2.734647 11.339596 2.163448 9.450600 46 H 7.315620 4.032620 8.835653 2.144818 6.981966 47 H 10.746627 5.075064 13.187784 3.407519 10.795555 48 H 9.384236 5.896528 11.128785 3.407726 8.735354 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511674 8.386584 33 H 5.709767 4.911565 6.804966 6.148355 6.998988 34 H 7.048170 6.464157 8.264032 7.770550 8.588508 35 H 6.211559 4.667532 7.149909 5.852174 7.001062 36 H 7.676291 6.349143 8.732415 7.586819 8.698700 37 H 6.506699 5.546902 7.603070 6.796103 7.734588 38 H 6.924812 5.236891 7.774027 6.310386 7.511398 39 H 8.794845 7.002198 9.678301 8.076354 9.363719 40 H 11.139581 10.224113 12.374200 11.553803 12.569801 41 H 11.209324 9.477709 12.141182 10.556063 11.849049 42 H 9.172735 8.486675 10.285280 9.676592 10.519781 43 H 2.924133 4.318466 4.259327 5.319254 5.300017 44 H 9.621306 8.125497 10.326249 8.943067 10.019316 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314889 3.267285 0.000000 34 H 9.949093 2.606438 1.780764 0.000000 35 H 8.242558 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501385 4.709216 4.529978 1.776824 37 H 9.043369 2.479274 4.850792 4.872645 1.774743 38 H 8.676865 4.031684 2.579977 3.457965 3.467100 39 H 10.511520 4.295908 4.523060 4.587541 3.519187 40 H 13.926519 4.492675 6.144100 4.649956 6.461709 41 H 12.992840 5.783568 6.598872 6.127112 5.550931 42 H 11.790330 4.886868 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651363 5.356387 5.914036 44 H 10.994498 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913884 7.067266 6.678369 46 H 4.599323 5.561074 4.424021 5.957818 3.807813 47 H 2.672071 8.952575 7.694229 9.104396 8.170288 48 H 2.674057 8.040050 6.640328 8.296638 6.069020 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126647 4.676648 2.427350 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782465 2.502806 4.297323 42 H 6.391013 7.161938 4.508361 5.347401 4.613577 43 H 6.816736 5.600450 6.645074 8.327411 9.339357 44 H 7.239611 8.323977 3.672052 4.670916 7.088258 45 H 7.989386 6.720066 7.451819 9.301078 11.178760 46 H 5.514445 4.931969 4.326746 5.982565 9.464905 47 H 9.719776 8.518028 8.804432 10.736528 13.278711 48 H 7.830856 7.208509 6.397968 8.050642 11.895035 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794837 4.163030 9.281443 0.000000 45 H 11.648706 9.217495 2.264311 10.098756 0.000000 46 H 8.457017 7.930497 4.785619 7.373361 4.294283 47 H 13.193131 11.100804 4.711444 11.255837 2.455789 48 H 10.499108 10.081545 6.340756 8.909048 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980248060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000001359 -0.000000894 2 9 0.000000174 -0.000001172 -0.000000287 3 9 0.000000081 0.000000376 -0.000000100 4 8 -0.000000049 0.000000550 0.000000217 5 7 0.000000031 -0.000000702 0.000001339 6 7 0.000000295 0.000000019 -0.000000656 7 7 -0.000000120 0.000000227 0.000001468 8 7 -0.000000025 -0.000000679 0.000002168 9 7 -0.000000114 0.000001403 0.000000051 10 6 0.000000074 -0.000000003 -0.000000003 11 6 0.000000074 -0.000000200 -0.000000829 12 6 0.000000019 -0.000000695 0.000000543 13 6 0.000000118 0.000000102 0.000000049 14 6 0.000000083 0.000000436 -0.000001267 15 6 -0.000000001 -0.000000499 -0.000000622 16 6 -0.000000098 -0.000000546 -0.000000080 17 6 -0.000000213 0.000000768 -0.000000068 18 6 0.000000156 -0.000000458 -0.000000508 19 6 0.000000060 -0.000000399 -0.000000304 20 6 -0.000000176 0.000000834 0.000000138 21 6 -0.000000291 -0.000000655 0.000001647 22 6 0.000000216 -0.000001125 -0.000000940 23 6 -0.000000039 0.000000270 -0.000000104 24 6 0.000000043 -0.000000064 -0.000000465 25 6 -0.000000419 0.000000069 0.000002429 26 6 -0.000000042 -0.000000393 -0.000000619 27 6 -0.000000068 0.000000618 -0.000000148 28 6 0.000000007 -0.000000089 -0.000000231 29 6 -0.000000274 0.000001027 -0.000000200 30 6 -0.000000078 0.000000692 -0.000000198 31 6 0.000000037 0.000001132 -0.000000116 32 1 0.000000150 -0.000000657 -0.000000923 33 1 0.000000057 -0.000000646 0.000000629 34 1 0.000000055 -0.000001191 0.000000423 35 1 0.000000036 0.000000929 -0.000001101 36 1 0.000000043 0.000000641 -0.000001302 37 1 0.000000159 0.000000302 -0.000001809 38 1 -0.000000197 0.000000714 0.000000804 39 1 -0.000000111 0.000001221 0.000000231 40 1 0.000000154 -0.000000870 -0.000000367 41 1 -0.000000149 0.000001391 0.000000196 42 1 0.000000010 -0.000001488 0.000001519 43 1 0.000000209 -0.000001576 -0.000000921 44 1 -0.000000305 0.000000400 0.000002675 45 1 0.000000207 -0.000000917 -0.000000792 46 1 -0.000000055 0.000000926 -0.000000202 47 1 0.000000134 -0.000000268 -0.000000500 48 1 -0.000000156 0.000001605 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002675 RMS 0.000000730 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 0.000000050 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 Trust test= 0.00D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00111 0.00198 0.00298 0.00362 0.00557 Eigenvalues --- 0.00625 0.00970 0.01241 0.01463 0.01516 Eigenvalues --- 0.01804 0.01909 0.02012 0.02067 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02175 0.02184 Eigenvalues --- 0.02200 0.02208 0.02213 0.02239 0.02249 Eigenvalues --- 0.02263 0.02277 0.02283 0.02301 0.02463 Eigenvalues --- 0.02490 0.02520 0.02696 0.02894 0.03933 Eigenvalues --- 0.04893 0.04953 0.05417 0.05561 0.05634 Eigenvalues --- 0.05713 0.05866 0.06097 0.06562 0.06575 Eigenvalues --- 0.07000 0.08254 0.08389 0.09321 0.12624 Eigenvalues --- 0.14674 0.15131 0.15415 0.15985 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16021 Eigenvalues --- 0.16077 0.16100 0.16216 0.17051 0.17179 Eigenvalues --- 0.17960 0.18997 0.20507 0.22063 0.22325 Eigenvalues --- 0.22717 0.23196 0.23284 0.23983 0.24183 Eigenvalues --- 0.24532 0.24720 0.24956 0.25025 0.25140 Eigenvalues --- 0.25256 0.25727 0.25881 0.26824 0.27143 Eigenvalues --- 0.28290 0.28859 0.29704 0.30971 0.31673 Eigenvalues --- 0.32446 0.33148 0.33794 0.34459 0.34502 Eigenvalues --- 0.34536 0.34572 0.34784 0.35277 0.35394 Eigenvalues --- 0.35404 0.35460 0.35489 0.35536 0.35555 Eigenvalues --- 0.35615 0.35635 0.35819 0.35970 0.36050 Eigenvalues --- 0.36245 0.41365 0.42113 0.42508 0.43047 Eigenvalues --- 0.43246 0.44865 0.45216 0.45703 0.46455 Eigenvalues --- 0.46767 0.47202 0.47618 0.47701 0.47790 Eigenvalues --- 0.48876 0.49624 0.49828 0.50720 0.52692 Eigenvalues --- 0.53735 0.54685 0.56012 0.57011 0.61503 Eigenvalues --- 0.64294 0.68204 1.26680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.00302664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10611615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 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1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09676 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000518 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-2.905212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721207 2.571819 2 9 0 -3.563310 -1.081534 1.750241 3 9 0 -7.003132 -1.086623 -1.416497 4 8 0 -0.861108 0.263060 -1.266397 5 7 0 -2.108822 2.032586 0.713316 6 7 0 1.543391 -1.030774 0.240090 7 7 0 -1.804713 2.730458 -0.400468 8 7 0 -3.488036 3.731835 0.714565 9 7 0 8.626478 0.976506 -1.667316 10 6 0 -1.548774 -0.219140 -0.143074 11 6 0 -0.888381 -1.573923 0.260446 12 6 0 -1.411892 0.799743 1.011170 13 6 0 -3.027569 -0.455741 -0.472386 14 6 0 -0.801904 -2.522826 -0.936026 15 6 0 0.473214 -1.397024 0.874654 16 6 0 -3.961895 -0.872450 0.475491 17 6 0 -3.506016 -0.265201 -1.770082 18 6 0 2.642924 -0.977225 1.065327 19 6 0 -5.298922 -1.091108 0.190640 20 6 0 -4.839345 -0.472316 -2.107404 21 6 0 -3.115158 2.640369 1.360400 22 6 0 2.394472 -1.319026 2.371413 23 6 0 -5.715832 -0.882090 -1.115312 24 6 0 3.936057 -0.568144 0.499404 25 6 0 -2.661504 3.737626 -0.355408 26 6 0 5.118836 -0.608947 1.251288 27 6 0 3.995144 -0.122844 -0.828501 28 6 0 6.325091 -0.212391 0.699485 29 6 0 5.197028 0.275335 -1.390903 30 6 0 6.371560 0.233996 -0.628622 31 6 0 7.614853 0.643404 -1.202044 32 1 0 -1.536531 -2.017186 1.023358 33 1 0 -0.351238 1.024863 1.150487 34 1 0 -1.821713 0.405556 1.941235 35 1 0 -0.139612 -2.106710 -1.696454 36 1 0 -1.790421 -2.680055 -1.375197 37 1 0 -0.406694 -3.491371 -0.618913 38 1 0 -1.041939 1.220535 -1.327602 39 1 0 -2.795730 0.047175 -2.527371 40 1 0 -5.987948 -1.412773 0.962302 41 1 0 -5.199559 -0.321550 -3.118711 42 1 0 -3.531581 2.262119 2.283781 43 1 0 3.077073 -1.351353 3.208471 44 1 0 -2.680826 4.500123 -1.121857 45 1 0 5.103949 -0.960962 2.277672 46 1 0 3.079710 -0.093779 -1.408970 47 1 0 7.235611 -0.248523 1.288058 48 1 0 5.233781 0.620326 -2.418823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429946 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608782 4.267310 6.290361 0.000000 5 N 5.067071 3.590054 6.182219 2.933816 0.000000 6 N 2.560281 5.325554 8.705772 3.118513 4.790279 7 N 5.927922 4.716937 6.528858 2.779978 1.349082 8 N 7.147219 4.924104 6.333629 4.780937 2.188533 9 N 9.349042 12.825996 15.767186 9.522816 11.046691 10 C 3.857061 2.895984 5.667818 1.402589 2.473323 11 C 2.832668 3.101158 6.359228 2.388827 3.834250 12 C 3.665017 2.951953 6.380745 2.403894 1.447180 13 C 5.008216 2.370380 4.134545 2.416750 2.905470 14 C 3.915717 4.113236 6.383475 2.806031 5.017981 15 C 1.748712 4.142429 7.825694 3.019999 4.295948 16 C 5.219827 1.351878 3.588121 3.733422 3.453936 17 C 6.246775 3.614188 3.609651 2.743774 3.660497 18 C 2.536637 6.244784 9.960815 4.387879 5.635776 19 C 6.524276 2.333409 2.342486 4.863221 4.495263 20 C 7.390005 4.108629 2.353020 4.132123 4.656903 21 C 5.947489 3.769002 6.059536 4.199095 1.341950 22 C 1.711966 5.994783 10.134952 5.131808 5.853396 23 C 7.483948 3.589502 1.337792 4.990244 4.984951 24 C 3.977823 7.620280 11.117795 5.178971 6.584081 25 C 7.067883 5.335852 6.576399 4.017952 2.086813 26 C 4.704571 8.709302 12.421246 6.546668 7.714023 27 C 4.969552 8.043583 11.056070 4.891202 6.654433 28 C 6.078418 9.981983 13.523432 7.465401 8.727601 29 C 6.287441 9.404861 12.275972 6.059428 7.803276 30 C 6.763995 10.300060 13.462807 7.260791 8.772263 31 C 8.189156 11.689428 14.721565 8.484735 10.007412 32 H 2.771182 2.347688 6.058264 3.301317 4.101743 33 H 3.279850 3.887676 7.436093 2.584887 2.072614 34 H 3.390589 2.298059 6.352013 3.351413 2.058505 35 H 4.375493 4.965119 6.944557 2.514222 5.178663 36 H 4.786874 3.932781 5.450971 3.088265 5.164518 37 H 3.825567 4.624331 7.066255 3.836858 5.931793 38 H 5.200352 4.596732 6.392707 0.976322 2.441928 39 H 6.453542 4.490114 4.496863 2.319359 3.862091 40 H 6.927121 2.570883 2.606848 5.836095 5.194238 41 H 8.345633 5.192454 2.595331 4.753420 5.457018 42 H 5.849604 3.386102 6.079293 4.871491 2.131499 43 H 2.447900 6.803964 11.093735 6.175763 6.676104 44 H 8.004221 6.338976 7.069715 4.613563 3.127904 45 H 4.436945 8.684129 12.658756 7.045605 7.964459 46 H 4.894652 7.421994 10.131610 3.959509 5.995531 47 H 6.780631 10.840859 14.517536 8.505517 9.635986 48 H 7.110600 9.882623 12.395983 6.213163 8.106701 6 7 8 9 10 6 N 0.000000 7 N 5.076119 0.000000 8 N 6.944265 2.253803 0.000000 9 N 7.605097 10.653215 12.650164 0.000000 10 C 3.219790 2.971849 4.484025 10.358023 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560766 2.423777 3.604928 10.391074 1.545684 13 C 4.661755 3.413564 4.376834 11.802373 1.533382 14 C 3.018257 5.374890 7.004322 10.083378 2.548246 15 C 1.296953 4.883748 6.482463 8.864026 2.551787 16 C 5.512590 4.289719 4.634775 12.902612 2.575382 17 C 5.488479 3.707324 4.706388 12.196303 2.545599 18 C 1.375812 5.973018 7.738666 6.862020 4.427783 19 C 6.842758 5.211840 5.178280 14.200134 3.864622 20 C 6.823629 4.730791 5.240652 13.550689 3.840644 21 C 6.036096 2.196825 1.321908 12.239343 3.590373 22 C 2.312999 6.458700 7.928445 7.772946 4.804330 23 C 7.386172 5.371998 5.440572 14.472766 4.330026 24 C 2.450739 6.681840 8.582148 5.392650 5.533349 25 C 6.385405 1.323068 1.352047 11.694589 4.115732 26 C 3.739554 7.862280 9.654465 4.830680 6.822991 27 C 2.824414 6.477877 8.557896 4.833367 5.586959 28 C 4.872931 8.715732 10.576134 3.508790 7.918820 29 C 4.208934 7.485517 9.581791 3.511292 6.878039 30 C 5.066114 8.551948 10.547542 2.591306 7.948130 31 C 6.461059 9.681247 11.682720 1.162248 9.264851 32 H 3.327527 4.963802 6.079059 10.931088 2.143288 33 H 2.940082 2.725271 4.166200 9.409662 2.157530 34 H 4.034954 3.299853 3.917331 11.068528 2.192962 35 H 2.782146 5.277342 7.149375 9.292545 2.821639 36 H 4.055069 5.497631 6.954231 11.043893 2.762720 37 H 3.255035 6.380700 7.965396 10.132091 3.498323 38 H 3.769612 1.929060 4.057150 9.677461 1.932007 39 H 5.258211 3.564525 4.956425 11.492180 2.703830 40 H 7.575525 6.043423 5.725201 15.040113 4.727884 41 H 7.566500 5.313058 5.835516 13.962479 4.710959 42 H 6.385542 3.225927 2.150442 12.848438 3.997223 43 H 3.356522 7.315563 8.669431 7.745200 5.823506 44 H 7.091525 2.102305 2.148093 11.856159 4.950858 45 H 4.102949 8.278202 9.914023 5.632488 7.118218 46 H 2.440827 5.731578 7.891769 5.654988 4.800112 47 H 5.840507 9.667104 11.452893 3.488472 8.900248 48 H 4.838898 7.620158 9.775975 3.493139 7.203248 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072684 0.000000 15 C 1.504156 2.897939 3.867301 2.484335 0.000000 16 C 3.159873 3.096078 1.394662 3.834274 4.483827 17 C 3.561995 3.640717 1.396149 3.620047 4.910186 18 C 3.670694 4.427424 5.898390 4.273305 2.218159 19 C 4.437438 4.399726 2.449967 4.852047 5.820569 20 C 4.736071 4.805317 2.440511 4.677354 6.162065 21 C 4.891696 2.531991 3.598982 6.106005 5.423366 22 C 3.911302 4.563754 6.183121 4.754483 2.436720 23 C 5.067112 5.086687 2.796763 5.183709 6.521458 24 C 4.933953 5.543788 7.032005 5.322548 3.580382 25 C 5.633453 3.472783 4.210940 6.556561 6.140370 26 C 6.164381 6.685243 8.328171 6.595638 4.727020 27 C 5.209630 5.785464 7.039612 5.364993 4.114396 28 C 7.353958 7.809128 9.428932 7.668577 5.973148 29 C 6.571066 7.051439 8.307957 6.635044 5.499450 30 C 7.534304 7.974404 9.425697 7.691108 6.301630 31 C 8.908446 9.295423 10.723883 8.996532 7.712265 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140378 2.573197 34 H 2.759438 1.090118 2.832223 4.230137 3.107021 35 H 2.161937 4.171018 3.544621 1.090888 2.736751 36 H 2.170837 4.236393 2.700588 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217836 2.404951 2.735694 3.771432 3.741288 39 H 3.746714 3.873324 2.128295 3.621136 4.934114 40 H 5.150161 5.083100 3.426089 5.633020 6.461776 41 H 5.619021 5.714861 3.426162 5.380437 7.020254 42 H 5.078938 2.872483 3.903492 6.380751 5.604761 43 H 4.946233 5.441154 7.184531 5.796177 3.496980 44 H 6.482102 4.455649 5.010253 7.272323 6.979281 45 H 6.352396 6.867336 8.598817 6.902635 4.858221 46 H 4.552309 5.179764 6.189270 4.603355 3.702324 47 H 8.295295 8.715208 10.415132 8.644111 6.871678 48 H 7.033781 7.480777 8.555492 6.964739 6.130227 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631932 6.808523 0.000000 19 C 1.384411 2.782277 7.990680 0.000000 20 C 2.757058 1.390845 8.142819 2.423864 0.000000 21 C 3.720205 4.288942 6.806582 4.478961 4.968631 22 C 6.648109 7.285485 1.372740 7.999752 8.550136 23 C 2.367919 2.385909 8.639042 1.386727 1.385781 24 C 7.903849 7.786321 1.469629 9.254927 9.154906 25 C 4.861503 4.328640 7.237767 5.529088 5.053325 26 C 9.117618 9.145212 2.510049 10.482706 10.510225 27 C 8.097949 7.561365 2.478921 9.399779 8.933416 28 C 10.310574 10.136677 3.778514 11.668280 11.514809 29 C 9.417362 8.728054 3.758380 10.702028 10.089655 30 C 10.451008 9.955834 4.270742 11.774007 11.330051 31 C 11.795467 11.172375 5.699780 13.103957 12.536808 32 H 2.737329 3.840785 4.307102 3.963159 4.805920 33 H 4.134279 4.488498 3.602862 5.466098 5.744433 34 H 2.891727 4.130456 4.755237 4.170800 5.125255 35 H 4.566245 3.837871 4.079911 5.586685 4.992756 36 H 3.377540 2.988430 5.339508 4.157665 3.834862 37 H 4.549277 4.619433 4.296250 5.509132 5.565851 38 H 4.019686 2.911164 4.912685 5.076481 4.230145 39 H 3.350049 1.084238 6.598169 3.866425 2.150025 40 H 2.152632 3.865596 8.642469 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644257 4.777217 7.078311 4.329996 5.335718 43 H 7.566083 8.324829 2.218450 8.906870 9.576059 44 H 5.749539 4.879492 7.945277 6.311809 5.509597 45 H 9.243658 9.539386 2.743481 10.610955 10.878270 46 H 7.330875 6.597846 2.663345 8.588067 7.958803 47 H 11.244274 11.168484 4.655469 12.610662 12.545270 48 H 9.755301 8.808466 4.626447 10.985269 10.136998 21 22 23 24 25 21 C 0.000000 22 C 6.859663 0.000000 23 C 5.029948 8.838846 0.000000 24 C 7.794581 2.538646 9.791059 0.000000 25 C 2.086570 7.652985 5.590005 7.924530 0.000000 26 C 8.852604 3.030024 11.093486 1.402127 9.055819 27 C 7.936184 3.772592 9.744833 1.401826 7.709605 28 C 9.883995 4.412454 12.195320 2.423650 9.872909 29 C 9.069481 4.954930 10.977527 2.423792 8.649638 30 C 9.987224 5.218171 12.148562 2.801347 9.692590 31 C 11.211027 6.623677 13.417966 4.230404 10.765432 32 H 4.929348 4.213961 4.830001 5.685373 6.023655 33 H 3.208298 3.810958 6.127739 4.619792 3.868350 34 H 2.646650 4.575527 5.115142 6.014888 4.133099 35 H 6.382240 4.856909 5.738611 4.878530 6.504968 36 H 6.127424 5.779517 4.325398 6.384892 6.556324 37 H 6.989398 4.637635 5.936473 5.353071 7.577071 38 H 3.679609 5.651637 5.129461 5.596228 3.147046 39 H 4.684171 7.266553 3.374083 7.406548 4.284258 40 H 4.983911 8.500550 2.161516 9.970635 6.271220 41 H 5.760220 9.423679 2.143443 9.829092 5.527611 42 H 1.081255 6.924622 5.119652 8.182910 3.146343 43 H 7.595586 1.080581 9.809714 2.947933 8.457554 44 H 3.131922 8.474909 6.178958 8.491110 1.081304 45 H 9.020237 2.734641 11.339586 2.163449 9.450508 46 H 7.315830 4.032626 8.835680 2.144818 6.982206 47 H 10.746597 5.075062 13.187777 3.407519 10.795520 48 H 9.384449 5.896534 11.128811 3.407726 8.735603 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400824 0.000000 31 C 3.717166 3.718732 2.451874 2.452962 1.429058 32 H 6.806541 6.133298 8.072626 7.511666 8.386582 33 H 5.709746 4.911686 6.804967 6.148472 6.999050 34 H 7.048153 6.464245 8.264032 7.770639 8.588557 35 H 6.211581 4.667469 7.149920 5.852112 7.001037 36 H 7.676310 6.349092 8.732423 7.586766 8.698678 37 H 6.506726 5.546807 7.603079 6.796009 7.734544 38 H 6.924797 5.236981 7.774027 6.310477 7.511444 39 H 8.794834 7.002217 9.678294 8.076373 9.363725 40 H 11.139582 10.224139 12.374204 11.553829 12.569818 41 H 11.209316 9.477717 12.141174 10.556070 11.849049 42 H 9.172719 8.486809 10.285290 9.676737 10.519865 43 H 2.924128 4.318475 4.259327 5.319264 5.300023 44 H 9.621285 8.125666 10.326259 8.943254 10.019421 45 H 1.085173 3.402969 2.131248 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406917 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314957 3.267284 0.000000 34 H 9.949148 2.606436 1.780764 0.000000 35 H 8.242529 3.058884 4.237524 4.730087 0.000000 36 H 9.976700 2.501384 4.709219 4.529977 1.776824 37 H 9.043319 2.479275 4.850796 4.872646 1.774743 38 H 8.676917 4.031683 2.579977 3.457967 3.467103 39 H 10.511528 4.295910 4.523058 4.587547 3.519178 40 H 13.926538 4.492678 6.144102 4.649962 6.461700 41 H 12.992841 5.783571 6.598871 6.127119 5.550917 42 H 11.790429 4.886854 3.595795 2.547119 6.814278 43 H 6.634994 5.148145 4.651346 5.356372 5.914044 44 H 10.994622 6.956053 4.761088 5.185179 7.101983 45 H 4.581163 6.839948 5.913807 7.067203 6.678424 46 H 4.599324 5.561061 4.424204 5.957949 3.807699 47 H 2.672071 8.952581 7.694200 9.104371 8.170317 48 H 2.674058 8.040038 6.640486 8.296760 6.068929 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972038 4.807060 0.000000 39 H 3.126649 4.676646 2.427345 0.000000 40 H 4.968816 6.162078 6.053179 4.949699 0.000000 41 H 4.497177 6.266443 4.782458 2.502806 4.297323 42 H 6.390997 7.161927 4.508359 5.347395 4.613554 43 H 6.816742 5.600462 6.645061 8.327400 9.339361 44 H 7.239609 8.323977 3.672054 4.670911 7.088238 45 H 7.989435 6.720146 7.451769 9.301060 11.178753 46 H 5.514358 4.931818 4.326897 5.982599 9.464941 47 H 9.719801 8.518064 8.804410 10.736514 13.278709 48 H 7.830778 7.208376 6.398099 8.050673 11.895071 41 42 43 44 45 41 H 0.000000 42 H 6.216464 0.000000 43 H 10.468829 7.588580 0.000000 44 H 5.794823 4.163030 9.281429 0.000000 45 H 11.648694 9.217411 2.264292 10.098661 0.000000 46 H 8.457033 7.930690 4.785630 7.373611 4.294284 47 H 13.193120 11.100775 4.711439 11.255801 2.455786 48 H 10.499123 10.081743 6.340768 8.909318 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301533 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757886 0.0627439 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6971992882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000003 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2404 723. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001309 -0.000001144 2 9 0.000000135 -0.000001122 -0.000000487 3 9 -0.000000235 0.000000328 -0.000000148 4 8 -0.000000265 0.000000652 0.000000082 5 7 -0.000000527 -0.000000469 0.000001411 6 7 -0.000000065 -0.000000082 -0.000000600 7 7 -0.000000074 0.000000014 0.000001608 8 7 -0.000000210 -0.000000531 0.000002323 9 7 -0.000000192 0.000001391 0.000000094 10 6 0.000000090 -0.000000147 0.000000239 11 6 0.000000087 -0.000000098 -0.000000571 12 6 0.000000008 -0.000000512 0.000000481 13 6 -0.000000228 0.000000093 -0.000000311 14 6 0.000000118 0.000000383 -0.000001343 15 6 0.000000265 -0.000000479 -0.000000651 16 6 0.000000211 -0.000000519 -0.000000045 17 6 0.000000081 0.000000754 0.000000371 18 6 -0.000000192 -0.000000386 -0.000000864 19 6 0.000000133 -0.000000401 -0.000000119 20 6 -0.000000168 0.000000846 0.000000084 21 6 0.000000357 -0.000001266 0.000001773 22 6 0.000000305 -0.000001281 -0.000000496 23 6 0.000000174 0.000000339 -0.000000226 24 6 0.000000162 -0.000000019 -0.000000546 25 6 -0.000000260 0.000000075 0.000002174 26 6 0.000000419 -0.000000363 -0.000000557 27 6 -0.000000054 0.000000750 -0.000000429 28 6 0.000000055 0.000000041 -0.000000708 29 6 0.000000280 0.000001076 0.000000108 30 6 0.000000070 0.000000744 -0.000000274 31 6 -0.000000558 0.000000938 0.000000141 32 1 0.000000218 -0.000000666 -0.000000996 33 1 -0.000000086 -0.000000591 0.000000681 34 1 0.000000082 -0.000001212 0.000000309 35 1 -0.000000013 0.000000903 -0.000001054 36 1 0.000000093 0.000000659 -0.000001280 37 1 0.000000131 0.000000341 -0.000001818 38 1 0.000000031 0.000000685 0.000000764 39 1 -0.000000166 0.000001163 0.000000298 40 1 0.000000114 -0.000000890 -0.000000348 41 1 -0.000000193 0.000001387 0.000000168 42 1 -0.000000055 -0.000001357 0.000001415 43 1 0.000000359 -0.000001557 -0.000000801 44 1 -0.000000316 0.000000483 0.000002586 45 1 0.000000144 -0.000001012 -0.000000749 46 1 -0.000000110 0.000000946 -0.000000159 47 1 0.000000004 -0.000000313 -0.000000547 48 1 -0.000000239 0.000001593 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002586 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000086 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= 5.00D-11 DEPred=-2.91D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00123 0.00242 0.00293 0.00363 0.00550 Eigenvalues --- 0.00601 0.00970 0.01231 0.01459 0.01514 Eigenvalues --- 0.01805 0.01907 0.02008 0.02066 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02184 Eigenvalues --- 0.02199 0.02207 0.02212 0.02238 0.02249 Eigenvalues --- 0.02260 0.02275 0.02281 0.02299 0.02463 Eigenvalues --- 0.02494 0.02520 0.02699 0.02891 0.03922 Eigenvalues --- 0.04866 0.04948 0.05414 0.05561 0.05634 Eigenvalues --- 0.05711 0.05860 0.06085 0.06570 0.06593 Eigenvalues --- 0.06993 0.08221 0.08388 0.09320 0.12569 Eigenvalues --- 0.14580 0.15066 0.15404 0.15982 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16016 Eigenvalues --- 0.16077 0.16104 0.16215 0.17029 0.17208 Eigenvalues --- 0.17916 0.19001 0.20539 0.22058 0.22335 Eigenvalues --- 0.22718 0.23190 0.23272 0.23926 0.24180 Eigenvalues --- 0.24509 0.24716 0.24961 0.25026 0.25155 Eigenvalues --- 0.25255 0.25717 0.25879 0.26814 0.27119 Eigenvalues --- 0.28244 0.28859 0.29718 0.30972 0.31746 Eigenvalues --- 0.32416 0.33154 0.33764 0.34457 0.34497 Eigenvalues --- 0.34528 0.34564 0.34786 0.35206 0.35313 Eigenvalues --- 0.35406 0.35433 0.35475 0.35535 0.35560 Eigenvalues --- 0.35609 0.35637 0.35819 0.35931 0.36076 Eigenvalues --- 0.36262 0.41261 0.41983 0.42505 0.43023 Eigenvalues --- 0.43144 0.44770 0.45261 0.45702 0.46436 Eigenvalues --- 0.46776 0.47340 0.47629 0.47701 0.47815 Eigenvalues --- 0.48864 0.49586 0.50002 0.50733 0.52635 Eigenvalues --- 0.53730 0.54515 0.55922 0.56987 0.61552 Eigenvalues --- 0.64402 0.68151 1.26675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.04416528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40835 0.59165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 -0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 -0.00000 0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94493 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 -0.00000 0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 -0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 -0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 -0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 -0.00000 0.00000 2.11131 A50 2.12273 0.00000 -0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 -0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A59 2.25253 0.00000 -0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 -0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07354 0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 -0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 -0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 -0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 -0.00000 -0.00000 -0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13260 D5 -2.79618 0.00000 0.00001 0.00000 0.00001 -2.79617 D6 -0.71619 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00000 0.00000 3.14043 D26 0.00885 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D30 -0.90734 0.00000 0.00000 0.00000 0.00001 -0.90733 D31 1.25610 0.00000 0.00000 0.00000 0.00001 1.25610 D32 -2.97755 0.00000 0.00000 0.00000 0.00001 -2.97754 D33 -2.97795 -0.00000 0.00000 0.00000 0.00000 -2.97794 D34 -0.81451 -0.00000 0.00000 0.00000 0.00000 -0.81451 D35 1.23503 0.00000 0.00000 0.00000 0.00001 1.23503 D36 1.18913 0.00000 0.00000 0.00000 0.00001 1.18914 D37 -2.93062 -0.00000 0.00000 0.00000 0.00001 -2.93061 D38 -0.88108 0.00000 0.00000 0.00000 0.00001 -0.88107 D39 1.17210 -0.00000 -0.00000 -0.00000 -0.00001 1.17210 D40 -0.91221 0.00000 -0.00000 -0.00000 -0.00001 -0.91222 D41 -3.01295 0.00000 -0.00000 -0.00000 -0.00001 -3.01295 D42 -3.05993 -0.00000 -0.00000 -0.00000 -0.00000 -3.05994 D43 1.13894 0.00000 -0.00000 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0.00000 0.00000 1.06422 D62 -1.02694 0.00000 0.00000 0.00000 0.00000 -1.02694 D63 1.93048 0.00000 0.00002 0.00001 0.00003 1.93051 D64 -1.23585 0.00000 0.00002 0.00001 0.00002 -1.23582 D65 -2.17805 0.00000 0.00002 0.00001 0.00003 -2.17803 D66 0.93880 0.00000 0.00002 0.00001 0.00002 0.93883 D67 -0.10806 0.00000 0.00002 0.00001 0.00002 -0.10804 D68 3.00879 0.00000 0.00002 0.00001 0.00002 3.00882 D69 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 0.00000 -0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 0.00000 -0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 0.00000 0.00000 -0.00000 0.00000 0.00222 D80 -3.13917 0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 -0.00000 -0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 -0.00000 -0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 -0.00000 -0.00000 -0.00000 -0.00000 0.00213 D86 -3.13457 0.00000 0.00001 -0.00000 0.00001 -3.13456 D87 3.13830 -0.00000 -0.00000 -0.00000 -0.00001 3.13829 D88 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D89 -3.03805 0.00000 0.00006 -0.00000 0.00005 -3.03800 D90 0.10431 0.00000 0.00006 -0.00000 0.00005 0.10436 D91 0.10917 0.00000 0.00006 -0.00000 0.00006 0.10923 D92 -3.03165 0.00000 0.00006 -0.00000 0.00006 -3.03159 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01395 0.00000 0.00001 -0.00000 0.00001 0.01396 D103 0.00488 -0.00000 0.00000 -0.00000 0.00000 0.00488 D104 -3.12840 0.00000 0.00001 -0.00000 0.00001 -3.12840 D105 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D107 -0.00401 -0.00000 -0.00000 0.00000 -0.00000 -0.00401 D108 3.13959 0.00000 -0.00000 0.00000 -0.00000 3.13958 D109 -0.00242 0.00000 -0.00000 0.00000 -0.00000 -0.00243 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13098 0.00000 -0.00001 0.00000 -0.00001 3.13097 D112 -0.00671 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.092862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721247 2.571817 2 9 0 -3.563303 -1.081517 1.750253 3 9 0 -7.003146 -1.086611 -1.416462 4 8 0 -0.861110 0.263023 -1.266417 5 7 0 -2.108796 2.032586 0.713281 6 7 0 1.543382 -1.030780 0.240095 7 7 0 -1.804684 2.730440 -0.400514 8 7 0 -3.487979 3.731860 0.714521 9 7 0 8.626451 0.976589 -1.667286 10 6 0 -1.548773 -0.219156 -0.143083 11 6 0 -0.888387 -1.573939 0.260451 12 6 0 -1.411879 0.799739 1.011148 13 6 0 -3.027572 -0.455751 -0.472383 14 6 0 -0.801917 -2.522855 -0.936011 15 6 0 0.473209 -1.397042 0.874657 16 6 0 -3.961895 -0.872444 0.475503 17 6 0 -3.506025 -0.265220 -1.770078 18 6 0 2.642918 -0.977241 1.065329 19 6 0 -5.298925 -1.091094 0.190663 20 6 0 -4.839358 -0.472329 -2.107390 21 6 0 -3.115114 2.640395 1.360368 22 6 0 2.394472 -1.319060 2.371411 23 6 0 -5.715842 -0.882085 -1.115288 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661457 3.737623 -0.355460 26 6 0 5.118838 -0.609013 1.251271 27 6 0 3.995118 -0.122760 -0.828468 28 6 0 6.325090 -0.212437 0.699474 29 6 0 5.196998 0.275441 -1.390864 30 6 0 6.371541 0.234037 -0.628604 31 6 0 7.614830 0.643468 -1.202020 32 1 0 -1.536540 -2.017191 1.023368 33 1 0 -0.351222 1.024851 1.150461 34 1 0 -1.821702 0.405566 1.941217 35 1 0 -0.139620 -2.106751 -1.696442 36 1 0 -1.790435 -2.680080 -1.375182 37 1 0 -0.406714 -3.491399 -0.618888 38 1 0 -1.041928 1.220500 -1.327629 39 1 0 -2.795741 0.047142 -2.527375 40 1 0 -5.987949 -1.412746 0.962332 41 1 0 -5.199578 -0.321570 -3.118696 42 1 0 -3.531536 2.262165 2.283757 43 1 0 3.077075 -1.351392 3.208467 44 1 0 -2.680773 4.500110 -1.121919 45 1 0 5.103964 -0.961100 2.277630 46 1 0 3.079675 -0.093646 -1.408920 47 1 0 7.235619 -0.248621 1.288028 48 1 0 5.233739 0.620499 -2.418761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067097 3.590062 6.182221 2.933816 0.000000 6 N 2.560281 5.325541 8.705771 3.118507 4.790253 7 N 5.927947 4.716944 6.528861 2.779975 1.349082 8 N 7.147245 4.924125 6.333652 4.780939 2.188533 9 N 9.349040 12.825970 15.767182 9.522799 11.046618 10 C 3.857074 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665042 2.951954 6.380743 2.403895 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905472 14 C 3.915705 4.113237 6.383484 2.806027 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295945 16 C 5.219828 1.351878 3.588121 3.733422 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244772 9.960813 4.387882 5.635759 19 C 6.524275 2.333409 2.342486 4.863221 4.495267 20 C 7.390009 4.108629 2.353020 4.132122 4.656903 21 C 5.947516 3.769021 6.059551 4.199098 1.341949 22 C 1.711967 5.994777 10.134951 5.131822 5.853405 23 C 7.483949 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620264 11.117793 5.178967 6.584047 25 C 7.067909 5.335866 6.576414 4.017951 2.086813 26 C 4.704571 8.709295 12.421248 6.546677 7.714025 27 C 4.969550 8.043553 11.056064 4.891174 6.654342 28 C 6.078417 9.981972 13.523433 7.465404 8.727586 29 C 6.287439 9.404830 12.275967 6.059399 7.803180 30 C 6.763993 10.300038 13.462804 7.260778 8.772204 31 C 8.189154 11.689404 14.721562 8.484719 10.007344 32 H 2.771179 2.347684 6.058262 3.301317 4.101747 33 H 3.279878 3.887674 7.436092 2.584892 2.072613 34 H 3.390615 2.298056 6.352005 3.351413 2.058505 35 H 4.375481 4.965120 6.944571 2.514220 5.178661 36 H 4.786864 3.932787 5.450982 3.088257 5.164518 37 H 3.825545 4.624329 7.066261 3.836855 5.931793 38 H 5.200370 4.596736 6.392713 0.976322 2.441927 39 H 6.453550 4.490114 4.496863 2.319357 3.862088 40 H 6.927117 2.570883 2.606847 5.836095 5.194244 41 H 8.345638 5.192454 2.595332 4.753419 5.457016 42 H 5.849631 3.386126 6.079309 4.871496 2.131499 43 H 2.447901 6.803958 11.093735 6.175777 6.676116 44 H 8.004246 6.338990 7.069732 4.613562 3.127904 45 H 4.436945 8.684132 12.658759 7.045626 7.964499 46 H 4.894650 7.421956 10.131600 3.959458 5.995401 47 H 6.780631 10.840853 14.517539 8.505527 9.635992 48 H 7.110598 9.882585 12.395974 6.213121 8.106571 6 7 8 9 10 6 N 0.000000 7 N 5.076091 0.000000 8 N 6.944236 2.253803 0.000000 9 N 7.605097 10.653135 12.650057 0.000000 10 C 3.219780 2.971847 4.484031 10.358001 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560743 2.423776 3.604929 10.391023 1.545683 13 C 4.661749 3.413566 4.376848 11.802358 1.533383 14 C 3.018268 5.374886 7.004330 10.083402 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512582 4.289724 4.634796 12.902594 2.575382 17 C 5.488478 3.707323 4.706401 12.196296 2.545599 18 C 1.375811 5.973002 7.738643 6.862020 4.427778 19 C 6.842752 5.211845 5.178304 14.200120 3.864622 20 C 6.823630 4.730792 5.240669 13.550686 3.840645 21 C 6.036069 2.196825 1.321908 12.239252 3.590379 22 C 2.313000 6.458710 7.928449 7.772944 4.804336 23 C 7.386170 5.372001 5.440594 14.472759 4.330026 24 C 2.450739 6.681805 8.582102 5.392649 5.533339 25 C 6.385376 1.323068 1.352047 11.694489 4.115735 26 C 3.739552 7.862283 9.654459 4.830679 6.822994 27 C 2.824418 6.477777 8.557783 4.833367 5.586928 28 C 4.872929 8.715717 10.576106 3.508789 7.918817 29 C 4.208936 7.485410 9.581665 3.511292 6.878009 30 C 5.066115 8.551883 10.547459 2.591305 7.948112 31 C 6.461059 9.681173 11.682622 1.162248 9.264830 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940053 2.725273 4.166196 9.409604 2.157531 34 H 4.034935 3.299853 3.917332 11.068481 2.192961 35 H 2.782155 5.277336 7.149379 9.292569 2.821640 36 H 4.055076 5.497627 6.954242 11.043915 2.762718 37 H 3.255054 6.380696 7.965403 10.132134 3.498323 38 H 3.769596 1.929056 4.057151 9.677418 1.932007 39 H 5.258213 3.564521 4.956432 11.492176 2.703829 40 H 7.575518 6.043430 5.725227 15.040097 4.727884 41 H 7.566503 5.313057 5.835531 13.962482 4.710960 42 H 6.385518 3.225928 2.150441 12.848350 3.997231 43 H 3.356522 7.315577 8.669437 7.745195 5.823514 44 H 7.091496 2.102305 2.148093 11.856051 4.950860 45 H 4.102943 8.278245 9.914064 5.632488 7.118232 46 H 2.440833 5.731432 7.891614 5.654987 4.800065 47 H 5.840505 9.667112 11.452890 3.488472 8.900252 48 H 4.838901 7.620011 9.775806 3.493138 7.203207 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561997 3.640715 1.396149 3.620053 4.910188 18 C 3.670694 4.427411 5.898387 4.273309 2.218158 19 C 4.437438 4.399724 2.449967 4.852053 5.820566 20 C 4.736073 4.805315 2.440510 4.677362 6.162067 21 C 4.891701 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563763 6.183124 4.754478 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543762 7.031999 5.322559 3.580382 25 C 5.633454 3.472783 4.210950 6.556562 6.140367 26 C 6.164378 6.685245 8.328173 6.595629 4.727018 27 C 5.209634 5.785396 7.039592 5.365032 4.114398 28 C 7.353957 7.809118 9.428930 7.668577 5.973147 29 C 6.571070 7.051369 8.307936 6.635083 5.499451 30 C 7.534306 7.974361 9.425685 7.691128 6.301630 31 C 8.908447 9.295376 10.723869 8.996554 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090118 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746715 3.873322 2.128294 3.621141 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619024 5.714859 3.426162 5.380445 7.020258 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441166 7.184535 5.796171 3.496980 44 H 6.482102 4.455649 5.010262 7.272323 6.979277 45 H 6.352390 6.867367 8.598826 6.902607 4.858216 46 H 4.552317 5.179664 6.189240 4.603418 3.702328 47 H 8.295292 8.715213 10.415135 8.644101 6.871676 48 H 7.033787 7.480684 8.555463 6.964794 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808525 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142821 2.423865 0.000000 21 C 3.720223 4.288952 6.806560 4.478979 4.968643 22 C 6.648107 7.285491 1.372740 7.999749 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903838 7.786320 1.469629 9.254919 9.154907 25 C 4.861518 4.328648 7.237747 5.529104 5.053336 26 C 9.117616 9.145218 2.510049 10.482704 10.510231 27 C 8.097927 7.561354 2.478921 9.399763 8.933410 28 C 10.310569 10.136681 3.778514 11.668276 11.514813 29 C 9.417340 8.728043 3.758380 10.702012 10.089649 30 C 10.450993 9.955829 4.270742 11.773995 11.330050 31 C 11.795450 11.172369 5.699779 13.103944 12.536806 32 H 2.737325 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130450 4.755225 4.170793 5.125248 35 H 4.566251 3.837882 4.079913 5.586695 4.992770 36 H 3.377547 2.988434 5.339510 4.157674 3.834870 37 H 4.549278 4.619437 4.296259 5.509135 5.565856 38 H 4.019690 2.911169 4.912678 5.076486 4.230151 39 H 3.350049 1.084238 6.598174 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912952 3.399102 1.084079 42 H 3.644278 4.777228 7.078290 4.330018 5.335731 43 H 7.566081 8.324836 2.218450 8.906867 9.576064 44 H 5.749553 4.879500 7.945257 6.311826 5.509609 45 H 9.243663 9.539397 2.743479 10.610958 10.878278 46 H 7.330845 6.597827 2.663345 8.588045 7.958791 47 H 11.244273 11.168492 4.655468 12.610661 12.545277 48 H 9.755271 8.808448 4.626447 10.985247 10.136987 21 22 23 24 25 21 C 0.000000 22 C 6.859667 0.000000 23 C 5.029963 8.838846 0.000000 24 C 7.794540 2.538645 9.791056 0.000000 25 C 2.086570 7.652992 5.590019 7.924487 0.000000 26 C 8.852600 3.030025 11.093487 1.402127 9.055817 27 C 7.936083 3.772589 9.744823 1.401826 7.709493 28 C 9.883970 4.412454 12.195320 2.423649 9.872886 29 C 9.069371 4.954927 10.977517 2.423792 8.649513 30 C 9.987151 5.218169 12.148556 2.801346 9.692511 31 C 11.210943 6.623675 13.417960 4.230403 10.765340 32 H 4.929358 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810967 6.127738 4.619759 3.868348 34 H 2.646651 4.575535 5.115134 6.014865 4.133100 35 H 6.382245 4.856903 5.738623 4.878539 6.504967 36 H 6.127435 5.779514 4.325408 6.384901 6.556327 37 H 6.989405 4.637627 5.936478 5.353092 7.577072 38 H 3.679610 5.651647 5.129467 5.596209 3.147046 39 H 4.684175 7.266562 3.374083 7.406550 4.284261 40 H 4.983931 8.500545 2.161516 9.970625 6.271238 41 H 5.760229 9.423686 2.143443 9.829097 5.527620 42 H 1.081255 6.924624 5.119669 8.182869 3.146343 43 H 7.595593 1.080581 9.809715 2.947932 8.457565 44 H 3.131922 8.474916 6.178973 8.491067 1.081304 45 H 9.020275 2.734644 11.339591 2.163449 9.450551 46 H 7.315692 4.032623 8.835665 2.144818 6.982048 47 H 10.746595 5.075063 13.187780 3.407519 10.795523 48 H 9.384302 5.896531 11.128797 3.407726 8.735433 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133303 8.072624 7.511671 8.386584 33 H 5.709748 4.911602 6.804954 6.148389 6.999000 34 H 7.048155 6.464184 8.264022 7.770576 8.588518 35 H 6.211571 4.667511 7.149917 5.852154 7.001056 36 H 7.676302 6.349126 8.732422 7.586802 8.698696 37 H 6.506717 5.546872 7.603082 6.796074 7.734580 38 H 6.924802 5.236921 7.774021 6.310414 7.511409 39 H 8.794843 7.002208 9.678300 8.076364 9.363724 40 H 11.139578 10.224121 12.374198 11.553811 12.569804 41 H 11.209324 9.477716 12.141182 10.556070 11.849053 42 H 9.172713 8.486715 10.285265 9.676632 10.519795 43 H 2.924131 4.318470 4.259327 5.319258 5.300020 44 H 9.621283 8.125549 10.326235 8.943122 10.019337 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314902 3.267285 0.000000 34 H 9.949104 2.606438 1.780764 0.000000 35 H 8.242551 3.058884 4.237519 4.730085 0.000000 36 H 9.976721 2.501385 4.709216 4.529978 1.776824 37 H 9.043359 2.479274 4.850793 4.872645 1.774743 38 H 8.676877 4.031684 2.579978 3.457965 3.467100 39 H 10.511525 4.295909 4.523059 4.587541 3.519188 40 H 13.926523 4.492675 6.144100 4.649956 6.461709 41 H 12.992844 5.783569 6.598872 6.127112 5.550932 42 H 11.790348 4.886868 3.595790 2.547121 6.814287 43 H 6.634989 5.148145 4.651359 5.356383 5.914037 44 H 10.994523 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839941 5.913844 7.067234 6.678393 46 H 4.599323 5.561069 4.424084 5.957863 3.807771 47 H 2.672071 8.952578 7.694206 9.104377 8.170304 48 H 2.674057 8.040045 6.640379 8.296677 6.068988 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126648 4.676649 2.427348 0.000000 40 H 4.968827 6.162081 6.053184 4.949699 0.000000 41 H 4.497184 6.266450 4.782463 2.502806 4.297323 42 H 6.391014 7.161938 4.508362 5.347402 4.613578 43 H 6.816737 5.600453 6.645072 8.327410 9.339355 44 H 7.239611 8.323977 3.672052 4.670914 7.088257 45 H 7.989409 6.720104 7.451795 9.301073 11.178753 46 H 5.514413 4.931916 4.326800 5.982582 9.464918 47 H 9.719790 8.518051 8.804417 10.736525 13.278706 48 H 7.830829 7.208464 6.398012 8.050657 11.895048 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468835 7.588585 0.000000 44 H 5.794833 4.163030 9.281440 0.000000 45 H 11.648704 9.217447 2.264302 10.098706 0.000000 46 H 8.457028 7.930562 4.785624 7.373447 4.294284 47 H 13.193129 11.100772 4.711441 11.255803 2.455788 48 H 10.499119 10.081606 6.340761 8.909134 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757877 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6977492021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2088. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3062 357. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000001371 -0.000000962 2 9 0.000000150 -0.000001161 -0.000000323 3 9 -0.000000116 0.000000346 -0.000000146 4 8 -0.000000143 0.000000684 0.000000278 5 7 -0.000000235 -0.000000364 0.000001331 6 7 -0.000000124 -0.000000137 -0.000000585 7 7 -0.000000211 0.000000012 0.000001731 8 7 -0.000000351 -0.000000622 0.000002425 9 7 -0.000000203 0.000001359 0.000000091 10 6 -0.000000072 -0.000000020 0.000000050 11 6 0.000000130 -0.000000215 -0.000000709 12 6 0.000000027 -0.000000609 0.000000589 13 6 -0.000000113 0.000000055 -0.000000096 14 6 0.000000091 0.000000483 -0.000001293 15 6 0.000000219 -0.000000391 -0.000000795 16 6 0.000000212 -0.000000430 -0.000000348 17 6 0.000000020 0.000000744 0.000000302 18 6 0.000000066 -0.000000414 -0.000000753 19 6 0.000000081 -0.000000433 -0.000000151 20 6 -0.000000027 0.000000884 0.000000033 21 6 0.000000106 -0.000001096 0.000001658 22 6 0.000000192 -0.000001174 -0.000000658 23 6 -0.000000022 0.000000265 -0.000000072 24 6 0.000000088 -0.000000040 -0.000000502 25 6 -0.000000047 0.000000042 0.000002087 26 6 0.000000227 -0.000000375 -0.000000533 27 6 -0.000000033 0.000000698 -0.000000354 28 6 0.000000081 0.000000045 -0.000000591 29 6 0.000000051 0.000001040 -0.000000045 30 6 -0.000000030 0.000000706 -0.000000208 31 6 -0.000000234 0.000001053 0.000000011 32 1 0.000000201 -0.000000653 -0.000000973 33 1 -0.000000042 -0.000000655 0.000000633 34 1 0.000000122 -0.000001134 0.000000323 35 1 -0.000000013 0.000000876 -0.000001057 36 1 0.000000096 0.000000635 -0.000001290 37 1 0.000000158 0.000000301 -0.000001829 38 1 -0.000000113 0.000000610 0.000000755 39 1 -0.000000198 0.000001193 0.000000257 40 1 0.000000114 -0.000000880 -0.000000361 41 1 -0.000000191 0.000001388 0.000000165 42 1 0.000000013 -0.000001413 0.000001423 43 1 0.000000309 -0.000001573 -0.000000815 44 1 -0.000000349 0.000000502 0.000002619 45 1 0.000000163 -0.000000963 -0.000000746 46 1 -0.000000104 0.000000921 -0.000000170 47 1 0.000000042 -0.000000295 -0.000000513 48 1 -0.000000203 0.000001580 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002619 RMS 0.000000729 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 0.000000042 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= -3.46D-11 DEPred=-4.09D-11 R= 8.44D-01 Trust test= 8.44D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00117 0.00198 0.00298 0.00363 0.00562 Eigenvalues --- 0.00620 0.00970 0.01245 0.01461 0.01514 Eigenvalues --- 0.01804 0.01908 0.02014 0.02066 0.02074 Eigenvalues --- 0.02136 0.02144 0.02175 0.02175 0.02185 Eigenvalues --- 0.02199 0.02209 0.02213 0.02239 0.02249 Eigenvalues --- 0.02262 0.02277 0.02283 0.02299 0.02463 Eigenvalues --- 0.02491 0.02520 0.02695 0.02893 0.03926 Eigenvalues --- 0.04904 0.04954 0.05429 0.05562 0.05634 Eigenvalues --- 0.05714 0.05877 0.06095 0.06569 0.06603 Eigenvalues --- 0.07010 0.08236 0.08390 0.09329 0.12637 Eigenvalues --- 0.14685 0.15178 0.15461 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16011 0.16017 Eigenvalues --- 0.16077 0.16106 0.16225 0.17051 0.17158 Eigenvalues --- 0.17929 0.19016 0.20572 0.22059 0.22342 Eigenvalues --- 0.22725 0.23232 0.23335 0.23956 0.24189 Eigenvalues --- 0.24505 0.24720 0.24963 0.25034 0.25179 Eigenvalues --- 0.25260 0.25738 0.25881 0.26818 0.27157 Eigenvalues --- 0.28330 0.28882 0.29717 0.31059 0.31699 Eigenvalues --- 0.32419 0.33187 0.33759 0.34461 0.34510 Eigenvalues --- 0.34538 0.34574 0.34792 0.35216 0.35367 Eigenvalues --- 0.35404 0.35436 0.35464 0.35539 0.35564 Eigenvalues --- 0.35609 0.35632 0.35842 0.35969 0.36124 Eigenvalues --- 0.36255 0.41329 0.42025 0.42518 0.43017 Eigenvalues --- 0.43183 0.44924 0.45442 0.45704 0.46426 Eigenvalues --- 0.46770 0.47289 0.47633 0.47745 0.47834 Eigenvalues --- 0.48858 0.49582 0.49797 0.50738 0.52607 Eigenvalues --- 0.53772 0.54468 0.56068 0.57009 0.61642 Eigenvalues --- 0.64410 0.68240 1.26803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.45399427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77899 0.22101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 -0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 -0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 -0.00000 0.00000 -0.00000 2.62054 R35 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 -0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 -0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 -0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 -0.00000 0.00000 -0.00000 1.56224 A2 1.87188 0.00000 -0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 -0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 -0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96777 -0.00000 -0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 -0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 -0.00000 0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 -0.00000 0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 -0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 0.00000 -0.00000 0.00000 0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 0.00000 -0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 0.00000 2.06773 A52 2.12243 0.00000 -0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 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D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.306379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721229 2.571821 2 9 0 -3.563308 -1.081524 1.750248 3 9 0 -7.003140 -1.086618 -1.416479 4 8 0 -0.861108 0.263035 -1.266407 5 7 0 -2.108808 2.032586 0.713292 6 7 0 1.543385 -1.030777 0.240095 7 7 0 -1.804694 2.730446 -0.400498 8 7 0 -3.488000 3.731852 0.714533 9 7 0 8.626460 0.976558 -1.667300 10 6 0 -1.548773 -0.219150 -0.143078 11 6 0 -0.888385 -1.573932 0.260453 12 6 0 -1.411886 0.799741 1.011157 13 6 0 -3.027570 -0.455749 -0.472384 14 6 0 -0.801913 -2.522845 -0.936011 15 6 0 0.473211 -1.397033 0.874659 16 6 0 -3.961895 -0.872448 0.475498 17 6 0 -3.506020 -0.265215 -1.770080 18 6 0 2.642920 -0.977234 1.065330 19 6 0 -5.298924 -1.091101 0.190652 20 6 0 -4.839351 -0.472326 -2.107397 21 6 0 -3.115132 2.640387 1.360377 22 6 0 2.394473 -1.319045 2.371414 23 6 0 -5.715837 -0.882089 -1.115300 24 6 0 3.936051 -0.568144 0.499407 25 6 0 -2.661472 3.737625 -0.355444 26 6 0 5.118840 -0.609001 1.251272 27 6 0 3.995125 -0.122779 -0.828476 28 6 0 6.325093 -0.212432 0.699473 29 6 0 5.197006 0.275414 -1.390875 30 6 0 6.371547 0.234023 -0.628612 31 6 0 7.614837 0.643444 -1.202031 32 1 0 -1.536536 -2.017188 1.023369 33 1 0 -0.351230 1.024857 1.150473 34 1 0 -1.821710 0.405564 1.941224 35 1 0 -0.139618 -2.106738 -1.696442 36 1 0 -1.790430 -2.680073 -1.375182 37 1 0 -0.406706 -3.491389 -0.618891 38 1 0 -1.041929 1.220512 -1.327618 39 1 0 -2.795735 0.047153 -2.527373 40 1 0 -5.987950 -1.412758 0.962318 41 1 0 -5.199568 -0.321565 -3.118704 42 1 0 -3.531556 2.262151 2.283762 43 1 0 3.077076 -1.351373 3.208470 44 1 0 -2.680788 4.500115 -1.121900 45 1 0 5.103963 -0.961071 2.277637 46 1 0 3.079683 -0.093674 -1.408931 47 1 0 7.235620 -0.248606 1.288030 48 1 0 5.233749 0.620457 -2.418777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735254 4.675536 0.000000 4 O 4.608791 4.267310 6.290360 0.000000 5 N 5.067089 3.590060 6.182220 2.933816 0.000000 6 N 2.560281 5.325547 8.705771 3.118508 4.790263 7 N 5.927937 4.716943 6.528861 2.779976 1.349082 8 N 7.147237 4.924121 6.333646 4.780939 2.188533 9 N 9.349040 12.825980 15.767181 9.522803 11.046646 10 C 3.857070 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388827 3.834250 12 C 3.665034 2.951954 6.380743 2.403895 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915709 4.113234 6.383480 2.806029 5.017981 15 C 1.748712 4.142425 7.825694 3.020000 4.295946 16 C 5.219829 1.351878 3.588121 3.733421 3.453940 17 C 6.246780 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244778 9.960814 4.387879 5.635767 19 C 6.524277 2.333409 2.342486 4.863221 4.495266 20 C 7.390009 4.108629 2.353020 4.132122 4.656902 21 C 5.947508 3.769017 6.059546 4.199097 1.341949 22 C 1.711967 5.994782 10.134953 5.131815 5.853404 23 C 7.483951 3.589502 1.337793 4.990244 4.984951 24 C 3.977823 7.620272 11.117793 5.178967 6.584061 25 C 7.067899 5.335864 6.576411 4.017952 2.086813 26 C 4.704571 8.709302 12.421248 6.546674 7.714032 27 C 4.969551 8.043563 11.056064 4.891179 6.654370 28 C 6.078418 9.981979 13.523433 7.465403 8.727598 29 C 6.287440 9.404841 12.275966 6.059406 7.803210 30 C 6.763994 10.300047 13.462804 7.260781 8.772227 31 C 8.189154 11.689414 14.721561 8.484722 10.007370 32 H 2.771180 2.347684 6.058265 3.301317 4.101745 33 H 3.279867 3.887674 7.436092 2.584891 2.072613 34 H 3.390609 2.298057 6.352007 3.351413 2.058505 35 H 4.375485 4.965117 6.944563 2.514221 5.178662 36 H 4.786867 3.932780 5.450977 3.088261 5.164518 37 H 3.825553 4.624327 7.066258 3.836856 5.931793 38 H 5.200361 4.596736 6.392713 0.976322 2.441928 39 H 6.453547 4.490114 4.496863 2.319357 3.862088 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345637 5.192454 2.595332 4.753419 5.457015 42 H 5.849625 3.386120 6.079303 4.871494 2.131499 43 H 2.447901 6.803964 11.093737 6.175771 6.676113 44 H 8.004236 6.338988 7.069730 4.613562 3.127904 45 H 4.436945 8.684137 12.658760 7.045620 7.964498 46 H 4.894651 7.421967 10.131600 3.959469 5.995436 47 H 6.780631 10.840860 14.517538 8.505524 9.636000 48 H 7.110599 9.882597 12.395973 6.213131 8.106609 6 7 8 9 10 6 N 0.000000 7 N 5.076100 0.000000 8 N 6.944247 2.253803 0.000000 9 N 7.605097 10.653163 12.650095 0.000000 10 C 3.219783 2.971848 4.484029 10.358009 0.000000 11 C 2.491774 4.450185 5.925836 10.037604 1.560251 12 C 3.560753 2.423776 3.604928 10.391044 1.545683 13 C 4.661751 3.413566 4.376844 11.802362 1.533383 14 C 3.018263 5.374887 7.004327 10.083393 2.548245 15 C 1.296953 4.883745 6.482461 8.864026 2.551787 16 C 5.512585 4.289724 4.634791 12.902600 2.575382 17 C 5.488477 3.707323 4.706396 12.196296 2.545599 18 C 1.375811 5.973007 7.738652 6.862019 4.427780 19 C 6.842754 5.211845 5.178298 14.200124 3.864622 20 C 6.823629 4.730792 5.240663 13.550683 3.840644 21 C 6.036080 2.196825 1.321908 12.239286 3.590377 22 C 2.313000 6.458705 7.928449 7.772944 4.804334 23 C 7.386170 5.372001 5.440588 14.472759 4.330026 24 C 2.450739 6.681817 8.582120 5.392649 5.533343 25 C 6.385385 1.323068 1.352047 11.694523 4.115734 26 C 3.739552 7.862288 9.654470 4.830679 6.822995 27 C 2.824417 6.477805 8.557816 4.833366 5.586937 28 C 4.872930 8.715727 10.576123 3.508789 7.918820 29 C 4.208936 7.485441 9.581703 3.511291 6.878018 30 C 5.066115 8.551905 10.547489 2.591305 7.948119 31 C 6.461059 9.681198 11.682657 1.162248 9.264837 32 H 3.327527 4.963802 6.079067 10.931089 2.143289 33 H 2.940066 2.725271 4.166196 9.409628 2.157531 34 H 4.034945 3.299853 3.917331 11.068502 2.192961 35 H 2.782152 5.277338 7.149378 9.292560 2.821639 36 H 4.055073 5.497629 6.954238 11.043907 2.762719 37 H 3.255046 6.380697 7.965401 10.132117 3.498323 38 H 3.769599 1.929057 4.057151 9.677429 1.932008 39 H 5.258210 3.564522 4.956429 11.492173 2.703829 40 H 7.575521 6.043429 5.725222 15.040103 4.727884 41 H 7.566500 5.313057 5.835525 13.962476 4.710959 42 H 6.385529 3.225927 2.150441 12.848385 3.997229 43 H 3.356522 7.315571 8.669436 7.745196 5.823512 44 H 7.091504 2.102306 2.148093 11.856086 4.950860 45 H 4.102944 8.278240 9.914063 5.632488 7.118231 46 H 2.440833 5.731469 7.891655 5.654987 4.800077 47 H 5.840505 9.667118 11.452903 3.488472 8.900253 48 H 4.838901 7.620052 9.775854 3.493138 7.203219 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072685 0.000000 15 C 1.504156 2.897938 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834274 4.483825 17 C 3.561996 3.640715 1.396149 3.620050 4.910187 18 C 3.670694 4.427418 5.898388 4.273307 2.218158 19 C 4.437438 4.399725 2.449967 4.852049 5.820567 20 C 4.736072 4.805315 2.440510 4.677359 6.162066 21 C 4.891699 2.531991 3.598991 6.106009 5.423365 22 C 3.911302 4.563762 6.183124 4.754479 2.436720 23 C 5.067113 5.086685 2.796763 5.183713 6.521458 24 C 4.933953 5.543774 7.032001 5.322554 3.580382 25 C 5.633454 3.472783 4.210948 6.556562 6.140367 26 C 6.164379 6.685252 8.328174 6.595629 4.727018 27 C 5.209634 5.785418 7.039596 5.365021 4.114398 28 C 7.353957 7.809128 9.428932 7.668574 5.973147 29 C 6.571069 7.051392 8.307941 6.635072 5.499451 30 C 7.534305 7.974379 9.425689 7.691121 6.301630 31 C 8.908446 9.295395 10.723873 8.996546 7.712264 32 H 1.094813 2.819712 2.626509 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140377 2.573194 34 H 2.759437 1.090117 2.832219 4.230136 3.107021 35 H 2.161937 4.171017 3.544623 1.090888 2.736750 36 H 2.170837 4.236392 2.700588 1.093050 3.439774 37 H 2.163770 4.699069 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741285 39 H 3.746715 3.873321 2.128294 3.621140 4.934116 40 H 5.150160 5.083099 3.426089 5.633021 6.461774 41 H 5.619023 5.714859 3.426162 5.380442 7.020256 42 H 5.078944 2.872485 3.903501 6.380759 5.604763 43 H 4.946233 5.441164 7.184535 5.796173 3.496981 44 H 6.482103 4.455649 5.010260 7.272324 6.979278 45 H 6.352391 6.867367 8.598826 6.902611 4.858217 46 H 4.552316 5.179693 6.189246 4.603403 3.702328 47 H 8.295292 8.715220 10.415136 8.644100 6.871677 48 H 7.033786 7.480713 8.555470 6.964780 6.130229 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631928 6.808523 0.000000 19 C 1.384411 2.782277 7.990677 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720219 4.288948 6.806570 4.478974 4.968638 22 C 6.648110 7.285489 1.372740 7.999752 8.550140 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903843 7.786319 1.469629 9.254922 9.154905 25 C 4.861515 4.328646 7.237753 5.529102 5.053333 26 C 9.117619 9.145215 2.510049 10.482707 10.510229 27 C 8.097933 7.561354 2.478922 9.399767 8.933408 28 C 10.310573 10.136679 3.778514 11.668279 11.514811 29 C 9.417346 8.728043 3.758380 10.702016 10.089647 30 C 10.450999 9.955829 4.270742 11.773999 11.330048 31 C 11.795455 11.172368 5.699779 13.103948 12.536804 32 H 2.737327 3.840785 4.307101 3.963157 4.805921 33 H 4.134278 4.488498 3.602854 5.466096 5.744432 34 H 2.891723 4.130451 4.755234 4.170795 5.125249 35 H 4.566246 3.837876 4.079912 5.586688 4.992763 36 H 3.377541 2.988433 5.339509 4.157668 3.834867 37 H 4.549276 4.619436 4.296254 5.509133 5.565855 38 H 4.019690 2.911168 4.912677 5.076486 4.230150 39 H 3.350049 1.084237 6.598170 3.866425 2.150025 40 H 2.152632 3.865596 8.642465 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644272 4.777223 7.078302 4.330011 5.335725 43 H 7.566084 8.324834 2.218451 8.906871 9.576063 44 H 5.749551 4.879499 7.945262 6.311824 5.509606 45 H 9.243665 9.539394 2.743480 10.610960 10.878276 46 H 7.330852 6.597829 2.663345 8.588050 7.958790 47 H 11.244276 11.168489 4.655468 12.610664 12.545274 48 H 9.755279 8.808450 4.626447 10.985252 10.136986 21 22 23 24 25 21 C 0.000000 22 C 6.859668 0.000000 23 C 5.029958 8.838848 0.000000 24 C 7.794557 2.538646 9.791056 0.000000 25 C 2.086570 7.652989 5.590016 7.924502 0.000000 26 C 8.852611 3.030026 11.093487 1.402127 9.055824 27 C 7.936114 3.772590 9.744824 1.401826 7.709524 28 C 9.883987 4.412454 12.195320 2.423650 9.872899 29 C 9.069406 4.954928 10.977518 2.423792 8.649549 30 C 9.987179 5.218169 12.148557 2.801346 9.692538 31 C 11.210974 6.623675 13.417960 4.230403 10.765370 32 H 4.929355 4.213960 4.830001 5.685374 6.023659 33 H 3.208294 3.810965 6.127738 4.619775 3.868348 34 H 2.646650 4.575537 5.115136 6.014878 4.133100 35 H 6.382243 4.856905 5.738616 4.878535 6.504967 36 H 6.127431 5.779514 4.325402 6.384897 6.556327 37 H 6.989403 4.637629 5.936475 5.353083 7.577072 38 H 3.679610 5.651641 5.129467 5.596213 3.147046 39 H 4.684172 7.266558 3.374083 7.406547 4.284259 40 H 4.983927 8.500549 2.161516 9.970629 6.271235 41 H 5.760225 9.423684 2.143443 9.829093 5.527617 42 H 1.081255 6.924628 5.119663 8.182888 3.146343 43 H 7.595594 1.080581 9.809717 2.947933 8.457560 44 H 3.131922 8.474912 6.178971 8.491080 1.081304 45 H 9.020277 2.734644 11.339591 2.163449 9.450547 46 H 7.315729 4.032624 8.835666 2.144818 6.982088 47 H 10.746608 5.075063 13.187780 3.407519 10.795531 48 H 9.384345 5.896532 11.128798 3.407726 8.735480 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133302 8.072624 7.511670 8.386583 33 H 5.709756 4.911630 6.804967 6.148418 6.999022 34 H 7.048163 6.464206 8.264034 7.770598 8.588536 35 H 6.211571 4.667500 7.149915 5.852143 7.001049 36 H 7.676302 6.349117 8.732420 7.586792 8.698689 37 H 6.506715 5.546853 7.603076 6.796055 7.734566 38 H 6.924800 5.236934 7.774023 6.310429 7.511418 39 H 8.794839 7.002207 9.678296 8.076363 9.363721 40 H 11.139582 10.224127 12.374202 11.553817 12.569809 41 H 11.209320 9.477712 12.141177 10.556066 11.849048 42 H 9.172726 8.486745 10.285284 9.676667 10.519824 43 H 2.924131 4.318471 4.259327 5.319259 5.300020 44 H 9.621289 8.125580 10.326247 8.943159 10.019364 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314926 3.267283 0.000000 34 H 9.949124 2.606436 1.780764 0.000000 35 H 8.242543 3.058884 4.237522 4.730086 0.000000 36 H 9.976713 2.501384 4.709218 4.529976 1.776824 37 H 9.043344 2.479274 4.850795 4.872645 1.774743 38 H 8.676888 4.031684 2.579977 3.457966 3.467101 39 H 10.511523 4.295911 4.523059 4.587542 3.519183 40 H 13.926528 4.492677 6.144101 4.649958 6.461702 41 H 12.992839 5.783572 6.598871 6.127113 5.550925 42 H 11.790380 4.886864 3.595791 2.547120 6.814284 43 H 6.634990 5.148145 4.651355 5.356384 5.914039 44 H 10.994555 6.956056 4.761086 5.185180 7.101982 45 H 4.581162 6.839942 5.913843 7.067235 6.678398 46 H 4.599323 5.561068 4.424119 5.957889 3.807754 47 H 2.672071 8.952578 7.694214 9.104386 8.170304 48 H 2.674057 8.040044 6.640413 8.296704 6.068973 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972037 4.807059 0.000000 39 H 3.126651 4.676649 2.427348 0.000000 40 H 4.968819 6.162078 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782463 2.502806 4.297324 42 H 6.391007 7.161935 4.508362 5.347398 4.613571 43 H 6.816739 5.600456 6.645065 8.327405 9.339361 44 H 7.239612 8.323978 3.672053 4.670913 7.088254 45 H 7.989412 6.720109 7.451789 9.301068 11.178757 46 H 5.514400 4.931891 4.326821 5.982582 9.464923 47 H 9.719790 8.518048 8.804416 10.736520 13.278710 48 H 7.830816 7.208440 6.398033 8.050657 11.895053 41 42 43 44 45 41 H 0.000000 42 H 6.216469 0.000000 43 H 10.468834 7.588588 0.000000 44 H 5.794831 4.163030 9.281434 0.000000 45 H 11.648700 9.217451 2.264300 10.098701 0.000000 46 H 8.457024 7.930598 4.785625 7.373487 4.294284 47 H 13.193124 11.100787 4.711441 11.255811 2.455787 48 H 10.499115 10.081648 6.340762 8.909183 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757879 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6975277834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3520. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2296 2161. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000197 -0.000001353 -0.000000966 2 9 0.000000157 -0.000001156 -0.000000338 3 9 -0.000000018 0.000000363 -0.000000108 4 8 -0.000000114 0.000000651 0.000000193 5 7 -0.000000095 -0.000000562 0.000001284 6 7 0.000000146 -0.000000011 -0.000000581 7 7 -0.000000202 0.000000115 0.000001666 8 7 -0.000000188 -0.000000483 0.000002285 9 7 -0.000000159 0.000001405 0.000000076 10 6 0.000000022 -0.000000026 0.000000072 11 6 0.000000089 -0.000000162 -0.000000727 12 6 -0.000000013 -0.000000598 0.000000551 13 6 -0.000000010 0.000000100 -0.000000094 14 6 0.000000104 0.000000426 -0.000001301 15 6 0.000000154 -0.000000514 -0.000000675 16 6 0.000000025 -0.000000517 -0.000000114 17 6 -0.000000078 0.000000750 0.000000135 18 6 0.000000041 -0.000000439 -0.000000701 19 6 0.000000107 -0.000000407 -0.000000182 20 6 -0.000000140 0.000000846 0.000000094 21 6 0.000000029 -0.000001020 0.000001653 22 6 0.000000282 -0.000001163 -0.000000791 23 6 -0.000000008 0.000000291 -0.000000170 24 6 0.000000069 -0.000000053 -0.000000470 25 6 -0.000000270 0.000000033 0.000002188 26 6 0.000000086 -0.000000426 -0.000000565 27 6 -0.000000101 0.000000676 -0.000000239 28 6 0.000000026 -0.000000082 -0.000000312 29 6 -0.000000186 0.000001053 -0.000000132 30 6 -0.000000083 0.000000707 -0.000000211 31 6 0.000000031 0.000001116 -0.000000118 32 1 0.000000168 -0.000000654 -0.000000960 33 1 -0.000000002 -0.000000656 0.000000635 34 1 0.000000091 -0.000001191 0.000000374 35 1 0.000000014 0.000000909 -0.000001075 36 1 0.000000062 0.000000638 -0.000001295 37 1 0.000000152 0.000000308 -0.000001809 38 1 -0.000000138 0.000000627 0.000000808 39 1 -0.000000150 0.000001196 0.000000237 40 1 0.000000122 -0.000000871 -0.000000370 41 1 -0.000000173 0.000001384 0.000000186 42 1 -0.000000017 -0.000001433 0.000001502 43 1 0.000000259 -0.000001568 -0.000000877 44 1 -0.000000328 0.000000442 0.000002655 45 1 0.000000179 -0.000000968 -0.000000793 46 1 -0.000000076 0.000000943 -0.000000165 47 1 0.000000115 -0.000000301 -0.000000510 48 1 -0.000000181 0.000001636 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002655 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 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 91 DE= -4.09D-11 DEPred=-4.31D-12 R= 9.50D+00 Trust test= 9.50D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00128 0.00261 0.00295 0.00361 0.00547 Eigenvalues --- 0.00593 0.00971 0.01225 0.01466 0.01512 Eigenvalues --- 0.01806 0.01908 0.02002 0.02067 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02185 Eigenvalues --- 0.02199 0.02207 0.02212 0.02238 0.02249 Eigenvalues --- 0.02260 0.02275 0.02279 0.02299 0.02462 Eigenvalues --- 0.02495 0.02520 0.02698 0.02894 0.03924 Eigenvalues --- 0.04867 0.04946 0.05408 0.05561 0.05633 Eigenvalues --- 0.05713 0.05869 0.06080 0.06569 0.06610 Eigenvalues --- 0.06989 0.08217 0.08388 0.09318 0.12528 Eigenvalues --- 0.14570 0.15041 0.15462 0.15984 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16012 0.16018 Eigenvalues --- 0.16078 0.16101 0.16221 0.17044 0.17156 Eigenvalues --- 0.17874 0.18991 0.20546 0.22060 0.22346 Eigenvalues --- 0.22723 0.23186 0.23342 0.23928 0.24176 Eigenvalues --- 0.24480 0.24714 0.24962 0.25037 0.25197 Eigenvalues --- 0.25264 0.25734 0.25875 0.26774 0.27130 Eigenvalues --- 0.28295 0.28867 0.29723 0.30984 0.31673 Eigenvalues --- 0.32382 0.33176 0.33823 0.34460 0.34506 Eigenvalues --- 0.34538 0.34574 0.34789 0.35248 0.35325 Eigenvalues --- 0.35404 0.35442 0.35459 0.35537 0.35560 Eigenvalues --- 0.35597 0.35632 0.35841 0.35991 0.36105 Eigenvalues --- 0.36279 0.41381 0.42165 0.42502 0.42990 Eigenvalues --- 0.43137 0.44929 0.45354 0.45703 0.46426 Eigenvalues --- 0.46761 0.47159 0.47614 0.47724 0.47798 Eigenvalues --- 0.48931 0.49411 0.49719 0.50757 0.52563 Eigenvalues --- 0.53678 0.54374 0.55912 0.56974 0.61552 Eigenvalues --- 0.64323 0.68099 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.60256739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27890212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 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1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.823504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721262 2.571819 2 9 0 -3.563300 -1.081503 1.750261 3 9 0 -7.003153 -1.086606 -1.416444 4 8 0 -0.861111 0.263003 -1.266427 5 7 0 -2.108782 2.032587 0.713260 6 7 0 1.543378 -1.030785 0.240098 7 7 0 -1.804670 2.730429 -0.400542 8 7 0 -3.487951 3.731871 0.714494 9 7 0 8.626437 0.976634 -1.667270 10 6 0 -1.548772 -0.219165 -0.143087 11 6 0 -0.888391 -1.573947 0.260455 12 6 0 -1.411870 0.799739 1.011135 13 6 0 -3.027573 -0.455756 -0.472382 14 6 0 -0.801923 -2.522871 -0.936000 15 6 0 0.473206 -1.397051 0.874661 16 6 0 -3.961895 -0.872438 0.475511 17 6 0 -3.506029 -0.265234 -1.770077 18 6 0 2.642914 -0.977249 1.065331 19 6 0 -5.298927 -1.091084 0.190676 20 6 0 -4.839364 -0.472339 -2.107383 21 6 0 -3.115091 2.640409 1.360347 22 6 0 2.394471 -1.319073 2.371412 23 6 0 -5.715846 -0.882084 -1.115276 24 6 0 3.936042 -0.568145 0.499413 25 6 0 -2.661434 3.737619 -0.355491 26 6 0 5.118842 -0.609065 1.251257 27 6 0 3.995101 -0.122700 -0.828445 28 6 0 6.325091 -0.212476 0.699464 29 6 0 5.196979 0.275512 -1.390837 30 6 0 6.371531 0.234060 -0.628594 31 6 0 7.614817 0.643503 -1.202007 32 1 0 -1.536545 -2.017192 1.023375 33 1 0 -0.351212 1.024846 1.150445 34 1 0 -1.821693 0.405575 1.941208 35 1 0 -0.139624 -2.106775 -1.696434 36 1 0 -1.790441 -2.680095 -1.375172 37 1 0 -0.406725 -3.491415 -0.618871 38 1 0 -1.041922 1.220481 -1.327646 39 1 0 -2.795746 0.047120 -2.527377 40 1 0 -5.987950 -1.412727 0.962350 41 1 0 -5.199586 -0.321587 -3.118689 42 1 0 -3.531512 2.262190 2.283741 43 1 0 3.077075 -1.351403 3.208468 44 1 0 -2.680748 4.500100 -1.121957 45 1 0 5.103976 -0.961204 2.277598 46 1 0 3.079651 -0.093549 -1.408884 47 1 0 7.235628 -0.248700 1.288004 48 1 0 5.233711 0.620618 -2.418719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608806 4.267310 6.290360 0.000000 5 N 5.067109 3.590063 6.182222 2.933815 0.000000 6 N 2.560281 5.325535 8.705770 3.118505 4.790240 7 N 5.927959 4.716944 6.528862 2.779973 1.349082 8 N 7.147256 4.924131 6.333661 4.780940 2.188533 9 N 9.349038 12.825955 15.767179 9.522788 11.046578 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665052 2.951953 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905473 14 C 3.915699 4.113240 6.383489 2.806025 5.017981 15 C 1.748712 4.142418 7.825693 3.020006 4.295943 16 C 5.219828 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244766 9.960812 4.387883 5.635750 19 C 6.524274 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947526 3.769026 6.059557 4.199099 1.341949 22 C 1.711967 5.994773 10.134951 5.131827 5.853407 23 C 7.483949 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620256 11.117792 5.178964 6.584029 25 C 7.067920 5.335869 6.576419 4.017951 2.086813 26 C 4.704571 8.709294 12.421249 6.546684 7.714033 27 C 4.969549 8.043535 11.056059 4.891154 6.654284 28 C 6.078417 9.981967 13.523434 7.465407 8.727584 29 C 6.287438 9.404812 12.275961 6.059380 7.803120 30 C 6.763992 10.300026 13.462802 7.260770 8.772171 31 C 8.189153 11.689390 14.721559 8.484709 10.007306 32 H 2.771178 2.347683 6.058259 3.301317 4.101748 33 H 3.279890 3.887673 7.436092 2.584893 2.072613 34 H 3.390625 2.298055 6.352004 3.351413 2.058506 35 H 4.375476 4.965123 6.944578 2.514218 5.178660 36 H 4.786860 3.932792 5.450988 3.088252 5.164519 37 H 3.825536 4.624330 7.066264 3.836854 5.931793 38 H 5.200378 4.596736 6.392715 0.976322 2.441926 39 H 6.453554 4.490113 4.496863 2.319356 3.862089 40 H 6.927115 2.570883 2.606847 5.836095 5.194245 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849641 3.386133 6.079317 4.871497 2.131499 43 H 2.447902 6.803955 11.093733 6.175783 6.676119 44 H 8.004258 6.338992 7.069737 4.613561 3.127905 45 H 4.436944 8.684137 12.658761 7.045641 7.964534 46 H 4.894649 7.421931 10.131592 3.959423 5.995314 47 H 6.780631 10.840853 14.517541 8.505535 9.636005 48 H 7.110597 9.882561 12.395967 6.213092 8.106488 6 7 8 9 10 6 N 0.000000 7 N 5.076079 0.000000 8 N 6.944222 2.253803 0.000000 9 N 7.605097 10.653092 12.650001 0.000000 10 C 3.219774 2.971846 4.484033 10.357989 0.000000 11 C 2.491774 4.450184 5.925839 10.037606 1.560251 12 C 3.560731 2.423776 3.604928 10.390994 1.545683 13 C 4.661746 3.413566 4.376853 11.802349 1.533383 14 C 3.018272 5.374884 7.004333 10.083415 2.548245 15 C 1.296953 4.883743 6.482458 8.864026 2.551788 16 C 5.512578 4.289724 4.634802 12.902584 2.575382 17 C 5.488477 3.707323 4.706407 12.196291 2.545599 18 C 1.375811 5.972994 7.738631 6.862019 4.427776 19 C 6.842749 5.211846 5.178312 14.200112 3.864622 20 C 6.823629 4.730792 5.240676 13.550683 3.840644 21 C 6.036055 2.196824 1.321908 12.239203 3.590381 22 C 2.313000 6.458713 7.928449 7.772942 4.804338 23 C 7.386169 5.372001 5.440602 14.472754 4.330026 24 C 2.450739 6.681787 8.582079 5.392648 5.533333 25 C 6.385363 1.323068 1.352047 11.694436 4.115735 26 C 3.739550 7.862294 9.654467 4.830679 6.822997 27 C 2.824420 6.477714 8.557713 4.833366 5.586908 28 C 4.872928 8.715716 10.576101 3.508789 7.918817 29 C 4.208939 7.485344 9.581589 3.511291 6.877989 30 C 5.066115 8.551849 10.547415 2.591305 7.948102 31 C 6.461059 9.681133 11.682571 1.162248 9.264819 32 H 3.327528 4.963803 6.079073 10.931091 2.143289 33 H 2.940037 2.725273 4.166194 9.409570 2.157530 34 H 4.034924 3.299853 3.917332 11.068453 2.192960 35 H 2.782158 5.277334 7.149381 9.292582 2.821640 36 H 4.055079 5.497624 6.954247 11.043927 2.762718 37 H 3.255062 6.380694 7.965405 10.132157 3.498323 38 H 3.769588 1.929054 4.057151 9.677395 1.932008 39 H 5.258212 3.564521 4.956437 11.492173 2.703829 40 H 7.575515 6.043431 5.725235 15.040088 4.727884 41 H 7.566503 5.313058 5.835538 13.962481 4.710960 42 H 6.385504 3.225927 2.150441 12.848302 3.997234 43 H 3.356522 7.315581 8.669438 7.745191 5.823516 44 H 7.091482 2.102305 2.148093 11.855995 4.950860 45 H 4.102939 8.278283 9.914104 5.632489 7.118243 46 H 2.440838 5.731335 7.891513 5.654987 4.800033 47 H 5.840503 9.667129 11.452904 3.488471 8.900257 48 H 4.838905 7.619917 9.775700 3.493138 7.203180 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072689 0.000000 15 C 1.504156 2.897934 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834281 4.483822 17 C 3.561996 3.640715 1.396149 3.620055 4.910189 18 C 3.670694 4.427403 5.898384 4.273310 2.218158 19 C 4.437438 4.399724 2.449967 4.852057 5.820564 20 C 4.736073 4.805315 2.440510 4.677365 6.162067 21 C 4.891702 2.531991 3.598999 6.106015 5.423361 22 C 3.911302 4.563765 6.183125 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183721 6.521457 24 C 4.933953 5.543747 7.031995 5.322563 3.580381 25 C 5.633454 3.472783 4.210952 6.556562 6.140365 26 C 6.164376 6.685251 8.328175 6.595620 4.727016 27 C 5.209637 5.785351 7.039578 5.365056 4.114400 28 C 7.353955 7.809116 9.428930 7.668572 5.973146 29 C 6.571072 7.051324 8.307922 6.635108 5.499453 30 C 7.534306 7.974336 9.425678 7.691139 6.301630 31 C 8.908447 9.295348 10.723861 8.996566 7.712264 32 H 1.094813 2.819715 2.626506 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140373 2.573190 34 H 2.759436 1.090117 2.832217 4.230136 3.107015 35 H 2.161937 4.171014 3.544632 1.090888 2.736749 36 H 2.170837 4.236392 2.700593 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718690 38 H 3.217835 2.404949 2.735700 3.771428 3.741288 39 H 3.746715 3.873321 2.128294 3.621141 4.934120 40 H 5.150160 5.083099 3.426089 5.633030 6.461770 41 H 5.619024 5.714859 3.426162 5.380448 7.020259 42 H 5.078948 2.872485 3.903511 6.380768 5.604758 43 H 4.946233 5.441168 7.184536 5.796170 3.496981 44 H 6.482102 4.455649 5.010264 7.272323 6.979276 45 H 6.352384 6.867393 8.598834 6.902584 4.858212 46 H 4.552322 5.179597 6.189218 4.603460 3.702331 47 H 8.295289 8.715222 10.415139 8.644089 6.871675 48 H 7.033791 7.480624 8.555444 6.964830 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631921 6.808524 0.000000 19 C 1.384410 2.782277 7.990671 0.000000 20 C 2.757058 1.390845 8.142821 2.423865 0.000000 21 C 3.720229 4.288956 6.806549 4.478985 4.968649 22 C 6.648105 7.285493 1.372740 7.999747 8.550142 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903833 7.786319 1.469629 9.254914 9.154906 25 C 4.861521 4.328652 7.237737 5.529108 5.053340 26 C 9.117616 9.145221 2.510049 10.482704 10.510234 27 C 8.097913 7.561345 2.478921 9.399752 8.933403 28 C 10.310567 10.136683 3.778513 11.668274 11.514815 29 C 9.417325 8.728034 3.758380 10.702000 10.089643 30 C 10.450984 9.955826 4.270742 11.773988 11.330048 31 C 11.795440 11.172364 5.699779 13.103936 12.536803 32 H 2.737323 3.840781 4.307101 3.963153 4.805916 33 H 4.134278 4.488499 3.602835 5.466096 5.744433 34 H 2.891720 4.130449 4.755216 4.170792 5.125247 35 H 4.566255 3.837887 4.079913 5.586700 4.992776 36 H 3.377553 2.988435 5.339511 4.157681 3.834873 37 H 4.549280 4.619438 4.296262 5.509138 5.565858 38 H 4.019692 2.911171 4.912675 5.076487 4.230153 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642457 1.083369 3.409815 41 H 3.841040 2.165656 8.912953 3.399102 1.084079 42 H 3.644285 4.777234 7.078278 4.330026 5.335738 43 H 7.566079 8.324838 2.218450 8.906865 9.576065 44 H 5.749556 4.879503 7.945247 6.311830 5.509613 45 H 9.243668 9.539404 2.743478 10.610961 10.878283 46 H 7.330824 6.597812 2.663345 8.588029 7.958780 47 H 11.244274 11.168497 4.655468 12.610662 12.545282 48 H 9.755252 8.808435 4.626447 10.985232 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859666 0.000000 23 C 5.029970 8.838846 0.000000 24 C 7.794517 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590023 7.924466 0.000000 26 C 8.852606 3.030026 11.093488 1.402127 9.055827 27 C 7.936020 3.772587 9.744816 1.401826 7.709424 28 C 9.883965 4.412454 12.195320 2.423649 9.872884 29 C 9.069303 4.954925 10.977510 2.423791 8.649438 30 C 9.987112 5.218167 12.148553 2.801346 9.692470 31 C 11.210897 6.623673 13.417956 4.230402 10.765291 32 H 4.929362 4.213960 4.829996 5.685375 6.023662 33 H 3.208291 3.810970 6.127738 4.619741 3.868347 34 H 2.646651 4.575535 5.115133 6.014850 4.133100 35 H 6.382246 4.856900 5.738630 4.878543 6.504967 36 H 6.127440 5.779512 4.325413 6.384905 6.556327 37 H 6.989408 4.637624 5.936480 5.353101 7.577072 38 H 3.679610 5.651651 5.129468 5.596200 3.147045 39 H 4.684179 7.266565 3.374083 7.406550 4.284264 40 H 4.983938 8.500542 2.161516 9.970620 6.271242 41 H 5.760235 9.423688 2.143443 9.829097 5.527624 42 H 1.081255 6.924623 5.119677 8.182847 3.146343 43 H 7.595593 1.080581 9.809714 2.947931 8.457567 44 H 3.131922 8.474919 6.178978 8.491045 1.081304 45 H 9.020312 2.734646 11.339595 2.163448 9.450592 46 H 7.315600 4.032620 8.835653 2.144818 6.981945 47 H 10.746607 5.075064 13.187783 3.407519 10.795539 48 H 9.384209 5.896528 11.128786 3.407726 8.735326 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072623 7.511675 8.386585 33 H 5.709756 4.911547 6.804952 6.148336 6.998971 34 H 7.048160 6.464143 8.264019 7.770534 8.588494 35 H 6.211560 4.667538 7.149912 5.852180 7.001066 36 H 7.676294 6.349148 8.732418 7.586824 8.698705 37 H 6.506705 5.546912 7.603078 6.796115 7.734599 38 H 6.924809 5.236882 7.774022 6.310376 7.511390 39 H 8.794848 7.002200 9.678304 8.076356 9.363722 40 H 11.139577 10.224110 12.374195 11.553799 12.569797 41 H 11.209327 9.477713 12.141185 10.556067 11.849053 42 H 9.172717 8.486654 10.285258 9.676568 10.519756 43 H 2.924133 4.318466 4.259327 5.319253 5.300017 44 H 9.621294 8.125478 10.326233 8.943043 10.019294 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314870 3.267286 0.000000 34 H 9.949077 2.606440 1.780764 0.000000 35 H 8.242563 3.058884 4.237515 4.730084 0.000000 36 H 9.976732 2.501385 4.709215 4.529979 1.776824 37 H 9.043381 2.479273 4.850791 4.872645 1.774744 38 H 8.676856 4.031684 2.579978 3.457965 3.467099 39 H 10.511522 4.295906 4.523060 4.587540 3.519192 40 H 13.926515 4.492673 6.144100 4.649955 6.461714 41 H 12.992844 5.783566 6.598872 6.127111 5.550939 42 H 11.790303 4.886873 3.595788 2.547121 6.814290 43 H 6.634986 5.148145 4.651362 5.356384 5.914034 44 H 10.994472 6.956058 4.761086 5.185180 7.101980 45 H 4.581163 6.839935 5.913877 7.067258 6.678368 46 H 4.599323 5.561075 4.424002 5.957804 3.807820 47 H 2.672071 8.952576 7.694217 9.104385 8.170291 48 H 2.674057 8.040051 6.640308 8.296622 6.069027 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972031 4.807057 0.000000 39 H 3.126646 4.676649 2.427350 0.000000 40 H 4.968834 6.162084 6.053186 4.949699 0.000000 41 H 4.497186 6.266452 4.782465 2.502807 4.297323 42 H 6.391021 7.161942 4.508362 5.347406 4.613586 43 H 6.816736 5.600450 6.645077 8.327413 9.339352 44 H 7.239610 8.323977 3.672051 4.670917 7.088261 45 H 7.989387 6.720069 7.451818 9.301081 11.178756 46 H 5.514450 4.931981 4.326736 5.982567 9.464903 47 H 9.719779 8.518036 8.804428 10.736531 13.278706 48 H 7.830862 7.208522 6.397956 8.050645 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216480 0.000000 43 H 10.468837 7.588583 0.000000 44 H 5.794838 4.163030 9.281443 0.000000 45 H 11.648708 9.217481 2.264310 10.098749 0.000000 46 H 8.457021 7.930477 4.785619 7.373340 4.294283 47 H 13.193134 11.100782 4.711443 11.255822 2.455789 48 H 10.499114 10.081519 6.340755 8.909020 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982822266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3447 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000001399 -0.000000914 2 9 0.000000142 -0.000001173 -0.000000282 3 9 -0.000000072 0.000000352 -0.000000157 4 8 -0.000000023 0.000000595 0.000000284 5 7 -0.000000080 -0.000000448 0.000001311 6 7 -0.000000029 -0.000000091 -0.000000549 7 7 -0.000000250 0.000000113 0.000001708 8 7 -0.000000214 -0.000000688 0.000002277 9 7 -0.000000234 0.000001348 0.000000102 10 6 -0.000000076 -0.000000014 0.000000015 11 6 0.000000132 -0.000000247 -0.000000773 12 6 0.000000044 -0.000000684 0.000000579 13 6 -0.000000023 0.000000037 -0.000000007 14 6 0.000000050 0.000000484 -0.000001245 15 6 0.000000126 -0.000000372 -0.000000792 16 6 0.000000141 -0.000000446 -0.000000295 17 6 -0.000000067 0.000000759 0.000000146 18 6 0.000000208 -0.000000445 -0.000000577 19 6 0.000000006 -0.000000432 -0.000000257 20 6 -0.000000074 0.000000874 0.000000037 21 6 -0.000000080 -0.000000906 0.000001616 22 6 0.000000153 -0.000001122 -0.000000830 23 6 0.000000022 0.000000256 0.000000034 24 6 0.000000048 -0.000000070 -0.000000484 25 6 -0.000000146 0.000000080 0.000002209 26 6 0.000000125 -0.000000352 -0.000000594 27 6 -0.000000008 0.000000665 -0.000000288 28 6 0.000000005 -0.000000019 -0.000000471 29 6 -0.000000107 0.000001026 -0.000000099 30 6 -0.000000109 0.000000671 -0.000000166 31 6 0.000000002 0.000001136 -0.000000099 32 1 0.000000209 -0.000000646 -0.000000944 33 1 0.000000025 -0.000000660 0.000000622 34 1 0.000000081 -0.000001126 0.000000380 35 1 0.000000016 0.000000896 -0.000001095 36 1 0.000000073 0.000000628 -0.000001306 37 1 0.000000164 0.000000287 -0.000001836 38 1 -0.000000200 0.000000675 0.000000749 39 1 -0.000000173 0.000001217 0.000000228 40 1 0.000000146 -0.000000873 -0.000000351 41 1 -0.000000172 0.000001389 0.000000173 42 1 0.000000008 -0.000001442 0.000001489 43 1 0.000000264 -0.000001585 -0.000000861 44 1 -0.000000352 0.000000463 0.000002670 45 1 0.000000197 -0.000000940 -0.000000738 46 1 -0.000000081 0.000000930 -0.000000197 47 1 0.000000087 -0.000000293 -0.000000488 48 1 -0.000000183 0.000001594 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000030 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= 1.00D-11 DEPred=-1.82D-11 R=-5.49D-01 Trust test=-5.49D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00117 0.00188 0.00297 0.00363 0.00567 Eigenvalues --- 0.00627 0.00970 0.01245 0.01465 0.01513 Eigenvalues --- 0.01805 0.01909 0.02014 0.02066 0.02074 Eigenvalues --- 0.02136 0.02144 0.02174 0.02175 0.02185 Eigenvalues --- 0.02199 0.02209 0.02213 0.02239 0.02249 Eigenvalues --- 0.02263 0.02277 0.02283 0.02300 0.02462 Eigenvalues --- 0.02496 0.02520 0.02697 0.02897 0.03933 Eigenvalues --- 0.04908 0.04964 0.05428 0.05563 0.05634 Eigenvalues --- 0.05714 0.05876 0.06100 0.06568 0.06617 Eigenvalues --- 0.07007 0.08258 0.08389 0.09332 0.12637 Eigenvalues --- 0.14763 0.15198 0.15444 0.15986 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16017 Eigenvalues --- 0.16078 0.16098 0.16228 0.17068 0.17161 Eigenvalues --- 0.17936 0.19009 0.20584 0.22060 0.22339 Eigenvalues --- 0.22725 0.23225 0.23317 0.23984 0.24178 Eigenvalues --- 0.24508 0.24724 0.24959 0.25042 0.25183 Eigenvalues --- 0.25277 0.25744 0.25883 0.26817 0.27192 Eigenvalues --- 0.28325 0.28864 0.29727 0.31089 0.31680 Eigenvalues --- 0.32413 0.33183 0.33814 0.34462 0.34515 Eigenvalues --- 0.34536 0.34586 0.34788 0.35272 0.35392 Eigenvalues --- 0.35404 0.35464 0.35476 0.35550 0.35570 Eigenvalues --- 0.35606 0.35633 0.35839 0.36018 0.36102 Eigenvalues --- 0.36283 0.41453 0.42209 0.42521 0.43063 Eigenvalues --- 0.43127 0.45043 0.45384 0.45704 0.46449 Eigenvalues --- 0.46769 0.47235 0.47653 0.47727 0.47865 Eigenvalues --- 0.48936 0.49454 0.49701 0.50736 0.52600 Eigenvalues --- 0.53741 0.54481 0.56182 0.56992 0.61606 Eigenvalues --- 0.64402 0.68329 1.26884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.18434714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52558 0.47442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 0.00000 -0.00000 0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 0.00000 -0.00000 2.62832 R31 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 -0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 -0.00000 0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 -0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 0.00000 1.79029 A9 1.87353 0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 -0.00000 0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 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1.92826 A55 2.14381 -0.00000 -0.00000 0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 0.00000 1.92252 A58 2.10813 -0.00000 -0.00000 0.00000 -0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 -0.00000 0.00000 2.06948 A61 2.08593 -0.00000 -0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 -0.00000 -0.00000 0.00000 0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 0.00000 2.08321 A65 2.07334 -0.00000 -0.00000 0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 -0.00000 -0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 -0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 0.00000 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0.00000 0.00000 -3.05994 D43 1.13893 -0.00000 0.00000 0.00000 0.00000 1.13893 D44 -0.96180 0.00000 0.00000 0.00000 0.00000 -0.96180 D45 -0.95516 0.00000 0.00000 0.00000 0.00000 -0.95516 D46 -3.03947 -0.00000 0.00000 0.00000 0.00000 -3.03947 D47 1.14298 -0.00000 0.00000 0.00000 0.00000 1.14298 D48 -3.08549 -0.00000 -0.00000 0.00000 0.00000 -3.08548 D49 0.06267 -0.00000 -0.00000 0.00000 0.00000 0.06267 D50 1.13784 -0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 -0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.97456 0.00000 -0.00000 0.00000 0.00000 -0.97456 D53 2.17360 0.00000 -0.00000 0.00000 0.00000 2.17360 D54 1.12465 -0.00000 -0.00000 0.00000 -0.00000 1.12464 D55 -0.97655 0.00000 -0.00000 0.00000 -0.00000 -0.97655 D56 -3.06771 -0.00000 -0.00000 0.00000 -0.00000 -3.06771 D57 -1.06628 0.00000 -0.00000 0.00000 -0.00000 -1.06628 D58 3.11571 0.00000 -0.00000 0.00000 -0.00000 3.11571 D59 1.02455 0.00000 -0.00000 0.00000 -0.00000 1.02455 D60 -3.11777 -0.00000 -0.00000 0.00000 -0.00000 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0.00281 D79 0.00222 -0.00000 -0.00000 -0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 0.00000 -0.00000 0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 -0.00000 -0.00000 -0.00000 -0.00000 -3.13456 D87 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D88 0.00160 0.00000 -0.00000 -0.00000 -0.00000 0.00160 D89 -3.03796 -0.00000 -0.00002 0.00000 -0.00002 -3.03798 D90 0.10441 -0.00000 -0.00002 0.00000 -0.00002 0.10438 D91 0.10928 -0.00000 -0.00003 0.00000 -0.00003 0.10925 D92 -3.03154 -0.00000 -0.00003 0.00000 -0.00003 -3.03157 D93 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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=-1.333805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721247 2.571820 2 9 0 -3.563304 -1.081512 1.750255 3 9 0 -7.003146 -1.086612 -1.416462 4 8 0 -0.861109 0.263019 -1.266417 5 7 0 -2.108795 2.032587 0.713276 6 7 0 1.543381 -1.030781 0.240097 7 7 0 -1.804682 2.730438 -0.400521 8 7 0 -3.487976 3.731862 0.714512 9 7 0 8.626448 0.976597 -1.667285 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573939 0.260455 12 6 0 -1.411878 0.799740 1.011146 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801918 -2.522859 -0.936004 15 6 0 0.473209 -1.397042 0.874660 16 6 0 -3.961895 -0.872442 0.475505 17 6 0 -3.506024 -0.265225 -1.770078 18 6 0 2.642918 -0.977242 1.065331 19 6 0 -5.298926 -1.091092 0.190664 20 6 0 -4.839357 -0.472333 -2.107390 21 6 0 -3.115112 2.640398 1.360361 22 6 0 2.394472 -1.319060 2.371413 23 6 0 -5.715842 -0.882086 -1.115288 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661453 3.737622 -0.355469 26 6 0 5.118841 -0.609035 1.251264 27 6 0 3.995112 -0.122737 -0.828460 28 6 0 6.325092 -0.212456 0.699467 29 6 0 5.196992 0.275466 -1.390855 30 6 0 6.371539 0.234042 -0.628603 31 6 0 7.614827 0.643474 -1.202019 32 1 0 -1.536540 -2.017190 1.023373 33 1 0 -0.351221 1.024852 1.150459 34 1 0 -1.821701 0.405570 1.941216 35 1 0 -0.139621 -2.106757 -1.696437 36 1 0 -1.790436 -2.680084 -1.375175 37 1 0 -0.406716 -3.491403 -0.618879 38 1 0 -1.041925 1.220496 -1.327632 39 1 0 -2.795740 0.047135 -2.527375 40 1 0 -5.987950 -1.412741 0.962334 41 1 0 -5.199576 -0.321577 -3.118697 42 1 0 -3.531535 2.262171 2.283751 43 1 0 3.077076 -1.351390 3.208469 44 1 0 -2.680768 4.500107 -1.121929 45 1 0 5.103971 -0.961142 2.277616 46 1 0 3.079666 -0.093607 -1.408906 47 1 0 7.235625 -0.248657 1.288015 48 1 0 5.233729 0.620543 -2.418747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067101 3.590061 6.182221 2.933816 0.000000 6 N 2.560281 5.325541 8.705770 3.118506 4.790252 7 N 5.927950 4.716943 6.528862 2.779975 1.349082 8 N 7.147249 4.924125 6.333653 4.780939 2.188533 9 N 9.349039 12.825968 15.767180 9.522795 11.046611 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665045 2.951953 6.380743 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905472 14 C 3.915703 4.113237 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635759 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656903 21 C 5.947519 3.769020 6.059551 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131822 5.853407 23 C 7.483951 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620264 11.117793 5.178966 6.584045 25 C 7.067911 5.335866 6.576415 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546679 7.714034 27 C 4.969550 8.043549 11.056061 4.891166 6.654326 28 C 6.078417 9.981974 13.523433 7.465405 8.727592 29 C 6.287439 9.404826 12.275963 6.059392 7.803163 30 C 6.763993 10.300037 13.462802 7.260775 8.772198 31 C 8.189153 11.689402 14.721560 8.484715 10.007338 32 H 2.771179 2.347684 6.058262 3.301317 4.101747 33 H 3.279880 3.887674 7.436092 2.584892 2.072613 34 H 3.390619 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965120 6.944570 2.514220 5.178661 36 H 4.786863 3.932786 5.450982 3.088257 5.164518 37 H 3.825543 4.624329 7.066261 3.836855 5.931793 38 H 5.200371 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849635 3.386125 6.079310 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175777 6.676118 44 H 8.004249 6.338990 7.069734 4.613562 3.127905 45 H 4.436945 8.684138 12.658761 7.045631 7.964519 46 H 4.894650 7.421948 10.131595 3.959444 5.995372 47 H 6.780631 10.840857 14.517540 8.505530 9.636004 48 H 7.110598 9.882578 12.395969 6.213110 8.106546 6 7 8 9 10 6 N 0.000000 7 N 5.076089 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653127 12.650048 0.000000 10 C 3.219779 2.971847 4.484031 10.357998 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560742 2.423776 3.604928 10.391018 1.545683 13 C 4.661748 3.413566 4.376849 11.802355 1.533383 14 C 3.018268 5.374886 7.004330 10.083405 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289724 4.634796 12.902592 2.575382 17 C 5.488477 3.707324 4.706402 12.196293 2.545599 18 C 1.375811 5.973001 7.738642 6.862019 4.427778 19 C 6.842752 5.211845 5.178304 14.200118 3.864622 20 C 6.823629 4.730793 5.240669 13.550682 3.840644 21 C 6.036067 2.196824 1.321908 12.239244 3.590379 22 C 2.313000 6.458711 7.928451 7.772943 4.804337 23 C 7.386169 5.372001 5.440594 14.472756 4.330026 24 C 2.450739 6.681802 8.582099 5.392648 5.533338 25 C 6.385374 1.323068 1.352047 11.694479 4.115735 26 C 3.739551 7.862292 9.654470 4.830679 6.822996 27 C 2.824419 6.477758 8.557762 4.833367 5.586922 28 C 4.872929 8.715723 10.576114 3.508789 7.918818 29 C 4.208938 7.485391 9.581644 3.511291 6.878003 30 C 5.066115 8.551877 10.547452 2.591305 7.948110 31 C 6.461059 9.681165 11.682614 1.162248 9.264828 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940051 2.725272 4.166195 9.409599 2.157531 34 H 4.034934 3.299853 3.917332 11.068477 2.192961 35 H 2.782155 5.277337 7.149379 9.292572 2.821640 36 H 4.055076 5.497627 6.954242 11.043918 2.762719 37 H 3.255055 6.380696 7.965403 10.132138 3.498323 38 H 3.769593 1.929056 4.057151 9.677412 1.932008 39 H 5.258211 3.564522 4.956433 11.492172 2.703829 40 H 7.575518 6.043430 5.725227 15.040095 4.727884 41 H 7.566501 5.313058 5.835532 13.962478 4.710960 42 H 6.385517 3.225927 2.150441 12.848343 3.997231 43 H 3.356522 7.315578 8.669439 7.745193 5.823515 44 H 7.091493 2.102306 2.148093 11.856040 4.950860 45 H 4.102941 8.278264 9.914087 5.632488 7.118238 46 H 2.440835 5.731398 7.891580 5.654987 4.800054 47 H 5.840504 9.667125 11.452906 3.488472 8.900256 48 H 4.838903 7.619981 9.775774 3.493138 7.203198 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640715 1.396149 3.620052 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162067 21 C 4.891701 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563764 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543761 7.031998 5.322559 3.580382 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685253 8.328175 6.595624 4.727017 27 C 5.209635 5.785383 7.039586 5.365040 4.114399 28 C 7.353956 7.809123 9.428931 7.668573 5.973147 29 C 6.571071 7.051357 8.307931 6.635091 5.499452 30 C 7.534306 7.974357 9.425683 7.691130 6.301630 31 C 8.908447 9.295371 10.723867 8.996557 7.712264 32 H 1.094813 2.819714 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150161 5.083099 3.426089 5.633026 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441167 7.184536 5.796171 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352387 6.867382 8.598831 6.902596 4.858215 46 H 4.552319 5.179642 6.189231 4.603433 3.702329 47 H 8.295290 8.715222 10.415138 8.644094 6.871676 48 H 7.033789 7.480666 8.555456 6.964807 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808524 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806560 4.478979 4.968643 22 C 6.648108 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903838 7.786318 1.469629 9.254918 9.154906 25 C 4.861518 4.328649 7.237746 5.529105 5.053337 26 C 9.117618 9.145218 2.510049 10.482706 10.510231 27 C 8.097922 7.561349 2.478921 9.399759 8.933405 28 C 10.310570 10.136681 3.778514 11.668277 11.514813 29 C 9.417335 8.728038 3.758380 10.702008 10.089644 30 C 10.450991 9.955827 4.270742 11.773994 11.330047 31 C 11.795448 11.172366 5.699779 13.103942 12.536803 32 H 2.737326 3.840783 4.307101 3.963156 4.805919 33 H 4.134278 4.488498 3.602845 5.466096 5.744433 34 H 2.891722 4.130450 4.755225 4.170793 5.125249 35 H 4.566251 3.837881 4.079913 5.586694 4.992769 36 H 3.377547 2.988434 5.339510 4.157674 3.834869 37 H 4.549278 4.619436 4.296258 5.509135 5.565856 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644278 4.777228 7.078291 4.330017 5.335731 43 H 7.566083 8.324836 2.218450 8.906869 9.576065 44 H 5.749553 4.879502 7.945256 6.311827 5.509610 45 H 9.243668 9.539399 2.743479 10.610962 10.878280 46 H 7.330837 6.597819 2.663345 8.588039 7.958784 47 H 11.244276 11.168493 4.655468 12.610664 12.545278 48 H 9.755265 8.808441 4.626447 10.985241 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029963 8.838847 0.000000 24 C 7.794537 2.538645 9.791055 0.000000 25 C 2.086570 7.652993 5.590020 7.924484 0.000000 26 C 8.852610 3.030026 11.093488 1.402127 9.055827 27 C 7.936065 3.772589 9.744819 1.401826 7.709472 28 C 9.883977 4.412454 12.195320 2.423649 9.872893 29 C 9.069353 4.954926 10.977513 2.423791 8.649492 30 C 9.987145 5.218168 12.148554 2.801346 9.692504 31 C 11.210936 6.623674 13.417958 4.230403 10.765330 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810969 6.127738 4.619758 3.868348 34 H 2.646651 4.575537 5.115135 6.014864 4.133100 35 H 6.382245 4.856902 5.738622 4.878539 6.504968 36 H 6.127435 5.779513 4.325407 6.384901 6.556327 37 H 6.989405 4.637626 5.936478 5.353093 7.577072 38 H 3.679610 5.651647 5.129467 5.596206 3.147046 39 H 4.684176 7.266562 3.374083 7.406548 4.284262 40 H 4.983931 8.500546 2.161516 9.970625 6.271238 41 H 5.760230 9.423686 2.143443 9.829095 5.527621 42 H 1.081255 6.924627 5.119669 8.182868 3.146343 43 H 7.595595 1.080581 9.809716 2.947932 8.457566 44 H 3.131922 8.474917 6.178974 8.491063 1.081304 45 H 9.020297 2.734645 11.339593 2.163448 9.450573 46 H 7.315661 4.032622 8.835659 2.144818 6.982013 47 H 10.746610 5.075064 13.187782 3.407519 10.795537 48 H 9.384274 5.896530 11.128791 3.407726 8.735399 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133304 8.072623 7.511672 8.386584 33 H 5.709757 4.911587 6.804960 6.148375 6.998996 34 H 7.048163 6.464173 8.264027 7.770565 8.588515 35 H 6.211565 4.667520 7.149913 5.852162 7.001058 36 H 7.676297 6.349133 8.732419 7.586809 8.698697 37 H 6.506709 5.546885 7.603077 6.796087 7.734583 38 H 6.924806 5.236907 7.774023 6.310401 7.511404 39 H 8.794843 7.002203 9.678300 8.076359 9.363721 40 H 11.139580 10.224118 12.374199 11.553808 12.569803 41 H 11.209323 9.477712 12.141181 10.556066 11.849050 42 H 9.172724 8.486698 10.285272 9.676616 10.519790 43 H 2.924132 4.318469 4.259327 5.319256 5.300019 44 H 9.621294 8.125527 10.326241 8.943099 10.019329 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314897 3.267285 0.000000 34 H 9.949100 2.606438 1.780764 0.000000 35 H 8.242554 3.058884 4.237519 4.730085 0.000000 36 H 9.976723 2.501385 4.709216 4.529977 1.776824 37 H 9.043363 2.479274 4.850793 4.872645 1.774743 38 H 8.676871 4.031684 2.579977 3.457965 3.467100 39 H 10.511522 4.295909 4.523059 4.587541 3.519187 40 H 13.926521 4.492675 6.144100 4.649957 6.461709 41 H 12.992841 5.783569 6.598872 6.127112 5.550931 42 H 11.790341 4.886868 3.595790 2.547121 6.814287 43 H 6.634988 5.148145 4.651360 5.356385 5.914036 44 H 10.994513 6.956058 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913862 7.067248 6.678382 46 H 4.599323 5.561071 4.424058 5.957844 3.807789 47 H 2.672071 8.952577 7.694217 9.104386 8.170297 48 H 2.674057 8.040047 6.640358 8.296661 6.069002 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676649 2.427349 0.000000 40 H 4.968826 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266450 4.782464 2.502806 4.297323 42 H 6.391013 7.161938 4.508362 5.347402 4.613578 43 H 6.816737 5.600452 6.645072 8.327410 9.339357 44 H 7.239611 8.323978 3.672053 4.670916 7.088257 45 H 7.989398 6.720087 7.451805 9.301074 11.178757 46 H 5.514426 4.931939 4.326776 5.982573 9.464912 47 H 9.719784 8.518041 8.804423 10.736525 13.278709 48 H 7.830841 7.208484 6.397993 8.050650 11.895042 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588588 0.000000 44 H 5.794835 4.163030 9.281441 0.000000 45 H 11.648704 9.217469 2.264306 10.098728 0.000000 46 H 8.457022 7.930535 4.785622 7.373410 4.294283 47 H 13.193129 11.100787 4.711442 11.255818 2.455788 48 H 10.499113 10.081580 6.340759 8.909097 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978571306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2076. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2312 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2076. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2433 766. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 -0.000001369 -0.000000900 2 9 0.000000166 -0.000001161 -0.000000321 3 9 0.000000001 0.000000365 -0.000000116 4 8 -0.000000096 0.000000660 0.000000246 5 7 0.000000056 -0.000000491 0.000001075 6 7 0.000000072 -0.000000044 -0.000000516 7 7 -0.000000302 0.000000147 0.000001757 8 7 -0.000000212 -0.000000420 0.000002230 9 7 -0.000000096 0.000001422 0.000000045 10 6 0.000000043 0.000000008 0.000000017 11 6 0.000000119 -0.000000198 -0.000000734 12 6 -0.000000007 -0.000000604 0.000000583 13 6 0.000000041 0.000000079 -0.000000021 14 6 0.000000091 0.000000456 -0.000001267 15 6 0.000000166 -0.000000458 -0.000000800 16 6 0.000000066 -0.000000514 -0.000000105 17 6 -0.000000153 0.000000754 0.000000028 18 6 0.000000111 -0.000000431 -0.000000682 19 6 0.000000020 -0.000000415 -0.000000258 20 6 -0.000000106 0.000000853 0.000000105 21 6 -0.000000068 -0.000001026 0.000001737 22 6 0.000000245 -0.000001147 -0.000000861 23 6 -0.000000012 0.000000285 -0.000000137 24 6 0.000000033 -0.000000057 -0.000000501 25 6 -0.000000137 -0.000000111 0.000002182 26 6 0.000000114 -0.000000398 -0.000000611 27 6 -0.000000010 0.000000688 -0.000000243 28 6 0.000000073 0.000000006 -0.000000569 29 6 -0.000000015 0.000001053 -0.000000031 30 6 0.000000018 0.000000726 -0.000000234 31 6 -0.000000392 0.000000981 0.000000080 32 1 0.000000154 -0.000000652 -0.000000945 33 1 -0.000000012 -0.000000665 0.000000625 34 1 0.000000075 -0.000001179 0.000000405 35 1 0.000000015 0.000000906 -0.000001084 36 1 0.000000057 0.000000634 -0.000001302 37 1 0.000000157 0.000000306 -0.000001820 38 1 -0.000000153 0.000000620 0.000000777 39 1 -0.000000156 0.000001199 0.000000254 40 1 0.000000134 -0.000000871 -0.000000350 41 1 -0.000000158 0.000001383 0.000000207 42 1 -0.000000040 -0.000001467 0.000001565 43 1 0.000000266 -0.000001575 -0.000000849 44 1 -0.000000345 0.000000449 0.000002673 45 1 0.000000188 -0.000000974 -0.000000766 46 1 -0.000000071 0.000000949 -0.000000166 47 1 0.000000057 -0.000000316 -0.000000518 48 1 -0.000000200 0.000001613 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000729 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 0.000000039 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 DE= 1.27D-11 DEPred=-1.33D-11 R=-9.55D-01 Trust test=-9.55D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00128 0.00280 0.00299 0.00363 0.00545 Eigenvalues --- 0.00588 0.00971 0.01212 0.01473 0.01509 Eigenvalues --- 0.01807 0.01909 0.02001 0.02067 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02175 0.02185 Eigenvalues --- 0.02199 0.02207 0.02212 0.02238 0.02249 Eigenvalues --- 0.02260 0.02274 0.02279 0.02300 0.02462 Eigenvalues --- 0.02500 0.02519 0.02705 0.02898 0.03923 Eigenvalues --- 0.04859 0.04945 0.05404 0.05560 0.05632 Eigenvalues --- 0.05712 0.05871 0.06072 0.06567 0.06618 Eigenvalues --- 0.06988 0.08221 0.08387 0.09320 0.12487 Eigenvalues --- 0.14592 0.15020 0.15422 0.15982 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16078 0.16091 0.16216 0.17045 0.17169 Eigenvalues --- 0.17834 0.18990 0.20609 0.22062 0.22339 Eigenvalues --- 0.22722 0.23166 0.23297 0.23904 0.24177 Eigenvalues --- 0.24462 0.24715 0.24955 0.25038 0.25168 Eigenvalues --- 0.25281 0.25725 0.25876 0.26773 0.27138 Eigenvalues --- 0.28261 0.28854 0.29738 0.30994 0.31703 Eigenvalues --- 0.32392 0.33172 0.33786 0.34457 0.34508 Eigenvalues --- 0.34537 0.34575 0.34785 0.35292 0.35338 Eigenvalues --- 0.35403 0.35442 0.35465 0.35537 0.35561 Eigenvalues --- 0.35607 0.35634 0.35840 0.36006 0.36091 Eigenvalues --- 0.36282 0.41302 0.42107 0.42504 0.43029 Eigenvalues --- 0.43132 0.44987 0.45269 0.45710 0.46411 Eigenvalues --- 0.46772 0.47094 0.47633 0.47723 0.47782 Eigenvalues --- 0.48971 0.49404 0.49703 0.50709 0.52467 Eigenvalues --- 0.53639 0.54408 0.55905 0.56984 0.61535 Eigenvalues --- 0.64326 0.68060 1.26667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.38665586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28195294D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 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-0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000036 0.000004 NO Predicted change in Energy=-1.385942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721255 2.571824 2 9 0 -3.563302 -1.081497 1.750263 3 9 0 -7.003150 -1.086612 -1.416447 4 8 0 -0.861109 0.263001 -1.266426 5 7 0 -2.108783 2.032589 0.713256 6 7 0 1.543378 -1.030784 0.240101 7 7 0 -1.804669 2.730429 -0.400547 8 7 0 -3.487956 3.731871 0.714483 9 7 0 8.626435 0.976635 -1.667272 10 6 0 -1.548771 -0.219164 -0.143086 11 6 0 -0.888391 -1.573945 0.260461 12 6 0 -1.411871 0.799742 1.011135 13 6 0 -3.027572 -0.455757 -0.472381 14 6 0 -0.801923 -2.522873 -0.935992 15 6 0 0.473206 -1.397048 0.874665 16 6 0 -3.961895 -0.872436 0.475512 17 6 0 -3.506026 -0.265239 -1.770077 18 6 0 2.642915 -0.977247 1.065333 19 6 0 -5.298927 -1.091084 0.190676 20 6 0 -4.839361 -0.472346 -2.107384 21 6 0 -3.115095 2.640411 1.360339 22 6 0 2.394472 -1.319069 2.371415 23 6 0 -5.715844 -0.882088 -1.115277 24 6 0 3.936043 -0.568145 0.499413 25 6 0 -2.661436 3.737618 -0.355501 26 6 0 5.118848 -0.609094 1.251247 27 6 0 3.995095 -0.122672 -0.828435 28 6 0 6.325097 -0.212505 0.699453 29 6 0 5.196973 0.275542 -1.390828 30 6 0 6.371530 0.234061 -0.628595 31 6 0 7.614816 0.643504 -1.202008 32 1 0 -1.536545 -2.017189 1.023381 33 1 0 -0.351212 1.024850 1.150444 34 1 0 -1.821694 0.405580 1.941209 35 1 0 -0.139624 -2.106778 -1.696427 36 1 0 -1.790441 -2.680098 -1.375163 37 1 0 -0.406724 -3.491416 -0.618860 38 1 0 -1.041921 1.220479 -1.327647 39 1 0 -2.795743 0.047113 -2.527378 40 1 0 -5.987951 -1.412725 0.962350 41 1 0 -5.199581 -0.321597 -3.118692 42 1 0 -3.531517 2.262193 2.283733 43 1 0 3.077077 -1.351394 3.208471 44 1 0 -2.680749 4.500097 -1.121968 45 1 0 5.103986 -0.961258 2.277580 46 1 0 3.079641 -0.093499 -1.408867 47 1 0 7.235638 -0.248752 1.287985 48 1 0 5.233700 0.620670 -2.418702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608806 4.267310 6.290360 0.000000 5 N 5.067110 3.590062 6.182223 2.933815 0.000000 6 N 2.560281 5.325536 8.705769 3.118503 4.790241 7 N 5.927960 4.716943 6.528864 2.779973 1.349082 8 N 7.147259 4.924127 6.333659 4.780939 2.188533 9 N 9.349037 12.825955 15.767176 9.522785 11.046576 10 C 3.857081 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665054 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915699 4.113240 6.383486 2.806026 5.017981 15 C 1.748712 4.142420 7.825693 3.020005 4.295943 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244768 9.960811 4.387881 5.635753 19 C 6.524276 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947529 3.769022 6.059556 4.199098 1.341949 22 C 1.711967 5.994776 10.134951 5.131826 5.853410 23 C 7.483950 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620257 11.117790 5.178963 6.584031 25 C 7.067921 5.335867 6.576419 4.017950 2.086813 26 C 4.704571 8.709300 12.421250 6.546687 7.714050 27 C 4.969549 8.043531 11.056054 4.891145 6.654268 28 C 6.078417 9.981973 13.523434 7.465410 8.727598 29 C 6.287437 9.404808 12.275957 6.059372 7.803105 30 C 6.763992 10.300026 13.462799 7.260767 8.772171 31 C 8.189152 11.689390 14.721556 8.484706 10.007306 32 H 2.771179 2.347684 6.058259 3.301317 4.101747 33 H 3.279891 3.887673 7.436093 2.584892 2.072613 34 H 3.390627 2.298055 6.352006 3.351413 2.058506 35 H 4.375476 4.965122 6.944574 2.514219 5.178660 36 H 4.786860 3.932791 5.450985 3.088254 5.164519 37 H 3.825535 4.624330 7.066262 3.836855 5.931793 38 H 5.200379 4.596736 6.392715 0.976322 2.441926 39 H 6.453554 4.490113 4.496863 2.319357 3.862090 40 H 6.927118 2.570883 2.606847 5.836095 5.194245 41 H 8.345639 5.192454 2.595332 4.753418 5.457018 42 H 5.849644 3.386128 6.079314 4.871496 2.131499 43 H 2.447902 6.803958 11.093735 6.175782 6.676120 44 H 8.004259 6.338990 7.069737 4.613560 3.127904 45 H 4.436944 8.684147 12.658763 7.045647 7.964563 46 H 4.894648 7.421923 10.131585 3.959406 5.995282 47 H 6.780631 10.840861 14.517542 8.505540 9.636028 48 H 7.110596 9.882555 12.395960 6.213080 8.106462 6 7 8 9 10 6 N 0.000000 7 N 5.076079 0.000000 8 N 6.944223 2.253803 0.000000 9 N 7.605097 10.653090 12.650001 0.000000 10 C 3.219774 2.971846 4.484031 10.357987 0.000000 11 C 2.491774 4.450184 5.925838 10.037605 1.560251 12 C 3.560732 2.423776 3.604928 10.390993 1.545683 13 C 4.661745 3.413566 4.376851 11.802346 1.533383 14 C 3.018271 5.374884 7.004331 10.083415 2.548245 15 C 1.296953 4.883743 6.482458 8.864026 2.551787 16 C 5.512578 4.289724 4.634799 12.902582 2.575382 17 C 5.488475 3.707325 4.706405 12.196288 2.545599 18 C 1.375811 5.972996 7.738635 6.862018 4.427776 19 C 6.842749 5.211846 5.178309 14.200110 3.864622 20 C 6.823627 4.730794 5.240674 13.550679 3.840644 21 C 6.036056 2.196824 1.321908 12.239203 3.590380 22 C 2.313000 6.458715 7.928453 7.772941 4.804339 23 C 7.386167 5.372003 5.440600 14.472751 4.330026 24 C 2.450739 6.681788 8.582082 5.392648 5.533333 25 C 6.385363 1.323068 1.352047 11.694434 4.115734 26 C 3.739549 7.862310 9.654489 4.830678 6.823002 27 C 2.824422 6.477696 8.557695 4.833366 5.586902 28 C 4.872927 8.715730 10.576120 3.508789 7.918820 29 C 4.208940 7.485327 9.581572 3.511291 6.877983 30 C 5.066115 8.551848 10.547416 2.591305 7.948101 31 C 6.461059 9.681131 11.682572 1.162248 9.264817 32 H 3.327529 4.963802 6.079071 10.931091 2.143289 33 H 2.940039 2.725272 4.166195 9.409569 2.157530 34 H 4.034925 3.299853 3.917332 11.068452 2.192961 35 H 2.782157 5.277334 7.149379 9.292582 2.821640 36 H 4.055079 5.497625 6.954244 11.043927 2.762719 37 H 3.255061 6.380695 7.965404 10.132157 3.498323 38 H 3.769588 1.929054 4.057150 9.677392 1.932008 39 H 5.258210 3.564523 4.956436 11.492168 2.703829 40 H 7.575515 6.043431 5.725232 15.040087 4.727884 41 H 7.566501 5.313060 5.835537 13.962476 4.710959 42 H 6.385506 3.225927 2.150442 12.848303 3.997232 43 H 3.356522 7.315582 8.669441 7.745189 5.823517 44 H 7.091483 2.102305 2.148093 11.855992 4.950859 45 H 4.102936 8.278311 9.914141 5.632489 7.118252 46 H 2.440841 5.731297 7.891476 5.654987 4.800020 47 H 5.840502 9.667151 11.452935 3.488471 8.900263 48 H 4.838906 7.619887 9.775668 3.493137 7.203171 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897934 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834280 4.483822 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670693 4.427405 5.898384 4.273309 2.218158 19 C 4.437437 4.399725 2.449967 4.852055 5.820564 20 C 4.736072 4.805315 2.440510 4.677362 6.162066 21 C 4.891701 2.531991 3.598997 6.106013 5.423362 22 C 3.911302 4.563767 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183718 6.521457 24 C 4.933953 5.543749 7.031994 5.322562 3.580381 25 C 5.633454 3.472783 4.210951 6.556561 6.140365 26 C 6.164374 6.685264 8.328178 6.595612 4.727015 27 C 5.209638 5.785339 7.039572 5.365065 4.114400 28 C 7.353954 7.809127 9.428933 7.668565 5.973145 29 C 6.571073 7.051314 8.307916 6.635115 5.499453 30 C 7.534306 7.974336 9.425676 7.691138 6.301629 31 C 8.908447 9.295347 10.723859 8.996566 7.712264 32 H 1.094813 2.819715 2.626506 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140373 2.573190 34 H 2.759437 1.090117 2.832218 4.230137 3.107016 35 H 2.161937 4.171015 3.544630 1.090888 2.736749 36 H 2.170837 4.236392 2.700593 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718690 38 H 3.217835 2.404950 2.735700 3.771428 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633028 6.461771 41 H 5.619022 5.714860 3.426162 5.380445 7.020257 42 H 5.078947 2.872485 3.903508 6.380765 5.604759 43 H 4.946234 5.441169 7.184537 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272322 6.979276 45 H 6.352380 6.867416 8.598840 6.902568 4.858210 46 H 4.552324 5.179572 6.189207 4.603478 3.702332 47 H 8.295287 8.715239 10.415143 8.644078 6.871674 48 H 7.033793 7.480606 8.555435 6.964843 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631922 6.808523 0.000000 19 C 1.384410 2.782277 7.990672 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720226 4.288955 6.806553 4.478983 4.968647 22 C 6.648107 7.285492 1.372740 7.999749 8.550142 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903833 7.786317 1.469629 9.254914 9.154904 25 C 4.861519 4.328651 7.237739 5.529107 5.053340 26 C 9.117620 9.145222 2.510049 10.482707 10.510234 27 C 8.097908 7.561339 2.478921 9.399747 8.933398 28 C 10.310570 10.136683 3.778513 11.668276 11.514815 29 C 9.417321 8.728027 3.758380 10.701996 10.089637 30 C 10.450984 9.955823 4.270741 11.773987 11.330044 31 C 11.795439 11.172361 5.699778 13.103935 12.536799 32 H 2.737324 3.840780 4.307102 3.963153 4.805915 33 H 4.134278 4.488499 3.602837 5.466096 5.744433 34 H 2.891721 4.130450 4.755219 4.170793 5.125249 35 H 4.566253 3.837884 4.079912 5.586698 4.992772 36 H 3.377551 2.988433 5.339510 4.157678 3.834870 37 H 4.549279 4.619436 4.296260 5.509136 5.565856 38 H 4.019691 2.911171 4.912675 5.076487 4.230153 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642459 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644281 4.777231 7.078283 4.330022 5.335735 43 H 7.566082 8.324838 2.218450 8.906867 9.576065 44 H 5.749555 4.879503 7.945249 6.311829 5.509613 45 H 9.243675 9.539407 2.743477 10.610967 10.878285 46 H 7.330815 6.597802 2.663345 8.588021 7.958771 47 H 11.244280 11.168499 4.655468 12.610667 12.545283 48 H 9.755245 8.808426 4.626447 10.985225 10.136970 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029968 8.838847 0.000000 24 C 7.794521 2.538645 9.791052 0.000000 25 C 2.086570 7.652997 5.590023 7.924468 0.000000 26 C 8.852626 3.030027 11.093490 1.402127 9.055847 27 C 7.936004 3.772586 9.744811 1.401826 7.709404 28 C 9.883983 4.412454 12.195321 2.423649 9.872901 29 C 9.069288 4.954923 10.977505 2.423791 8.649420 30 C 9.987113 5.218166 12.148550 2.801345 9.692470 31 C 11.210898 6.623672 13.417953 4.230402 10.765290 32 H 4.929360 4.213961 4.829995 5.685375 6.023661 33 H 3.208292 3.810972 6.127739 4.619743 3.868347 34 H 2.646651 4.575538 5.115135 6.014852 4.133100 35 H 6.382245 4.856899 5.738626 4.878542 6.504966 36 H 6.127438 5.779511 4.325410 6.384904 6.556327 37 H 6.989406 4.637622 5.936478 5.353099 7.577071 38 H 3.679609 5.651651 5.129468 5.596199 3.147044 39 H 4.684178 7.266564 3.374083 7.406547 4.284264 40 H 4.983935 8.500544 2.161516 9.970620 6.271241 41 H 5.760234 9.423687 2.143443 9.829094 5.527625 42 H 1.081255 6.924628 5.119674 8.182851 3.146343 43 H 7.595597 1.080581 9.809715 2.947931 8.457569 44 H 3.131922 8.474921 6.178977 8.491047 1.081304 45 H 9.020346 2.734648 11.339598 2.163448 9.450626 46 H 7.315567 4.032618 8.835646 2.144818 6.981906 47 H 10.746635 5.075065 13.187785 3.407519 10.795567 48 H 9.384183 5.896527 11.128779 3.407725 8.735293 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806534 6.133308 8.072622 7.511676 8.386585 33 H 5.709772 4.911533 6.804965 6.148324 6.998971 34 H 7.048172 6.464133 8.264030 7.770525 8.588494 35 H 6.211551 4.667547 7.149904 5.852188 7.001066 36 H 7.676286 6.349155 8.732411 7.586831 8.698705 37 H 6.506691 5.546925 7.603067 6.796126 7.734598 38 H 6.924818 5.236869 7.774029 6.310364 7.511388 39 H 8.794848 7.002193 9.678303 8.076350 9.363718 40 H 11.139581 10.224107 12.374198 11.553796 12.569796 41 H 11.209326 9.477707 12.141183 10.556061 11.849049 42 H 9.172738 8.486640 10.285276 9.676555 10.519759 43 H 2.924135 4.318464 4.259328 5.319251 5.300015 44 H 9.621314 8.125457 10.326250 8.943022 10.019293 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314870 3.267286 0.000000 34 H 9.949077 2.606440 1.780764 0.000000 35 H 8.242563 3.058884 4.237516 4.730085 0.000000 36 H 9.976732 2.501385 4.709215 4.529979 1.776824 37 H 9.043380 2.479274 4.850791 4.872645 1.774743 38 H 8.676853 4.031684 2.579977 3.457965 3.467099 39 H 10.511518 4.295906 4.523060 4.587541 3.519189 40 H 13.926514 4.492673 6.144100 4.649956 6.461712 41 H 12.992839 5.783566 6.598873 6.127112 5.550934 42 H 11.790305 4.886871 3.595789 2.547121 6.814288 43 H 6.634984 5.148146 4.651363 5.356386 5.914034 44 H 10.994470 6.956057 4.761086 5.185180 7.101980 45 H 4.581163 6.839931 5.913903 7.067280 6.678353 46 H 4.599323 5.561078 4.423973 5.957783 3.807841 47 H 2.672070 8.952574 7.694237 9.104401 8.170279 48 H 2.674057 8.040053 6.640287 8.296606 6.069042 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807058 0.000000 39 H 3.126645 4.676648 2.427350 0.000000 40 H 4.968831 6.162083 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782465 2.502806 4.297323 42 H 6.391017 7.161940 4.508361 5.347404 4.613582 43 H 6.816736 5.600449 6.645076 8.327412 9.339355 44 H 7.239610 8.323976 3.672051 4.670917 7.088260 45 H 7.989372 6.720044 7.451833 9.301083 11.178762 46 H 5.514466 4.932007 4.326709 5.982556 9.464896 47 H 9.719769 8.518018 8.804439 10.736532 13.278711 48 H 7.830875 7.208541 6.397937 8.050635 11.895026 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468837 7.588588 0.000000 44 H 5.794839 4.163030 9.281444 0.000000 45 H 11.648709 9.217516 2.264316 10.098783 0.000000 46 H 8.457012 7.930447 4.785615 7.373299 4.294283 47 H 13.193134 11.100810 4.711445 11.255850 2.455790 48 H 10.499105 10.081494 6.340752 8.908983 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984112416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3036 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000282 -0.000001372 -0.000000999 2 9 0.000000121 -0.000001163 -0.000000319 3 9 -0.000000133 0.000000344 -0.000000168 4 8 -0.000000014 0.000000537 0.000000241 5 7 -0.000000249 -0.000000504 0.000001555 6 7 -0.000000028 -0.000000044 -0.000000596 7 7 -0.000000131 0.000000099 0.000001608 8 7 -0.000000083 -0.000000823 0.000002315 9 7 -0.000000277 0.000001339 0.000000127 10 6 -0.000000099 -0.000000097 0.000000066 11 6 0.000000075 -0.000000173 -0.000000768 12 6 0.000000069 -0.000000716 0.000000540 13 6 -0.000000102 0.000000049 -0.000000093 14 6 0.000000051 0.000000434 -0.000001268 15 6 0.000000138 -0.000000454 -0.000000704 16 6 0.000000134 -0.000000449 -0.000000284 17 6 0.000000012 0.000000758 0.000000251 18 6 0.000000145 -0.000000466 -0.000000544 19 6 0.000000060 -0.000000421 -0.000000225 20 6 -0.000000123 0.000000869 0.000000028 21 6 -0.000000043 -0.000000882 0.000001553 22 6 0.000000164 -0.000001171 -0.000000745 23 6 0.000000089 0.000000269 0.000000049 24 6 0.000000086 -0.000000068 -0.000000462 25 6 -0.000000358 0.000000262 0.000002239 26 6 0.000000201 -0.000000353 -0.000000562 27 6 -0.000000043 0.000000692 -0.000000378 28 6 -0.000000054 -0.000000055 -0.000000384 29 6 -0.000000109 0.000001020 -0.000000111 30 6 -0.000000080 0.000000687 -0.000000197 31 6 0.000000095 0.000001168 -0.000000156 32 1 0.000000248 -0.000000637 -0.000000958 33 1 0.000000039 -0.000000635 0.000000640 34 1 0.000000076 -0.000001132 0.000000354 35 1 0.000000018 0.000000905 -0.000001094 36 1 0.000000084 0.000000635 -0.000001297 37 1 0.000000157 0.000000294 -0.000001836 38 1 -0.000000201 0.000000720 0.000000764 39 1 -0.000000162 0.000001216 0.000000222 40 1 0.000000151 -0.000000875 -0.000000354 41 1 -0.000000185 0.000001394 0.000000146 42 1 0.000000043 -0.000001389 0.000001406 43 1 0.000000274 -0.000001573 -0.000000873 44 1 -0.000000332 0.000000463 0.000002647 45 1 0.000000186 -0.000000931 -0.000000733 46 1 -0.000000092 0.000000924 -0.000000208 47 1 0.000000094 -0.000000287 -0.000000474 48 1 -0.000000197 0.000001595 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002647 RMS 0.000000729 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 0.000000048 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 DE= 6.82D-12 DEPred=-1.39D-11 R=-4.92D-01 Trust test=-4.92D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00118 0.00192 0.00295 0.00361 0.00561 Eigenvalues --- 0.00626 0.00969 0.01242 0.01466 0.01515 Eigenvalues --- 0.01805 0.01909 0.02015 0.02066 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02185 Eigenvalues --- 0.02200 0.02208 0.02212 0.02239 0.02249 Eigenvalues --- 0.02264 0.02277 0.02284 0.02303 0.02463 Eigenvalues --- 0.02497 0.02520 0.02703 0.02897 0.03933 Eigenvalues --- 0.04900 0.04966 0.05418 0.05565 0.05634 Eigenvalues --- 0.05713 0.05873 0.06105 0.06568 0.06635 Eigenvalues --- 0.06998 0.08271 0.08390 0.09333 0.12608 Eigenvalues --- 0.14749 0.15120 0.15412 0.15988 0.16000 Eigenvalues --- 0.16003 0.16003 0.16006 0.16014 0.16017 Eigenvalues --- 0.16077 0.16096 0.16222 0.17067 0.17162 Eigenvalues --- 0.17920 0.19001 0.20560 0.22061 0.22331 Eigenvalues --- 0.22729 0.23208 0.23317 0.23985 0.24181 Eigenvalues --- 0.24501 0.24726 0.24956 0.25037 0.25148 Eigenvalues --- 0.25285 0.25732 0.25885 0.26818 0.27187 Eigenvalues --- 0.28267 0.28864 0.29739 0.31070 0.31697 Eigenvalues --- 0.32435 0.33167 0.33789 0.34460 0.34513 Eigenvalues --- 0.34539 0.34584 0.34788 0.35275 0.35394 Eigenvalues --- 0.35405 0.35466 0.35472 0.35549 0.35571 Eigenvalues --- 0.35620 0.35632 0.35839 0.36013 0.36105 Eigenvalues --- 0.36251 0.41434 0.42177 0.42524 0.43043 Eigenvalues --- 0.43125 0.45036 0.45385 0.45718 0.46444 Eigenvalues --- 0.46762 0.47123 0.47641 0.47730 0.47811 Eigenvalues --- 0.48945 0.49504 0.49726 0.50693 0.52700 Eigenvalues --- 0.53799 0.54547 0.56225 0.57021 0.61566 Eigenvalues --- 0.64377 0.68325 1.26878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.15286071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46419 0.53581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 -0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 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3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000018 0.000004 NO Predicted change in Energy=-1.470186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721256 2.571821 2 9 0 -3.563303 -1.081504 1.750259 3 9 0 -7.003149 -1.086610 -1.416454 4 8 0 -0.861109 0.263009 -1.266422 5 7 0 -2.108787 2.032588 0.713265 6 7 0 1.543379 -1.030782 0.240099 7 7 0 -1.804674 2.730433 -0.400535 8 7 0 -3.487963 3.731867 0.714497 9 7 0 8.626440 0.976620 -1.667277 10 6 0 -1.548772 -0.219162 -0.143084 11 6 0 -0.888390 -1.573943 0.260458 12 6 0 -1.411874 0.799741 1.011140 13 6 0 -3.027572 -0.455755 -0.472382 14 6 0 -0.801922 -2.522867 -0.935998 15 6 0 0.473207 -1.397046 0.874663 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506025 -0.265232 -1.770078 18 6 0 2.642916 -0.977246 1.065332 19 6 0 -5.298926 -1.091086 0.190671 20 6 0 -4.839359 -0.472339 -2.107387 21 6 0 -3.115101 2.640406 1.360350 22 6 0 2.394473 -1.319068 2.371413 23 6 0 -5.715843 -0.882086 -1.115282 24 6 0 3.936044 -0.568144 0.499412 25 6 0 -2.661443 3.737620 -0.355485 26 6 0 5.118844 -0.609062 1.251256 27 6 0 3.995104 -0.122705 -0.828448 28 6 0 6.325094 -0.212477 0.699461 29 6 0 5.196982 0.275504 -1.390842 30 6 0 6.371534 0.234053 -0.628598 31 6 0 7.614820 0.643492 -1.202012 32 1 0 -1.536543 -2.017190 1.023377 33 1 0 -0.351216 1.024850 1.150451 34 1 0 -1.821697 0.405575 1.941212 35 1 0 -0.139624 -2.106770 -1.696432 36 1 0 -1.790440 -2.680092 -1.375169 37 1 0 -0.406722 -3.491411 -0.618869 38 1 0 -1.041923 1.220486 -1.327640 39 1 0 -2.795741 0.047123 -2.527377 40 1 0 -5.987951 -1.412731 0.962343 41 1 0 -5.199579 -0.321587 -3.118694 42 1 0 -3.531523 2.262183 2.283742 43 1 0 3.077077 -1.351398 3.208469 44 1 0 -2.680756 4.500102 -1.121949 45 1 0 5.103978 -0.961196 2.277599 46 1 0 3.079654 -0.093556 -1.408887 47 1 0 7.235630 -0.248699 1.288002 48 1 0 5.233714 0.620605 -2.418725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067108 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118504 4.790245 7 N 5.927957 4.716943 6.528863 2.779974 1.349082 8 N 7.147256 4.924126 6.333657 4.780939 2.188533 9 N 9.349038 12.825961 15.767177 9.522789 11.046590 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665052 2.951953 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113239 6.383485 2.806027 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244770 9.960812 4.387881 5.635755 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947526 3.769022 6.059555 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131825 5.853410 23 C 7.483951 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620260 11.117791 5.178964 6.584036 25 C 7.067919 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546682 7.714039 27 C 4.969549 8.043540 11.056058 4.891155 6.654296 28 C 6.078417 9.981973 13.523433 7.465407 8.727592 29 C 6.287438 9.404817 12.275960 6.059381 7.803132 30 C 6.763992 10.300031 13.462801 7.260770 8.772182 31 C 8.189153 11.689396 14.721558 8.484710 10.007319 32 H 2.771178 2.347684 6.058261 3.301317 4.101747 33 H 3.279889 3.887673 7.436093 2.584892 2.072613 34 H 3.390625 2.298055 6.352006 3.351413 2.058505 35 H 4.375477 4.965122 6.944573 2.514219 5.178661 36 H 4.786860 3.932789 5.450984 3.088255 5.164519 37 H 3.825537 4.624330 7.066261 3.836855 5.931793 38 H 5.200377 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606847 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849642 3.386128 6.079313 4.871496 2.131499 43 H 2.447902 6.803960 11.093736 6.175781 6.676121 44 H 8.004257 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684142 12.658762 7.045639 7.964538 46 H 4.894649 7.421936 10.131590 3.959425 5.995327 47 H 6.780631 10.840858 14.517541 8.505534 9.636012 48 H 7.110597 9.882566 12.395965 6.213095 8.106502 6 7 8 9 10 6 N 0.000000 7 N 5.076082 0.000000 8 N 6.944227 2.253803 0.000000 9 N 7.605097 10.653105 12.650020 0.000000 10 C 3.219776 2.971847 4.484031 10.357992 0.000000 11 C 2.491774 4.450184 5.925838 10.037605 1.560251 12 C 3.560736 2.423776 3.604928 10.391003 1.545683 13 C 4.661746 3.413566 4.376851 11.802350 1.533383 14 C 3.018271 5.374885 7.004331 10.083411 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289724 4.634798 12.902586 2.575382 17 C 5.488476 3.707324 4.706404 12.196290 2.545599 18 C 1.375811 5.972998 7.738637 6.862019 4.427777 19 C 6.842750 5.211845 5.178307 14.200113 3.864622 20 C 6.823628 4.730793 5.240673 13.550680 3.840644 21 C 6.036060 2.196824 1.321908 12.239219 3.590380 22 C 2.313000 6.458714 7.928453 7.772942 4.804339 23 C 7.386168 5.372002 5.440598 14.472753 4.330026 24 C 2.450739 6.681793 8.582089 5.392648 5.533335 25 C 6.385367 1.323068 1.352047 11.694452 4.115735 26 C 3.739550 7.862299 9.654476 4.830678 6.822998 27 C 2.824420 6.477726 8.557727 4.833366 5.586911 28 C 4.872928 8.715723 10.576113 3.508789 7.918818 29 C 4.208938 7.485357 9.581606 3.511291 6.877993 30 C 5.066115 8.551859 10.547430 2.591305 7.948105 31 C 6.461059 9.681145 11.682588 1.162248 9.264822 32 H 3.327528 4.963803 6.079071 10.931090 2.143289 33 H 2.940043 2.725273 4.166195 9.409581 2.157530 34 H 4.034929 3.299853 3.917332 11.068462 2.192961 35 H 2.782157 5.277336 7.149380 9.292578 2.821640 36 H 4.055078 5.497626 6.954244 11.043924 2.762718 37 H 3.255060 6.380696 7.965404 10.132150 3.498323 38 H 3.769590 1.929055 4.057151 9.677400 1.932008 39 H 5.258210 3.564523 4.956436 11.492170 2.703829 40 H 7.575517 6.043430 5.725230 15.040090 4.727884 41 H 7.566501 5.313059 5.835536 13.962477 4.710960 42 H 6.385510 3.225927 2.150441 12.848319 3.997232 43 H 3.356522 7.315582 8.669442 7.745192 5.823517 44 H 7.091487 2.102306 2.148093 11.856011 4.950860 45 H 4.102939 8.278285 9.914110 5.632488 7.118244 46 H 2.440838 5.731348 7.891528 5.654987 4.800037 47 H 5.840503 9.667134 11.452915 3.488471 8.900258 48 H 4.838904 7.619933 9.775719 3.493138 7.203184 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162067 21 C 4.891701 2.531991 3.598997 6.106013 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543753 7.031996 5.322562 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164376 6.685256 8.328176 6.595619 4.727016 27 C 5.209637 5.785360 7.039579 5.365053 4.114400 28 C 7.353955 7.809122 9.428931 7.668571 5.973146 29 C 6.571072 7.051334 8.307923 6.635104 5.499453 30 C 7.534306 7.974345 9.425679 7.691136 6.301630 31 C 8.908447 9.295357 10.723862 8.996563 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544629 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078947 2.872485 3.903508 6.380765 5.604760 43 H 4.946233 5.441170 7.184537 5.796169 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352384 6.867397 8.598835 6.902584 4.858213 46 H 4.552321 5.179607 6.189219 4.603456 3.702331 47 H 8.295289 8.715228 10.415140 8.644088 6.871675 48 H 7.033791 7.480635 8.555445 6.964825 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808524 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720225 4.288954 6.806555 4.478982 4.968646 22 C 6.648108 7.285492 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154905 25 C 4.861519 4.328651 7.237742 5.529106 5.053339 26 C 9.117619 9.145220 2.510049 10.482706 10.510232 27 C 8.097915 7.561344 2.478921 9.399753 8.933401 28 C 10.310569 10.136681 3.778513 11.668276 11.514814 29 C 9.417328 8.728032 3.758380 10.702002 10.089641 30 C 10.450987 9.955824 4.270742 11.773990 11.330045 31 C 11.795442 11.172363 5.699778 13.103938 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805917 33 H 4.134278 4.488499 3.602840 5.466096 5.744433 34 H 2.891721 4.130450 4.755222 4.170793 5.125248 35 H 4.566252 3.837883 4.079913 5.586696 4.992771 36 H 3.377549 2.988433 5.339511 4.157676 3.834870 37 H 4.549279 4.619436 4.296260 5.509136 5.565856 38 H 4.019691 2.911170 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644281 4.777231 7.078286 4.330021 5.335735 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749554 4.879503 7.945252 6.311828 5.509612 45 H 9.243671 9.539403 2.743478 10.610964 10.878283 46 H 7.330827 6.597810 2.663345 8.588030 7.958778 47 H 11.244277 11.168495 4.655468 12.610665 12.545280 48 H 9.755255 8.808433 4.626447 10.985233 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794527 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590022 7.924474 0.000000 26 C 8.852615 3.030026 11.093489 1.402127 9.055834 27 C 7.936033 3.772587 9.744815 1.401826 7.709437 28 C 9.883976 4.412454 12.195320 2.423649 9.872893 29 C 9.069318 4.954925 10.977509 2.423791 8.649454 30 C 9.987126 5.218168 12.148552 2.801346 9.692483 31 C 11.210913 6.623673 13.417955 4.230402 10.765306 32 H 4.929360 4.213960 4.829997 5.685374 6.023661 33 H 3.208292 3.810972 6.127738 4.619749 3.868348 34 H 2.646651 4.575539 5.115134 6.014857 4.133100 35 H 6.382245 4.856901 5.738625 4.878541 6.504967 36 H 6.127437 5.779512 4.325409 6.384904 6.556327 37 H 6.989406 4.637624 5.936478 5.353098 7.577072 38 H 3.679610 5.651650 5.129467 5.596202 3.147045 39 H 4.684178 7.266564 3.374083 7.406547 4.284264 40 H 4.983934 8.500546 2.161516 9.970622 6.271240 41 H 5.760233 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924628 5.119673 8.182857 3.146343 43 H 7.595598 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474921 6.178976 8.491053 1.081304 45 H 9.020318 2.734646 11.339595 2.163448 9.450596 46 H 7.315614 4.032620 8.835653 2.144818 6.981959 47 H 10.746618 5.075064 13.187783 3.407519 10.795547 48 H 9.384226 5.896528 11.128785 3.407726 8.735344 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072623 7.511674 8.386584 33 H 5.709762 4.911559 6.804960 6.148348 6.998981 34 H 7.048166 6.464153 8.264027 7.770544 8.588503 35 H 6.211560 4.667534 7.149910 5.852176 7.001064 36 H 7.676293 6.349145 8.732416 7.586821 8.698702 37 H 6.506703 5.546906 7.603074 6.796108 7.734593 38 H 6.924811 5.236888 7.774025 6.310382 7.511395 39 H 8.794845 7.002198 9.678301 8.076354 9.363719 40 H 11.139580 10.224112 12.374198 11.553802 12.569799 41 H 11.209325 9.477709 12.141182 10.556063 11.849049 42 H 9.172728 8.486668 10.285270 9.676583 10.519771 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621301 8.125491 10.326242 8.943058 10.019308 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314881 3.267285 0.000000 34 H 9.949087 2.606439 1.780764 0.000000 35 H 8.242560 3.058884 4.237517 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043374 2.479274 4.850792 4.872645 1.774743 38 H 8.676861 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295907 4.523060 4.587541 3.519188 40 H 13.926517 4.492675 6.144100 4.649956 6.461711 41 H 12.992840 5.783568 6.598872 6.127112 5.550933 42 H 11.790319 4.886870 3.595789 2.547121 6.814288 43 H 6.634986 5.148145 4.651364 5.356387 5.914035 44 H 10.994487 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913880 7.067262 6.678369 46 H 4.599323 5.561075 4.424015 5.957813 3.807815 47 H 2.672071 8.952575 7.694224 9.104391 8.170290 48 H 2.674057 8.040050 6.640321 8.296633 6.069023 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807058 0.000000 39 H 3.126646 4.676648 2.427349 0.000000 40 H 4.968829 6.162082 6.053185 4.949699 0.000000 41 H 4.497183 6.266450 4.782464 2.502806 4.297323 42 H 6.391016 7.161940 4.508362 5.347404 4.613581 43 H 6.816736 5.600449 6.645076 8.327412 9.339356 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989387 6.720069 7.451818 9.301078 11.178759 46 H 5.514446 4.931973 4.326743 5.982565 9.464904 47 H 9.719778 8.518032 8.804429 10.736528 13.278709 48 H 7.830858 7.208514 6.397964 8.050642 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468837 7.588589 0.000000 44 H 5.794837 4.163030 9.281445 0.000000 45 H 11.648707 9.217488 2.264310 10.098752 0.000000 46 H 8.457017 7.930491 4.785619 7.373354 4.294283 47 H 13.193131 11.100794 4.711443 11.255830 2.455789 48 H 10.499109 10.081535 6.340756 8.909038 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980937656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3397 3216. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000001372 -0.000000881 2 9 0.000000167 -0.000001166 -0.000000292 3 9 -0.000000026 0.000000361 -0.000000130 4 8 -0.000000079 0.000000637 0.000000262 5 7 -0.000000062 -0.000000458 0.000001220 6 7 0.000000076 -0.000000057 -0.000000553 7 7 -0.000000218 0.000000111 0.000001685 8 7 -0.000000211 -0.000000581 0.000002313 9 7 -0.000000199 0.000001379 0.000000090 10 6 -0.000000015 -0.000000010 0.000000009 11 6 0.000000092 -0.000000206 -0.000000768 12 6 0.000000011 -0.000000644 0.000000579 13 6 0.000000005 0.000000069 -0.000000001 14 6 0.000000077 0.000000464 -0.000001262 15 6 0.000000164 -0.000000435 -0.000000794 16 6 0.000000090 -0.000000479 -0.000000232 17 6 -0.000000102 0.000000752 0.000000103 18 6 0.000000136 -0.000000431 -0.000000650 19 6 0.000000029 -0.000000418 -0.000000254 20 6 -0.000000088 0.000000862 0.000000079 21 6 -0.000000077 -0.000000959 0.000001691 22 6 0.000000215 -0.000001147 -0.000000848 23 6 -0.000000012 0.000000266 -0.000000060 24 6 0.000000045 -0.000000063 -0.000000479 25 6 -0.000000163 -0.000000017 0.000002187 26 6 0.000000014 -0.000000414 -0.000000594 27 6 -0.000000083 0.000000650 -0.000000186 28 6 0.000000026 -0.000000091 -0.000000288 29 6 -0.000000268 0.000001052 -0.000000182 30 6 -0.000000128 0.000000674 -0.000000160 31 6 0.000000181 0.000001177 -0.000000182 32 1 0.000000166 -0.000000653 -0.000000944 33 1 0.000000005 -0.000000658 0.000000625 34 1 0.000000085 -0.000001162 0.000000389 35 1 0.000000016 0.000000904 -0.000001084 36 1 0.000000067 0.000000634 -0.000001299 37 1 0.000000162 0.000000302 -0.000001823 38 1 -0.000000161 0.000000646 0.000000771 39 1 -0.000000164 0.000001203 0.000000243 40 1 0.000000139 -0.000000871 -0.000000355 41 1 -0.000000169 0.000001387 0.000000186 42 1 -0.000000005 -0.000001449 0.000001498 43 1 0.000000255 -0.000001575 -0.000000865 44 1 -0.000000341 0.000000460 0.000002656 45 1 0.000000202 -0.000000962 -0.000000784 46 1 -0.000000066 0.000000954 -0.000000178 47 1 0.000000135 -0.000000307 -0.000000506 48 1 -0.000000165 0.000001638 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000033 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 DE= -8.64D-12 DEPred=-1.47D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00125 0.00276 0.00299 0.00364 0.00547 Eigenvalues --- 0.00591 0.00971 0.01213 0.01478 0.01509 Eigenvalues --- 0.01806 0.01909 0.02008 0.02066 0.02074 Eigenvalues --- 0.02136 0.02144 0.02173 0.02175 0.02185 Eigenvalues --- 0.02199 0.02208 0.02213 0.02238 0.02249 Eigenvalues --- 0.02261 0.02275 0.02279 0.02301 0.02462 Eigenvalues --- 0.02497 0.02519 0.02706 0.02898 0.03925 Eigenvalues --- 0.04869 0.04947 0.05415 0.05560 0.05632 Eigenvalues --- 0.05711 0.05876 0.06066 0.06567 0.06618 Eigenvalues --- 0.06988 0.08225 0.08387 0.09325 0.12498 Eigenvalues --- 0.14610 0.15012 0.15396 0.15983 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16017 Eigenvalues --- 0.16078 0.16091 0.16212 0.17055 0.17172 Eigenvalues --- 0.17806 0.19010 0.20676 0.22061 0.22332 Eigenvalues --- 0.22723 0.23177 0.23280 0.23913 0.24171 Eigenvalues --- 0.24444 0.24714 0.24951 0.25038 0.25146 Eigenvalues --- 0.25286 0.25729 0.25878 0.26775 0.27148 Eigenvalues --- 0.28220 0.28853 0.29742 0.30973 0.31715 Eigenvalues --- 0.32416 0.33168 0.33735 0.34456 0.34509 Eigenvalues --- 0.34539 0.34578 0.34787 0.35289 0.35347 Eigenvalues --- 0.35404 0.35445 0.35473 0.35545 0.35560 Eigenvalues --- 0.35617 0.35636 0.35834 0.36028 0.36090 Eigenvalues --- 0.36277 0.41395 0.42302 0.42502 0.42952 Eigenvalues --- 0.43086 0.45024 0.45229 0.45715 0.46461 Eigenvalues --- 0.46770 0.46972 0.47610 0.47716 0.47797 Eigenvalues --- 0.48965 0.49396 0.49725 0.50716 0.52547 Eigenvalues --- 0.53661 0.54455 0.55921 0.56987 0.61539 Eigenvalues --- 0.64345 0.68015 1.26737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.43723780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24511026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 -0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 -0.00000 -0.00000 -0.71618 D7 1.40695 0.00000 0.00000 -0.00000 -0.00000 1.40695 D8 3.10188 -0.00000 0.00000 -0.00000 -0.00000 3.10188 D9 0.00170 -0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 0.00000 0.00000 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0.00000 -0.00820 D29 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D30 -0.90733 0.00000 0.00000 -0.00000 -0.00000 -0.90733 D31 1.25611 -0.00000 0.00000 -0.00000 -0.00000 1.25610 D32 -2.97754 0.00000 0.00000 -0.00000 -0.00000 -2.97754 D33 -2.97794 0.00000 0.00000 -0.00000 -0.00000 -2.97794 D34 -0.81450 -0.00000 0.00000 -0.00000 -0.00000 -0.81451 D35 1.23504 0.00000 0.00000 -0.00000 -0.00000 1.23503 D36 1.18914 -0.00000 0.00000 -0.00000 -0.00000 1.18914 D37 -2.93061 -0.00000 0.00000 -0.00000 -0.00000 -2.93061 D38 -0.88107 0.00000 0.00000 -0.00000 -0.00000 -0.88107 D39 1.17210 -0.00000 0.00000 0.00000 0.00000 1.17210 D40 -0.91222 0.00000 0.00000 0.00000 0.00000 -0.91222 D41 -3.01295 -0.00000 0.00000 0.00000 0.00000 -3.01295 D42 -3.05994 0.00000 0.00000 0.00000 0.00000 -3.05994 D43 1.13893 0.00000 0.00000 0.00000 0.00000 1.13894 D44 -0.96180 0.00000 0.00000 0.00000 0.00000 -0.96180 D45 -0.95516 -0.00000 0.00000 0.00000 0.00000 -0.95516 D46 -3.03947 -0.00000 0.00000 0.00000 0.00000 -3.03947 D47 1.14298 -0.00000 0.00000 0.00000 0.00000 1.14298 D48 -3.08548 -0.00000 0.00000 0.00000 0.00000 -3.08548 D49 0.06267 0.00000 0.00000 0.00000 0.00000 0.06268 D50 1.13784 0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.97456 -0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 0.00000 0.00000 2.17360 D54 1.12464 0.00000 0.00000 -0.00000 -0.00000 1.12464 D55 -0.97655 0.00000 0.00000 -0.00000 -0.00000 -0.97655 D56 -3.06771 0.00000 0.00000 -0.00000 -0.00000 -3.06771 D57 -1.06628 -0.00000 0.00000 -0.00000 -0.00000 -1.06628 D58 3.11571 -0.00000 0.00000 -0.00000 -0.00000 3.11571 D59 1.02455 -0.00000 0.00000 -0.00000 -0.00000 1.02455 D60 -3.11777 0.00000 0.00000 -0.00000 -0.00000 -3.11777 D61 1.06422 0.00000 0.00000 -0.00000 -0.00000 1.06422 D62 -1.02693 0.00000 0.00000 -0.00000 -0.00000 -1.02694 D63 1.93052 0.00000 0.00000 -0.00000 -0.00000 1.93052 D64 -1.23582 0.00000 0.00000 -0.00000 -0.00000 -1.23582 D65 -2.17802 0.00000 0.00000 -0.00000 -0.00000 -2.17802 D66 0.93883 0.00000 0.00000 -0.00000 -0.00000 0.93883 D67 -0.10803 0.00000 0.00000 -0.00000 -0.00000 -0.10803 D68 3.00882 -0.00000 0.00000 -0.00000 -0.00000 3.00882 D69 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D70 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D71 3.13635 0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13455 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03796 0.00000 0.00000 0.00005 0.00005 -3.03791 D90 0.10440 0.00000 0.00000 0.00005 0.00005 0.10445 D91 0.10928 0.00000 0.00000 0.00005 0.00005 0.10932 D92 -3.03155 0.00000 0.00000 0.00005 0.00005 -3.03150 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 -0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01397 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00001 0.00001 -3.12838 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.447143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721241 2.571830 2 9 0 -3.563304 -1.081494 1.750263 3 9 0 -7.003145 -1.086622 -1.416455 4 8 0 -0.861108 0.263007 -1.266421 5 7 0 -2.108790 2.032591 0.713258 6 7 0 1.543380 -1.030781 0.240103 7 7 0 -1.804676 2.730433 -0.400543 8 7 0 -3.487972 3.731865 0.714479 9 7 0 8.626440 0.976619 -1.667279 10 6 0 -1.548771 -0.219160 -0.143082 11 6 0 -0.888389 -1.573940 0.260465 12 6 0 -1.411875 0.799747 1.011138 13 6 0 -3.027570 -0.455756 -0.472381 14 6 0 -0.801921 -2.522868 -0.935987 15 6 0 0.473208 -1.397040 0.874669 16 6 0 -3.961895 -0.872436 0.475510 17 6 0 -3.506023 -0.265240 -1.770078 18 6 0 2.642917 -0.977243 1.065335 19 6 0 -5.298925 -1.091087 0.190672 20 6 0 -4.839356 -0.472351 -2.107388 21 6 0 -3.115108 2.640408 1.360337 22 6 0 2.394474 -1.319057 2.371419 23 6 0 -5.715841 -0.882094 -1.115282 24 6 0 3.936045 -0.568145 0.499413 25 6 0 -2.661448 3.737617 -0.355500 26 6 0 5.118854 -0.609112 1.251240 27 6 0 3.995095 -0.122658 -0.828431 28 6 0 6.325103 -0.212527 0.699445 29 6 0 5.196973 0.275551 -1.390826 30 6 0 6.371534 0.234053 -0.628598 31 6 0 7.614821 0.643492 -1.202013 32 1 0 -1.536543 -2.017183 1.023386 33 1 0 -0.351217 1.024858 1.150448 34 1 0 -1.821697 0.405585 1.941212 35 1 0 -0.139623 -2.106774 -1.696423 36 1 0 -1.790439 -2.680097 -1.375156 37 1 0 -0.406719 -3.491411 -0.618854 38 1 0 -1.041923 1.220483 -1.327643 39 1 0 -2.795738 0.047112 -2.527378 40 1 0 -5.987950 -1.412729 0.962345 41 1 0 -5.199574 -0.321604 -3.118697 42 1 0 -3.531532 2.262186 2.283729 43 1 0 3.077079 -1.351378 3.208475 44 1 0 -2.680762 4.500097 -1.121967 45 1 0 5.103994 -0.961289 2.277569 46 1 0 3.079638 -0.093472 -1.408858 47 1 0 7.235647 -0.248789 1.287972 48 1 0 5.233698 0.620691 -2.418696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735254 4.675536 0.000000 4 O 4.608803 4.267309 6.290360 0.000000 5 N 5.067107 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705768 3.118503 4.790248 7 N 5.927956 4.716941 6.528864 2.779974 1.349082 8 N 7.147256 4.924120 6.333652 4.780937 2.188533 9 N 9.349038 12.825961 15.767175 9.522788 11.046592 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834249 12 C 3.665051 2.951952 6.380745 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915701 4.113239 6.383482 2.806028 5.017981 15 C 1.748712 4.142422 7.825692 3.020003 4.295944 16 C 5.219832 1.351878 3.588121 3.733421 3.453940 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960811 4.387881 5.635759 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656906 21 C 5.947526 3.769015 6.059551 4.199096 1.341949 22 C 1.711967 5.994780 10.134952 5.131824 5.853412 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977822 7.620262 11.117790 5.178963 6.584041 25 C 7.067918 5.335862 6.576416 4.017950 2.086813 26 C 4.704571 8.709307 12.421251 6.546690 7.714069 27 C 4.969548 8.043533 11.056052 4.891143 6.654271 28 C 6.078417 9.981980 13.523435 7.465413 8.727617 29 C 6.287437 9.404810 12.275954 6.059371 7.803110 30 C 6.763992 10.300032 13.462798 7.260769 8.772184 31 C 8.189152 11.689396 14.721556 8.484709 10.007321 32 H 2.771180 2.347685 6.058259 3.301317 4.101746 33 H 3.279888 3.887673 7.436093 2.584890 2.072613 34 H 3.390624 2.298056 6.352008 3.351413 2.058506 35 H 4.375478 4.965121 6.944568 2.514220 5.178660 36 H 4.786861 3.932789 5.450979 3.088258 5.164519 37 H 3.825538 4.624331 7.066258 3.836856 5.931793 38 H 5.200376 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862091 40 H 6.927121 2.570883 2.606847 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753418 5.457020 42 H 5.849642 3.386118 6.079307 4.871494 2.131499 43 H 2.447902 6.803962 11.093736 6.175779 6.676121 44 H 8.004256 6.338986 7.069734 4.613560 3.127904 45 H 4.436944 8.684156 12.658765 7.045652 7.964587 46 H 4.894647 7.421921 10.131581 3.959400 5.995274 47 H 6.780631 10.840870 14.517544 8.505545 9.636052 48 H 7.110595 9.882555 12.395956 6.213078 8.106462 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944231 2.253803 0.000000 9 N 7.605098 10.653105 12.650025 0.000000 10 C 3.219776 2.971847 4.484029 10.357991 0.000000 11 C 2.491774 4.450185 5.925836 10.037606 1.560251 12 C 3.560738 2.423776 3.604928 10.391004 1.545683 13 C 4.661746 3.413566 4.376846 11.802349 1.533383 14 C 3.018269 5.374886 7.004328 10.083412 2.548246 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289723 4.634792 12.902586 2.575382 17 C 5.488474 3.707326 4.706401 12.196288 2.545598 18 C 1.375811 5.973001 7.738643 6.862019 4.427778 19 C 6.842749 5.211846 5.178301 14.200112 3.864622 20 C 6.823626 4.730796 5.240669 13.550678 3.840644 21 C 6.036063 2.196825 1.321908 12.239224 3.590377 22 C 2.313000 6.458715 7.928457 7.772941 4.804339 23 C 7.386167 5.372003 5.440593 14.472751 4.330026 24 C 2.450739 6.681797 8.582096 5.392648 5.533335 25 C 6.385370 1.323068 1.352047 11.694455 4.115733 26 C 3.739548 7.862329 9.654514 4.830679 6.823007 27 C 2.824422 6.477697 8.557699 4.833367 5.586901 28 C 4.872927 8.715750 10.576148 3.508789 7.918826 29 C 4.208940 7.485331 9.581580 3.511292 6.877984 30 C 5.066115 8.551861 10.547436 2.591305 7.948104 31 C 6.461059 9.681146 11.682594 1.162248 9.264822 32 H 3.327528 4.963802 6.079067 10.931091 2.143289 33 H 2.940047 2.725271 4.166196 9.409582 2.157530 34 H 4.034930 3.299853 3.917332 11.068462 2.192961 35 H 2.782156 5.277336 7.149377 9.292579 2.821639 36 H 4.055077 5.497627 6.954240 11.043924 2.762719 37 H 3.255056 6.380696 7.965401 10.132150 3.498323 38 H 3.769590 1.929055 4.057150 9.677399 1.932008 39 H 5.258208 3.564525 4.956433 11.492167 2.703829 40 H 7.575516 6.043430 5.725223 15.040090 4.727884 41 H 7.566498 5.313062 5.835533 13.962474 4.710959 42 H 6.385513 3.225927 2.150442 12.848324 3.997229 43 H 3.356522 7.315581 8.669445 7.745189 5.823516 44 H 7.091489 2.102306 2.148093 11.856014 4.950859 45 H 4.102934 8.278334 9.914173 5.632489 7.118258 46 H 2.440843 5.731288 7.891469 5.654988 4.800017 47 H 5.840501 9.667176 11.452969 3.488472 8.900270 48 H 4.838907 7.619886 9.775670 3.493138 7.203170 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834278 4.483823 17 C 3.561995 3.640717 1.396149 3.620050 4.910187 18 C 3.670693 4.427411 5.898385 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820565 20 C 4.736070 4.805316 2.440510 4.677359 6.162065 21 C 4.891699 2.531991 3.598992 6.106010 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183715 6.521457 24 C 4.933953 5.543756 7.031995 5.322559 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164373 6.685278 8.328182 6.595604 4.727014 27 C 5.209638 5.785340 7.039571 5.365066 4.114401 28 C 7.353953 7.809141 9.428936 7.668558 5.973145 29 C 6.571074 7.051317 8.307916 6.635115 5.499453 30 C 7.534305 7.974346 9.425678 7.691135 6.301629 31 C 8.908447 9.295358 10.723861 8.996563 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108505 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107017 35 H 2.161937 4.171015 3.544627 1.090888 2.736749 36 H 2.170837 4.236393 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619021 5.714861 3.426162 5.380441 7.020256 42 H 5.078943 2.872484 3.903502 6.380760 5.604759 43 H 4.946234 5.441170 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010261 7.272322 6.979277 45 H 6.352378 6.867433 8.598845 6.902557 4.858209 46 H 4.552326 5.179567 6.189203 4.603485 3.702333 47 H 8.295286 8.715257 10.415148 8.644069 6.871673 48 H 7.033794 7.480606 8.555433 6.964846 6.130234 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631924 6.808522 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142819 2.423864 0.000000 21 C 3.720220 4.288951 6.806561 4.478976 4.968643 22 C 6.648110 7.285492 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903836 7.786316 1.469629 9.254916 9.154903 25 C 4.861515 4.328650 7.237746 5.529103 5.053338 26 C 9.117625 9.145223 2.510048 10.482711 10.510234 27 C 8.097908 7.561335 2.478921 9.399747 8.933394 28 C 10.310575 10.136684 3.778513 11.668280 11.514815 29 C 9.417321 8.728025 3.758380 10.701996 10.089634 30 C 10.450987 9.955822 4.270741 11.773989 11.330043 31 C 11.795442 11.172361 5.699778 13.103937 12.536798 32 H 2.737325 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602844 5.466097 5.744433 34 H 2.891723 4.130452 4.755224 4.170795 5.125251 35 H 4.566250 3.837879 4.079911 5.586694 4.992766 36 H 3.377548 2.988432 5.339509 4.157674 3.834866 37 H 4.549278 4.619434 4.296256 5.509135 5.565853 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644273 4.777226 7.078291 4.330013 5.335730 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749551 4.879502 7.945256 6.311825 5.509611 45 H 9.243682 9.539409 2.743477 10.610972 10.878286 46 H 7.330813 6.597796 2.663345 8.588019 7.958766 47 H 11.244286 11.168501 4.655468 12.610672 12.545284 48 H 9.755244 8.808422 4.626447 10.985224 10.136965 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794534 2.538645 9.791052 0.000000 25 C 2.086570 7.652999 5.590020 7.924480 0.000000 26 C 8.852650 3.030028 11.093491 1.402126 9.055869 27 C 7.936008 3.772585 9.744809 1.401826 7.709407 28 C 9.884008 4.412454 12.195323 2.423649 9.872925 29 C 9.069296 4.954923 10.977503 2.423791 8.649426 30 C 9.987131 5.218166 12.148550 2.801345 9.692487 31 C 11.210918 6.623672 13.417953 4.230402 10.765310 32 H 4.929356 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810974 6.127739 4.619753 3.868348 34 H 2.646651 4.575540 5.115137 6.014859 4.133100 35 H 6.382243 4.856900 5.738621 4.878539 6.504966 36 H 6.127433 5.779511 4.325405 6.384902 6.556326 37 H 6.989403 4.637622 5.936476 5.353093 7.577071 38 H 3.679609 5.651650 5.129468 5.596203 3.147044 39 H 4.684176 7.266562 3.374083 7.406545 4.284264 40 H 4.983928 8.500547 2.161516 9.970623 6.271236 41 H 5.760231 9.423685 2.143443 9.829092 5.527624 42 H 1.081255 6.924633 5.119667 8.182864 3.146343 43 H 7.595600 1.080581 9.809716 2.947930 8.457570 44 H 3.131922 8.474923 6.178974 8.491059 1.081304 45 H 9.020376 2.734649 11.339601 2.163448 9.450654 46 H 7.315560 4.032617 8.835642 2.144818 6.981897 47 H 10.746666 5.075066 13.187788 3.407519 10.795598 48 H 9.384184 5.896526 11.128776 3.407726 8.735293 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511677 8.386584 33 H 5.709789 4.911535 6.804982 6.148328 6.998982 34 H 7.048185 6.464134 8.264043 7.770528 8.588503 35 H 6.211544 4.667549 7.149898 5.852189 7.001063 36 H 7.676279 6.349157 8.732405 7.586832 8.698702 37 H 6.506678 5.546926 7.603054 6.796124 7.734591 38 H 6.924827 5.236868 7.774039 6.310365 7.511395 39 H 8.794848 7.002189 9.678303 8.076346 9.363716 40 H 11.139585 10.224107 12.374203 11.553796 12.569799 41 H 11.209325 9.477702 12.141182 10.556056 11.849046 42 H 9.172762 8.486645 10.285301 9.676563 10.519776 43 H 2.924136 4.318462 4.259328 5.319249 5.300015 44 H 9.621337 8.125459 10.326276 8.943029 10.019312 45 H 1.085173 3.402968 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398920 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314882 3.267286 0.000000 34 H 9.949087 2.606438 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976729 2.501384 4.709216 4.529979 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676860 4.031684 2.579976 3.457965 3.467100 39 H 10.511517 4.295906 4.523060 4.587543 3.519184 40 H 13.926517 4.492674 6.144101 4.649958 6.461708 41 H 12.992837 5.783566 6.598873 6.127115 5.550928 42 H 11.790324 4.886865 3.595791 2.547121 6.814284 43 H 6.634984 5.148147 4.651363 5.356387 5.914035 44 H 10.994491 6.956056 4.761086 5.185180 7.101980 45 H 4.581164 6.839928 5.913925 7.067297 6.678343 46 H 4.599324 5.561080 4.423966 5.957778 3.807850 47 H 2.672071 8.952572 7.694257 9.104417 8.170271 48 H 2.674057 8.040054 6.640287 8.296606 6.069046 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126645 4.676646 2.427351 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497180 6.266446 4.782465 2.502806 4.297323 42 H 6.391010 7.161936 4.508360 5.347401 4.613573 43 H 6.816736 5.600449 6.645074 8.327410 9.339358 44 H 7.239610 8.323976 3.672051 4.670917 7.088255 45 H 7.989362 6.720026 7.451844 9.301084 11.178768 46 H 5.514473 4.932016 4.326701 5.982550 9.464893 47 H 9.719760 8.518001 8.804451 10.736533 13.278717 48 H 7.830879 7.208545 6.397934 8.050630 11.895025 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468835 7.588593 0.000000 44 H 5.794838 4.163030 9.281445 0.000000 45 H 11.648708 9.217546 2.264319 10.098812 0.000000 46 H 8.457006 7.930441 4.785613 7.373289 4.294283 47 H 13.193133 11.100841 4.711447 11.255882 2.455790 48 H 10.499100 10.081496 6.340750 8.908983 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983094375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2824 2631. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000197 -0.000001368 -0.000001073 2 9 0.000000109 -0.000001154 -0.000000365 3 9 -0.000000099 0.000000348 -0.000000143 4 8 -0.000000023 0.000000520 0.000000170 5 7 -0.000000123 -0.000000642 0.000001462 6 7 0.000000026 -0.000000005 -0.000000545 7 7 -0.000000195 0.000000179 0.000001626 8 7 -0.000000021 -0.000000633 0.000002139 9 7 -0.000000235 0.000001363 0.000000110 10 6 0.000000015 -0.000000113 0.000000130 11 6 0.000000072 -0.000000101 -0.000000711 12 6 0.000000062 -0.000000666 0.000000529 13 6 -0.000000057 0.000000082 -0.000000195 14 6 0.000000086 0.000000382 -0.000001303 15 6 0.000000150 -0.000000514 -0.000000650 16 6 0.000000057 -0.000000525 -0.000000028 17 6 -0.000000057 0.000000771 0.000000146 18 6 0.000000073 -0.000000474 -0.000000606 19 6 0.000000071 -0.000000413 -0.000000212 20 6 -0.000000194 0.000000847 0.000000078 21 6 -0.000000008 -0.000000949 0.000001591 22 6 0.000000240 -0.000001179 -0.000000755 23 6 0.000000119 0.000000311 -0.000000109 24 6 0.000000092 -0.000000062 -0.000000474 25 6 -0.000000445 0.000000220 0.000002311 26 6 0.000000253 -0.000000338 -0.000000606 27 6 -0.000000013 0.000000713 -0.000000405 28 6 -0.000000064 -0.000000035 -0.000000450 29 6 -0.000000007 0.000001008 -0.000000021 30 6 -0.000000055 0.000000708 -0.000000239 31 6 -0.000000143 0.000001084 -0.000000054 32 1 0.000000243 -0.000000634 -0.000000958 33 1 0.000000017 -0.000000634 0.000000651 34 1 0.000000051 -0.000001173 0.000000372 35 1 0.000000020 0.000000920 -0.000001095 36 1 0.000000068 0.000000641 -0.000001298 37 1 0.000000144 0.000000310 -0.000001829 38 1 -0.000000190 0.000000720 0.000000787 39 1 -0.000000135 0.000001212 0.000000240 40 1 0.000000144 -0.000000882 -0.000000344 41 1 -0.000000173 0.000001393 0.000000173 42 1 -0.000000018 -0.000001404 0.000001504 43 1 0.000000292 -0.000001564 -0.000000862 44 1 -0.000000321 0.000000432 0.000002667 45 1 0.000000182 -0.000000934 -0.000000719 46 1 -0.000000074 0.000000922 -0.000000203 47 1 0.000000074 -0.000000282 -0.000000484 48 1 -0.000000207 0.000001591 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000729 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 0.000000047 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 DE= 1.59D-11 DEPred=-8.45D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00119 0.00209 0.00290 0.00360 0.00557 Eigenvalues --- 0.00619 0.00968 0.01228 0.01471 0.01516 Eigenvalues --- 0.01806 0.01910 0.02014 0.02067 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02185 Eigenvalues --- 0.02200 0.02207 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02283 0.02307 0.02462 Eigenvalues --- 0.02498 0.02520 0.02704 0.02896 0.03928 Eigenvalues --- 0.04879 0.04957 0.05409 0.05563 0.05634 Eigenvalues --- 0.05712 0.05871 0.06104 0.06567 0.06635 Eigenvalues --- 0.06994 0.08270 0.08389 0.09330 0.12573 Eigenvalues --- 0.14722 0.15066 0.15385 0.15988 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16014 0.16016 Eigenvalues --- 0.16075 0.16088 0.16215 0.17068 0.17167 Eigenvalues --- 0.17897 0.19012 0.20561 0.22059 0.22322 Eigenvalues --- 0.22721 0.23188 0.23284 0.23968 0.24184 Eigenvalues --- 0.24495 0.24711 0.24950 0.25034 0.25123 Eigenvalues --- 0.25289 0.25726 0.25886 0.26826 0.27164 Eigenvalues --- 0.28238 0.28850 0.29742 0.31051 0.31668 Eigenvalues --- 0.32440 0.33176 0.33716 0.34457 0.34513 Eigenvalues --- 0.34533 0.34579 0.34787 0.35275 0.35395 Eigenvalues --- 0.35405 0.35458 0.35475 0.35547 0.35566 Eigenvalues --- 0.35626 0.35635 0.35833 0.36018 0.36098 Eigenvalues --- 0.36250 0.41378 0.42186 0.42517 0.43045 Eigenvalues --- 0.43075 0.45018 0.45199 0.45722 0.46446 Eigenvalues --- 0.46774 0.47034 0.47636 0.47727 0.47796 Eigenvalues --- 0.48917 0.49483 0.49743 0.50709 0.52559 Eigenvalues --- 0.53743 0.54549 0.56103 0.57030 0.61535 Eigenvalues --- 0.64360 0.68317 1.26815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.90388016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40371 0.59629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64963 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 0.00000 1.91900 A19 1.90434 -0.00000 -0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 0.00000 -0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 0.00000 1.89240 A36 1.98245 -0.00000 -0.00000 0.00000 0.00000 1.98245 A37 2.11054 0.00000 -0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A46 2.07495 0.00000 -0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 -0.00000 0.00000 2.20799 A48 2.04915 0.00000 0.00000 -0.00000 0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 -0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 0.00000 -0.00000 0.00000 -0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 -0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 -0.00000 0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 -0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 -0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 0.00000 2.10878 A73 2.07147 0.00000 -0.00000 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3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.281846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721256 2.571823 2 9 0 -3.563304 -1.081499 1.750261 3 9 0 -7.003148 -1.086613 -1.416452 4 8 0 -0.861109 0.263005 -1.266423 5 7 0 -2.108786 2.032589 0.713260 6 7 0 1.543379 -1.030782 0.240101 7 7 0 -1.804672 2.730432 -0.400541 8 7 0 -3.487962 3.731869 0.714488 9 7 0 8.626438 0.976626 -1.667276 10 6 0 -1.548771 -0.219162 -0.143084 11 6 0 -0.888390 -1.573943 0.260461 12 6 0 -1.411873 0.799742 1.011138 13 6 0 -3.027571 -0.455756 -0.472381 14 6 0 -0.801923 -2.522870 -0.935993 15 6 0 0.473207 -1.397046 0.874665 16 6 0 -3.961895 -0.872437 0.475510 17 6 0 -3.506025 -0.265236 -1.770078 18 6 0 2.642916 -0.977246 1.065333 19 6 0 -5.298927 -1.091085 0.190673 20 6 0 -4.839359 -0.472344 -2.107386 21 6 0 -3.115100 2.640408 1.360343 22 6 0 2.394473 -1.319069 2.371415 23 6 0 -5.715843 -0.882088 -1.115281 24 6 0 3.936044 -0.568144 0.499413 25 6 0 -2.661441 3.737619 -0.355494 26 6 0 5.118847 -0.609083 1.251250 27 6 0 3.995099 -0.122683 -0.828440 28 6 0 6.325097 -0.212496 0.699455 29 6 0 5.196976 0.275527 -1.390834 30 6 0 6.371532 0.234057 -0.628597 31 6 0 7.614819 0.643497 -1.202011 32 1 0 -1.536543 -2.017188 1.023381 33 1 0 -0.351215 1.024851 1.150448 34 1 0 -1.821697 0.405579 1.941211 35 1 0 -0.139624 -2.106775 -1.696428 36 1 0 -1.790441 -2.680096 -1.375163 37 1 0 -0.406723 -3.491413 -0.618862 38 1 0 -1.041922 1.220482 -1.327644 39 1 0 -2.795741 0.047117 -2.527377 40 1 0 -5.987951 -1.412728 0.962345 41 1 0 -5.199579 -0.321594 -3.118694 42 1 0 -3.531523 2.262188 2.283736 43 1 0 3.077079 -1.351396 3.208470 44 1 0 -2.680754 4.500099 -1.121960 45 1 0 5.103984 -0.961236 2.277586 46 1 0 3.079646 -0.093519 -1.408874 47 1 0 7.235636 -0.248735 1.287990 48 1 0 5.233705 0.620646 -2.418711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608805 4.267310 6.290360 0.000000 5 N 5.067111 3.590061 6.182223 2.933815 0.000000 6 N 2.560281 5.325538 8.705769 3.118503 4.790243 7 N 5.927960 4.716943 6.528863 2.779974 1.349082 8 N 7.147260 4.924126 6.333657 4.780939 2.188533 9 N 9.349038 12.825960 15.767176 9.522787 11.046585 10 C 3.857081 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665055 2.951953 6.380744 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905473 14 C 3.915699 4.113239 6.383485 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020004 4.295944 16 C 5.219832 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244770 9.960812 4.387881 5.635755 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947530 3.769021 6.059555 4.199098 1.341949 22 C 1.711967 5.994779 10.134953 5.131826 5.853412 23 C 7.483952 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620260 11.117791 5.178963 6.584035 25 C 7.067922 5.335866 6.576418 4.017951 2.086813 26 C 4.704571 8.709301 12.421250 6.546685 7.714049 27 C 4.969549 8.043536 11.056055 4.891149 6.654281 28 C 6.078417 9.981975 13.523434 7.465409 8.727599 29 C 6.287438 9.404813 12.275957 6.059375 7.803118 30 C 6.763992 10.300030 13.462799 7.260768 8.772178 31 C 8.189153 11.689394 14.721557 8.484708 10.007314 32 H 2.771178 2.347685 6.058261 3.301317 4.101747 33 H 3.279892 3.887673 7.436093 2.584892 2.072613 34 H 3.390629 2.298055 6.352006 3.351413 2.058506 35 H 4.375476 4.965122 6.944572 2.514219 5.178661 36 H 4.786859 3.932789 5.450983 3.088256 5.164519 37 H 3.825535 4.624330 7.066261 3.836855 5.931793 38 H 5.200378 4.596736 6.392714 0.976322 2.441926 39 H 6.453554 4.490113 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849646 3.386126 6.079313 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175782 6.676123 44 H 8.004260 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684147 12.658764 7.045644 7.964557 46 H 4.894648 7.421928 10.131586 3.959413 5.995300 47 H 6.780631 10.840862 14.517542 8.505538 9.636025 48 H 7.110596 9.882560 12.395961 6.213086 8.106479 6 7 8 9 10 6 N 0.000000 7 N 5.076081 0.000000 8 N 6.944226 2.253803 0.000000 9 N 7.605097 10.653099 12.650013 0.000000 10 C 3.219775 2.971847 4.484031 10.357990 0.000000 11 C 2.491774 4.450184 5.925838 10.037606 1.560251 12 C 3.560734 2.423776 3.604928 10.391000 1.545683 13 C 4.661746 3.413566 4.376850 11.802348 1.533383 14 C 3.018271 5.374885 7.004330 10.083414 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512579 4.289724 4.634798 12.902585 2.575382 17 C 5.488475 3.707325 4.706404 12.196288 2.545599 18 C 1.375811 5.972998 7.738638 6.862019 4.427777 19 C 6.842749 5.211846 5.178307 14.200112 3.864622 20 C 6.823627 4.730794 5.240673 13.550679 3.840644 21 C 6.036059 2.196824 1.321908 12.239214 3.590379 22 C 2.313000 6.458716 7.928456 7.772942 4.804340 23 C 7.386168 5.372002 5.440598 14.472752 4.330026 24 C 2.450739 6.681792 8.582087 5.392648 5.533334 25 C 6.385365 1.323068 1.352047 11.694446 4.115735 26 C 3.739549 7.862308 9.654488 4.830679 6.823001 27 C 2.824421 6.477708 8.557709 4.833367 5.586906 28 C 4.872928 8.715731 10.576122 3.508789 7.918820 29 C 4.208939 7.485340 9.581588 3.511291 6.877987 30 C 5.066115 8.551855 10.547426 2.591305 7.948103 31 C 6.461059 9.681140 11.682583 1.162248 9.264820 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940042 2.725272 4.166195 9.409577 2.157530 34 H 4.034927 3.299853 3.917332 11.068459 2.192961 35 H 2.782158 5.277336 7.149380 9.292581 2.821640 36 H 4.055079 5.497626 6.954243 11.043926 2.762719 37 H 3.255061 6.380696 7.965403 10.132154 3.498323 38 H 3.769588 1.929055 4.057151 9.677397 1.932008 39 H 5.258209 3.564523 4.956436 11.492168 2.703829 40 H 7.575516 6.043430 5.725230 15.040089 4.727884 41 H 7.566500 5.313060 5.835536 13.962476 4.710960 42 H 6.385509 3.225927 2.150441 12.848314 3.997232 43 H 3.356522 7.315584 8.669445 7.745191 5.823518 44 H 7.091485 2.102306 2.148093 11.856004 4.950860 45 H 4.102937 8.278304 9.914133 5.632489 7.118250 46 H 2.440840 5.731317 7.891497 5.654987 4.800027 47 H 5.840502 9.667148 11.452932 3.488472 8.900262 48 H 4.838906 7.619906 9.775690 3.493138 7.203176 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072687 0.000000 15 C 1.504156 2.897935 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670693 4.427408 5.898385 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911302 4.563769 6.183127 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543752 7.031995 5.322562 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164375 6.685264 8.328178 6.595614 4.727015 27 C 5.209638 5.785348 7.039575 5.365061 4.114400 28 C 7.353954 7.809127 9.428933 7.668567 5.973146 29 C 6.571073 7.051323 8.307919 6.635111 5.499453 30 C 7.534306 7.974342 9.425678 7.691137 6.301630 31 C 8.908447 9.295354 10.723861 8.996565 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078947 2.872485 3.903507 6.380764 5.604760 43 H 4.946234 5.441172 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272323 6.979277 45 H 6.352382 6.867411 8.598839 6.902574 4.858211 46 H 4.552323 5.179586 6.189212 4.603470 3.702332 47 H 8.295288 8.715238 10.415143 8.644081 6.871674 48 H 7.033793 7.480618 8.555439 6.964837 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808523 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720225 4.288954 6.806556 4.478981 4.968646 22 C 6.648109 7.285493 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154904 25 C 4.861519 4.328651 7.237742 5.529106 5.053340 26 C 9.117621 9.145221 2.510049 10.482708 10.510233 27 C 8.097911 7.561340 2.478921 9.399750 8.933398 28 C 10.310571 10.136682 3.778513 11.668277 11.514814 29 C 9.417324 8.728029 3.758380 10.701998 10.089637 30 C 10.450986 9.955823 4.270742 11.773989 11.330044 31 C 11.795441 11.172361 5.699779 13.103937 12.536800 32 H 2.737325 3.840782 4.307101 3.963155 4.805917 33 H 4.134278 4.488499 3.602840 5.466096 5.744433 34 H 2.891721 4.130450 4.755222 4.170793 5.125249 35 H 4.566252 3.837882 4.079913 5.586696 4.992770 36 H 3.377549 2.988433 5.339510 4.157676 3.834869 37 H 4.549279 4.619436 4.296260 5.509136 5.565855 38 H 4.019691 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644280 4.777231 7.078286 4.330020 5.335734 43 H 7.566084 8.324838 2.218450 8.906869 9.576066 44 H 5.749554 4.879503 7.945252 6.311828 5.509613 45 H 9.243675 9.539405 2.743478 10.610967 10.878284 46 H 7.330820 6.597804 2.663345 8.588025 7.958773 47 H 11.244280 11.168497 4.655468 12.610667 12.545281 48 H 9.755249 8.808428 4.626447 10.985228 10.136970 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029966 8.838848 0.000000 24 C 7.794526 2.538645 9.791053 0.000000 25 C 2.086570 7.652999 5.590022 7.924473 0.000000 26 C 8.852626 3.030027 11.093490 1.402127 9.055845 27 C 7.936017 3.772587 9.744812 1.401826 7.709418 28 C 9.883984 4.412454 12.195321 2.423649 9.872901 29 C 9.069302 4.954924 10.977506 2.423791 8.649435 30 C 9.987122 5.218167 12.148551 2.801346 9.692478 31 C 11.210908 6.623673 13.417954 4.230402 10.765300 32 H 4.929359 4.213960 4.829997 5.685374 6.023661 33 H 3.208292 3.810974 6.127739 4.619748 3.868348 34 H 2.646651 4.575541 5.115135 6.014856 4.133100 35 H 6.382245 4.856900 5.738624 4.878542 6.504967 36 H 6.127436 5.779511 4.325408 6.384904 6.556327 37 H 6.989406 4.637622 5.936478 5.353098 7.577072 38 H 3.679610 5.651652 5.129467 5.596201 3.147045 39 H 4.684178 7.266564 3.374083 7.406546 4.284264 40 H 4.983933 8.500546 2.161516 9.970622 6.271240 41 H 5.760233 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924631 5.119672 8.182857 3.146343 43 H 7.595601 1.080581 9.809717 2.947931 8.457572 44 H 3.131922 8.474923 6.178977 8.491052 1.081304 45 H 9.020339 2.734647 11.339598 2.163448 9.450618 46 H 7.315586 4.032619 8.835648 2.144818 6.981927 47 H 10.746633 5.075065 13.187785 3.407519 10.795564 48 H 9.384201 5.896527 11.128780 3.407726 8.735314 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806534 6.133307 8.072622 7.511675 8.386584 33 H 5.709771 4.911545 6.804966 6.148335 6.998978 34 H 7.048173 6.464142 8.264031 7.770534 8.588500 35 H 6.211554 4.667543 7.149907 5.852184 7.001065 36 H 7.676288 6.349152 8.732413 7.586827 8.698704 37 H 6.506694 5.546918 7.603069 6.796119 7.734595 38 H 6.924816 5.236877 7.774029 6.310372 7.511392 39 H 8.794846 7.002194 9.678302 8.076350 9.363718 40 H 11.139582 10.224109 12.374199 11.553798 12.569798 41 H 11.209325 9.477706 12.141182 10.556060 11.849048 42 H 9.172738 8.486653 10.285279 9.676569 10.519767 43 H 2.924134 4.318465 4.259328 5.319252 5.300016 44 H 9.621312 8.125471 10.326251 8.943039 10.019302 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314877 3.267285 0.000000 34 H 9.949084 2.606439 1.780764 0.000000 35 H 8.242562 3.058884 4.237517 4.730085 0.000000 36 H 9.976731 2.501385 4.709216 4.529978 1.776824 37 H 9.043378 2.479274 4.850792 4.872645 1.774743 38 H 8.676858 4.031684 2.579978 3.457965 3.467100 39 H 10.511518 4.295907 4.523060 4.587542 3.519187 40 H 13.926516 4.492675 6.144100 4.649956 6.461710 41 H 12.992839 5.783568 6.598873 6.127112 5.550932 42 H 11.790315 4.886870 3.595790 2.547121 6.814288 43 H 6.634986 5.148145 4.651366 5.356389 5.914034 44 H 10.994481 6.956058 4.761086 5.185180 7.101981 45 H 4.581164 6.839932 5.913897 7.067276 6.678359 46 H 4.599323 5.561077 4.423990 5.957796 3.807833 47 H 2.672071 8.952574 7.694235 9.104400 8.170283 48 H 2.674057 8.040052 6.640302 8.296618 6.069035 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126646 4.676648 2.427350 0.000000 40 H 4.968829 6.162082 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782465 2.502806 4.297323 42 H 6.391015 7.161940 4.508362 5.347404 4.613580 43 H 6.816735 5.600448 6.645077 8.327412 9.339357 44 H 7.239611 8.323977 3.672052 4.670918 7.088258 45 H 7.989377 6.720052 7.451828 9.301081 11.178762 46 H 5.514459 4.931995 4.326722 5.982558 9.464899 47 H 9.719772 8.518022 8.804437 10.736530 13.278712 48 H 7.830869 7.208531 6.397948 8.050636 11.895029 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468837 7.588593 0.000000 44 H 5.794838 4.163030 9.281447 0.000000 45 H 11.648708 9.217510 2.264314 10.098775 0.000000 46 H 8.457013 7.930465 4.785617 7.373321 4.294283 47 H 13.193132 11.100809 4.711445 11.255847 2.455789 48 H 10.499105 10.081512 6.340754 8.909006 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981439452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3336 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000001367 -0.000000892 2 9 0.000000160 -0.000001164 -0.000000316 3 9 -0.000000041 0.000000357 -0.000000134 4 8 -0.000000090 0.000000661 0.000000262 5 7 -0.000000042 -0.000000425 0.000001162 6 7 0.000000103 -0.000000052 -0.000000577 7 7 -0.000000252 0.000000087 0.000001765 8 7 -0.000000266 -0.000000517 0.000002299 9 7 -0.000000113 0.000001405 0.000000051 10 6 -0.000000023 -0.000000001 0.000000015 11 6 0.000000073 -0.000000199 -0.000000768 12 6 -0.000000001 -0.000000604 0.000000592 13 6 -0.000000024 0.000000057 -0.000000013 14 6 0.000000076 0.000000451 -0.000001269 15 6 0.000000127 -0.000000451 -0.000000760 16 6 0.000000107 -0.000000476 -0.000000236 17 6 -0.000000076 0.000000752 0.000000137 18 6 0.000000137 -0.000000437 -0.000000616 19 6 0.000000057 -0.000000420 -0.000000229 20 6 -0.000000084 0.000000866 0.000000069 21 6 -0.000000015 -0.000001051 0.000001705 22 6 0.000000209 -0.000001146 -0.000000853 23 6 -0.000000014 0.000000267 -0.000000066 24 6 0.000000045 -0.000000054 -0.000000504 25 6 -0.000000116 -0.000000041 0.000002157 26 6 0.000000093 -0.000000393 -0.000000606 27 6 -0.000000015 0.000000677 -0.000000236 28 6 0.000000064 -0.000000004 -0.000000520 29 6 -0.000000054 0.000001045 -0.000000062 30 6 -0.000000008 0.000000711 -0.000000221 31 6 -0.000000300 0.000001020 0.000000039 32 1 0.000000176 -0.000000652 -0.000000949 33 1 -0.000000009 -0.000000665 0.000000627 34 1 0.000000091 -0.000001162 0.000000381 35 1 0.000000017 0.000000907 -0.000001085 36 1 0.000000072 0.000000636 -0.000001297 37 1 0.000000162 0.000000302 -0.000001823 38 1 -0.000000152 0.000000627 0.000000766 39 1 -0.000000169 0.000001204 0.000000247 40 1 0.000000134 -0.000000874 -0.000000357 41 1 -0.000000173 0.000001388 0.000000184 42 1 -0.000000019 -0.000001446 0.000001508 43 1 0.000000252 -0.000001573 -0.000000870 44 1 -0.000000346 0.000000470 0.000002656 45 1 0.000000190 -0.000000958 -0.000000769 46 1 -0.000000072 0.000000943 -0.000000176 47 1 0.000000067 -0.000000305 -0.000000515 48 1 -0.000000190 0.000001604 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000023 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 97 DE= -3.09D-11 DEPred=-1.28D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00120 0.00262 0.00288 0.00365 0.00555 Eigenvalues --- 0.00599 0.00971 0.01222 0.01479 0.01510 Eigenvalues --- 0.01805 0.01910 0.02015 0.02067 0.02074 Eigenvalues --- 0.02136 0.02145 0.02173 0.02175 0.02185 Eigenvalues --- 0.02199 0.02209 0.02213 0.02238 0.02249 Eigenvalues --- 0.02262 0.02276 0.02279 0.02303 0.02463 Eigenvalues --- 0.02497 0.02519 0.02702 0.02897 0.03926 Eigenvalues --- 0.04878 0.04950 0.05427 0.05559 0.05632 Eigenvalues --- 0.05712 0.05875 0.06068 0.06567 0.06610 Eigenvalues --- 0.06994 0.08231 0.08387 0.09329 0.12541 Eigenvalues --- 0.14665 0.15038 0.15397 0.15985 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16014 0.16016 Eigenvalues --- 0.16077 0.16090 0.16210 0.17072 0.17177 Eigenvalues --- 0.17787 0.19027 0.20708 0.22057 0.22334 Eigenvalues --- 0.22721 0.23180 0.23297 0.23926 0.24179 Eigenvalues --- 0.24437 0.24706 0.24947 0.25037 0.25131 Eigenvalues --- 0.25296 0.25741 0.25882 0.26786 0.27173 Eigenvalues --- 0.28231 0.28849 0.29742 0.30995 0.31697 Eigenvalues --- 0.32452 0.33168 0.33731 0.34457 0.34512 Eigenvalues --- 0.34534 0.34581 0.34788 0.35289 0.35374 Eigenvalues --- 0.35404 0.35450 0.35471 0.35547 0.35565 Eigenvalues --- 0.35626 0.35637 0.35835 0.36004 0.36091 Eigenvalues --- 0.36270 0.41332 0.42173 0.42507 0.43020 Eigenvalues --- 0.43083 0.45018 0.45204 0.45720 0.46429 Eigenvalues --- 0.46775 0.47061 0.47667 0.47720 0.47803 Eigenvalues --- 0.48933 0.49448 0.49755 0.50716 0.52436 Eigenvalues --- 0.53669 0.54477 0.55997 0.57001 0.61553 Eigenvalues --- 0.64365 0.68192 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.28567278D-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= 1.19856105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 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-3.13595 D102 0.01397 -0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12838 D105 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.520857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721235 2.571831 2 9 0 -3.563306 -1.081497 1.750261 3 9 0 -7.003142 -1.086626 -1.416462 4 8 0 -0.861107 0.263011 -1.266417 5 7 0 -2.108795 2.032592 0.713262 6 7 0 1.543381 -1.030779 0.240104 7 7 0 -1.804679 2.730436 -0.400538 8 7 0 -3.487981 3.731863 0.714482 9 7 0 8.626443 0.976608 -1.667284 10 6 0 -1.548772 -0.219157 -0.143080 11 6 0 -0.888388 -1.573937 0.260467 12 6 0 -1.411878 0.799748 1.011142 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801919 -2.522865 -0.935985 15 6 0 0.473209 -1.397036 0.874671 16 6 0 -3.961895 -0.872437 0.475508 17 6 0 -3.506021 -0.265238 -1.770079 18 6 0 2.642919 -0.977240 1.065335 19 6 0 -5.298925 -1.091090 0.190668 20 6 0 -4.839353 -0.472351 -2.107391 21 6 0 -3.115116 2.640405 1.360339 22 6 0 2.394475 -1.319053 2.371420 23 6 0 -5.715839 -0.882096 -1.115287 24 6 0 3.936047 -0.568144 0.499412 25 6 0 -2.661454 3.737618 -0.355496 26 6 0 5.118855 -0.609110 1.251240 27 6 0 3.995097 -0.122662 -0.828433 28 6 0 6.325105 -0.212528 0.699443 29 6 0 5.196975 0.275544 -1.390829 30 6 0 6.371536 0.234047 -0.628601 31 6 0 7.614823 0.643483 -1.202018 32 1 0 -1.536541 -2.017181 1.023388 33 1 0 -0.351221 1.024860 1.150453 34 1 0 -1.821702 0.405585 1.941215 35 1 0 -0.139623 -2.106769 -1.696421 36 1 0 -1.790437 -2.680094 -1.375155 37 1 0 -0.406717 -3.491407 -0.618853 38 1 0 -1.041923 1.220488 -1.327639 39 1 0 -2.795735 0.047116 -2.527377 40 1 0 -5.987950 -1.412734 0.962339 41 1 0 -5.199570 -0.321603 -3.118700 42 1 0 -3.531542 2.262182 2.283729 43 1 0 3.077080 -1.351374 3.208475 44 1 0 -2.680768 4.500099 -1.121962 45 1 0 5.103995 -0.961283 2.277570 46 1 0 3.079641 -0.093478 -1.408861 47 1 0 7.235649 -0.248788 1.287970 48 1 0 5.233701 0.620680 -2.418701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429954 0.000000 3 F 8.735255 4.675536 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067107 3.590059 6.182223 2.933815 0.000000 6 N 2.560281 5.325542 8.705767 3.118503 4.790251 7 N 5.927954 4.716942 6.528866 2.779975 1.349082 8 N 7.147256 4.924119 6.333649 4.780937 2.188533 9 N 9.349038 12.825966 15.767174 9.522789 11.046603 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834249 12 C 3.665050 2.951952 6.380745 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915701 4.113237 6.383479 2.806029 5.017981 15 C 1.748712 4.142424 7.825693 3.020002 4.295945 16 C 5.219834 1.351878 3.588121 3.733421 3.453940 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244775 9.960812 4.387880 5.635763 19 C 6.524280 2.333409 2.342486 4.863221 4.495267 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769014 6.059549 4.199096 1.341949 22 C 1.711967 5.994784 10.134954 5.131822 5.853414 23 C 7.483953 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620265 11.117790 5.178963 6.584047 25 C 7.067917 5.335862 6.576415 4.017950 2.086813 26 C 4.704571 8.709311 12.421251 6.546689 7.714074 27 C 4.969548 8.043537 11.056052 4.891144 6.654280 28 C 6.078417 9.981984 13.523435 7.465413 8.727624 29 C 6.287437 9.404815 12.275954 6.059373 7.803121 30 C 6.763992 10.300036 13.462798 7.260770 8.772193 31 C 8.189152 11.689400 14.721555 8.484710 10.007331 32 H 2.771180 2.347685 6.058261 3.301317 4.101745 33 H 3.279886 3.887673 7.436093 2.584890 2.072613 34 H 3.390625 2.298056 6.352009 3.351413 2.058506 35 H 4.375479 4.965119 6.944564 2.514220 5.178661 36 H 4.786861 3.932785 5.450976 3.088260 5.164518 37 H 3.825539 4.624329 7.066256 3.836856 5.931793 38 H 5.200374 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862091 40 H 6.927123 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849643 3.386117 6.079304 4.871493 2.131499 43 H 2.447902 6.803966 11.093738 6.175777 6.676123 44 H 8.004254 6.338986 7.069734 4.613560 3.127904 45 H 4.436944 8.684159 12.658766 7.045650 7.964590 46 H 4.894648 7.421925 10.131580 3.959403 5.995285 47 H 6.780631 10.840874 14.517545 8.505545 9.636058 48 H 7.110596 9.882559 12.395955 6.213081 8.106475 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653115 12.650040 0.000000 10 C 3.219777 2.971847 4.484028 10.357994 0.000000 11 C 2.491774 4.450185 5.925835 10.037605 1.560251 12 C 3.560742 2.423776 3.604928 10.391012 1.545683 13 C 4.661746 3.413567 4.376844 11.802350 1.533383 14 C 3.018268 5.374887 7.004327 10.083408 2.548246 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512581 4.289724 4.634790 12.902588 2.575382 17 C 5.488474 3.707327 4.706398 12.196287 2.545598 18 C 1.375811 5.973004 7.738648 6.862018 4.427779 19 C 6.842750 5.211847 5.178299 14.200114 3.864622 20 C 6.823625 4.730796 5.240666 13.550676 3.840644 21 C 6.036067 2.196824 1.321908 12.239238 3.590376 22 C 2.313000 6.458716 7.928461 7.772941 4.804339 23 C 7.386167 5.372004 5.440590 14.472751 4.330026 24 C 2.450739 6.681802 8.582104 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694468 4.115733 26 C 3.739548 7.862332 9.654521 4.830679 6.823008 27 C 2.824422 6.477706 8.557711 4.833366 5.586904 28 C 4.872927 8.715755 10.576157 3.508789 7.918827 29 C 4.208940 7.485342 9.581594 3.511291 6.877987 30 C 5.066115 8.551869 10.547448 2.591305 7.948107 31 C 6.461059 9.681155 11.682608 1.162248 9.264824 32 H 3.327528 4.963802 6.079066 10.931090 2.143289 33 H 2.940052 2.725271 4.166197 9.409592 2.157530 34 H 4.034935 3.299853 3.917332 11.068471 2.192961 35 H 2.782155 5.277337 7.149376 9.292576 2.821639 36 H 4.055076 5.497629 6.954238 11.043922 2.762720 37 H 3.255054 6.380697 7.965400 10.132144 3.498323 38 H 3.769591 1.929056 4.057149 9.677404 1.932008 39 H 5.258207 3.564526 4.956431 11.492166 2.703829 40 H 7.575517 6.043431 5.725222 15.040092 4.727884 41 H 7.566497 5.313063 5.835530 13.962471 4.710959 42 H 6.385518 3.225927 2.150441 12.848339 3.997228 43 H 3.356522 7.315581 8.669448 7.745189 5.823516 44 H 7.091492 2.102306 2.148093 11.856027 4.950859 45 H 4.102935 8.278335 9.914178 5.632489 7.118258 46 H 2.440843 5.731299 7.891481 5.654987 4.800020 47 H 5.840501 9.667180 11.452978 3.488471 8.900271 48 H 4.838907 7.619898 9.775686 3.493137 7.203174 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072685 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834276 4.483824 17 C 3.561995 3.640717 1.396149 3.620049 4.910186 18 C 3.670693 4.427414 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852050 5.820566 20 C 4.736070 4.805316 2.440510 4.677357 6.162065 21 C 4.891698 2.531991 3.598990 6.106009 5.423364 22 C 3.911302 4.563770 6.183127 4.754475 2.436720 23 C 5.067111 5.086686 2.796763 5.183712 6.521457 24 C 4.933953 5.543762 7.031996 5.322558 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164373 6.685283 8.328183 6.595603 4.727014 27 C 5.209638 5.785349 7.039572 5.365064 4.114401 28 C 7.353953 7.809146 9.428938 7.668557 5.973145 29 C 6.571074 7.051326 8.307917 6.635112 5.499453 30 C 7.534305 7.974353 9.425679 7.691132 6.301629 31 C 8.908447 9.295366 10.723862 8.996560 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107020 35 H 2.161937 4.171016 3.544625 1.090888 2.736749 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746713 3.873323 2.128294 3.621137 4.934116 40 H 5.150160 5.083099 3.426089 5.633023 6.461773 41 H 5.619021 5.714861 3.426162 5.380440 7.020255 42 H 5.078943 2.872484 3.903500 6.380758 5.604762 43 H 4.946234 5.441171 7.184538 5.796170 3.496981 44 H 6.482102 4.455649 5.010260 7.272323 6.979277 45 H 6.352378 6.867436 8.598845 6.902558 4.858209 46 H 4.552326 5.179576 6.189205 4.603482 3.702333 47 H 8.295286 8.715261 10.415149 8.644068 6.871673 48 H 7.033794 7.480615 8.555435 6.964843 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808522 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142818 2.423865 0.000000 21 C 3.720218 4.288949 6.806566 4.478974 4.968641 22 C 6.648112 7.285491 1.372740 7.999753 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786315 1.469629 9.254917 9.154902 25 C 4.861515 4.328649 7.237749 5.529103 5.053337 26 C 9.117627 9.145223 2.510048 10.482712 10.510234 27 C 8.097910 7.561335 2.478921 9.399748 8.933394 28 C 10.310577 10.136683 3.778513 11.668282 11.514814 29 C 9.417323 8.728025 3.758380 10.701997 10.089633 30 C 10.450989 9.955822 4.270741 11.773991 11.330042 31 C 11.795444 11.172360 5.699778 13.103939 12.536797 32 H 2.737325 3.840782 4.307101 3.963155 4.805917 33 H 4.134278 4.488499 3.602849 5.466097 5.744433 34 H 2.891723 4.130452 4.755229 4.170795 5.125251 35 H 4.566248 3.837877 4.079911 5.586690 4.992763 36 H 3.377544 2.988431 5.339508 4.157670 3.834865 37 H 4.549277 4.619434 4.296254 5.509133 5.565852 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598170 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644270 4.777224 7.078298 4.330010 5.335726 43 H 7.566086 8.324837 2.218450 8.906872 9.576065 44 H 5.749551 4.879501 7.945259 6.311825 5.509611 45 H 9.243684 9.539408 2.743477 10.610974 10.878286 46 H 7.330815 6.597796 2.663345 8.588020 7.958766 47 H 11.244288 11.168500 4.655468 12.610673 12.545283 48 H 9.755246 8.808422 4.626447 10.985225 10.136964 21 22 23 24 25 21 C 0.000000 22 C 6.859678 0.000000 23 C 5.029960 8.838849 0.000000 24 C 7.794542 2.538645 9.791053 0.000000 25 C 2.086570 7.653000 5.590019 7.924486 0.000000 26 C 8.852657 3.030028 11.093492 1.402126 9.055874 27 C 7.936019 3.772585 9.744809 1.401826 7.709417 28 C 9.884017 4.412454 12.195323 2.423649 9.872933 29 C 9.069309 4.954923 10.977503 2.423791 8.649438 30 C 9.987143 5.218166 12.148550 2.801345 9.692498 31 C 11.210931 6.623672 13.417953 4.230402 10.765321 32 H 4.929355 4.213961 4.829997 5.685374 6.023659 33 H 3.208294 3.810976 6.127739 4.619760 3.868348 34 H 2.646651 4.575544 5.115137 6.014866 4.133100 35 H 6.382242 4.856900 5.738617 4.878538 6.504966 36 H 6.127431 5.779511 4.325402 6.384900 6.556326 37 H 6.989402 4.637621 5.936474 5.353090 7.577071 38 H 3.679609 5.651649 5.129468 5.596205 3.147044 39 H 4.684174 7.266561 3.374083 7.406544 4.284262 40 H 4.983926 8.500550 2.161516 9.970625 6.271236 41 H 5.760228 9.423685 2.143443 9.829090 5.527622 42 H 1.081255 6.924638 5.119663 8.182873 3.146343 43 H 7.595604 1.080581 9.809718 2.947930 8.457571 44 H 3.131922 8.474924 6.178974 8.491064 1.081304 45 H 9.020380 2.734649 11.339601 2.163448 9.450657 46 H 7.315572 4.032617 8.835642 2.144818 6.981908 47 H 10.746674 5.075065 13.187788 3.407519 10.795604 48 H 9.384198 5.896526 11.128776 3.407725 8.735307 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806532 6.133308 8.072620 7.511676 8.386584 33 H 5.709794 4.911546 6.804989 6.148339 6.998992 34 H 7.048191 6.464143 8.264050 7.770537 8.588511 35 H 6.211544 4.667547 7.149897 5.852186 7.001061 36 H 7.676278 6.349155 8.732403 7.586829 8.698700 37 H 6.506676 5.546921 7.603051 6.796119 7.734586 38 H 6.924828 5.236873 7.774041 6.310370 7.511398 39 H 8.794846 7.002188 9.678301 8.076345 9.363715 40 H 11.139587 10.224108 12.374205 11.553798 12.569801 41 H 11.209324 9.477701 12.141180 10.556054 11.849044 42 H 9.172771 8.486656 10.285312 9.676576 10.519789 43 H 2.924136 4.318462 4.259328 5.319250 5.300015 44 H 9.621342 8.125469 10.326283 8.943041 10.019322 45 H 1.085173 3.402968 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314892 3.267284 0.000000 34 H 9.949096 2.606437 1.780764 0.000000 35 H 8.242557 3.058884 4.237520 4.730086 0.000000 36 H 9.976726 2.501384 4.709217 4.529978 1.776824 37 H 9.043368 2.479274 4.850793 4.872645 1.774743 38 H 8.676864 4.031684 2.579977 3.457966 3.467101 39 H 10.511516 4.295908 4.523060 4.587543 3.519183 40 H 13.926519 4.492675 6.144101 4.649958 6.461705 41 H 12.992834 5.783568 6.598873 6.127115 5.550925 42 H 11.790338 4.886863 3.595792 2.547121 6.814283 43 H 6.634984 5.148146 4.651365 5.356390 5.914035 44 H 10.994503 6.956056 4.761086 5.185180 7.101980 45 H 4.581164 6.839928 5.913928 7.067301 6.678344 46 H 4.599323 5.561079 4.423978 5.957787 3.807846 47 H 2.672071 8.952572 7.694263 9.104424 8.170270 48 H 2.674057 8.040054 6.640299 8.296616 6.069042 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968822 6.162079 6.053185 4.949699 0.000000 41 H 4.497179 6.266445 4.782465 2.502806 4.297323 42 H 6.391007 7.161934 4.508360 5.347399 4.613570 43 H 6.816736 5.600449 6.645073 8.327409 9.339362 44 H 7.239611 8.323976 3.672051 4.670917 7.088255 45 H 7.989362 6.720025 7.451844 9.301082 11.178770 46 H 5.514470 4.932010 4.326707 5.982549 9.464895 47 H 9.719759 8.517999 8.804453 10.736531 13.278719 48 H 7.830876 7.208538 6.397941 8.050630 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468835 7.588599 0.000000 44 H 5.794837 4.163030 9.281445 0.000000 45 H 11.648707 9.217552 2.264319 10.098814 0.000000 46 H 8.457005 7.930453 4.785614 7.373301 4.294283 47 H 13.193131 11.100851 4.711446 11.255888 2.455790 48 H 10.499097 10.081511 6.340751 8.908998 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981427208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3329 2972. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 -0.000001371 -0.000001038 2 9 0.000000137 -0.000001161 -0.000000326 3 9 -0.000000035 0.000000363 -0.000000119 4 8 -0.000000070 0.000000539 0.000000173 5 7 -0.000000117 -0.000000661 0.000001445 6 7 0.000000060 -0.000000002 -0.000000583 7 7 -0.000000166 0.000000172 0.000001533 8 7 -0.000000018 -0.000000651 0.000002194 9 7 -0.000000221 0.000001372 0.000000104 10 6 0.000000057 -0.000000102 0.000000104 11 6 0.000000072 -0.000000104 -0.000000713 12 6 0.000000059 -0.000000678 0.000000541 13 6 -0.000000012 0.000000101 -0.000000139 14 6 0.000000101 0.000000403 -0.000001302 15 6 0.000000131 -0.000000517 -0.000000661 16 6 0.000000000 -0.000000531 -0.000000069 17 6 -0.000000097 0.000000762 0.000000107 18 6 0.000000073 -0.000000454 -0.000000632 19 6 0.000000079 -0.000000405 -0.000000225 20 6 -0.000000182 0.000000844 0.000000104 21 6 -0.000000079 -0.000000869 0.000001631 22 6 0.000000238 -0.000001186 -0.000000759 23 6 0.000000049 0.000000301 -0.000000131 24 6 0.000000071 -0.000000058 -0.000000481 25 6 -0.000000435 0.000000188 0.000002332 26 6 0.000000168 -0.000000371 -0.000000580 27 6 -0.000000065 0.000000683 -0.000000333 28 6 -0.000000032 -0.000000068 -0.000000309 29 6 -0.000000149 0.000001014 -0.000000111 30 6 -0.000000078 0.000000705 -0.000000218 31 6 0.000000057 0.000001141 -0.000000140 32 1 0.000000212 -0.000000644 -0.000000958 33 1 0.000000009 -0.000000633 0.000000646 34 1 0.000000061 -0.000001180 0.000000369 35 1 0.000000020 0.000000919 -0.000001089 36 1 0.000000062 0.000000641 -0.000001298 37 1 0.000000148 0.000000310 -0.000001820 38 1 -0.000000172 0.000000707 0.000000801 39 1 -0.000000124 0.000001210 0.000000236 40 1 0.000000142 -0.000000876 -0.000000357 41 1 -0.000000171 0.000001393 0.000000177 42 1 0.000000002 -0.000001417 0.000001483 43 1 0.000000287 -0.000001567 -0.000000859 44 1 -0.000000312 0.000000423 0.000002661 45 1 0.000000180 -0.000000921 -0.000000737 46 1 -0.000000071 0.000000905 -0.000000200 47 1 0.000000103 -0.000000260 -0.000000484 48 1 -0.000000184 0.000001590 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000051 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 98 DE= 4.73D-11 DEPred=-2.52D-12 R=-1.88D+01 Trust test=-1.88D+01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00116 0.00216 0.00291 0.00359 0.00551 Eigenvalues --- 0.00612 0.00966 0.01220 0.01471 0.01522 Eigenvalues --- 0.01807 0.01913 0.02013 0.02068 0.02075 Eigenvalues --- 0.02136 0.02142 0.02175 0.02175 0.02185 Eigenvalues --- 0.02201 0.02207 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02283 0.02312 0.02462 Eigenvalues --- 0.02504 0.02523 0.02707 0.02895 0.03927 Eigenvalues --- 0.04873 0.04963 0.05404 0.05564 0.05634 Eigenvalues --- 0.05712 0.05866 0.06107 0.06567 0.06634 Eigenvalues --- 0.06992 0.08295 0.08392 0.09328 0.12549 Eigenvalues --- 0.14724 0.15072 0.15383 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16017 Eigenvalues --- 0.16068 0.16089 0.16211 0.17071 0.17161 Eigenvalues --- 0.17930 0.19019 0.20492 0.22057 0.22323 Eigenvalues --- 0.22723 0.23210 0.23274 0.23966 0.24188 Eigenvalues --- 0.24493 0.24707 0.24955 0.25031 0.25116 Eigenvalues --- 0.25296 0.25724 0.25887 0.26823 0.27172 Eigenvalues --- 0.28238 0.28856 0.29744 0.31066 0.31629 Eigenvalues --- 0.32470 0.33166 0.33727 0.34457 0.34512 Eigenvalues --- 0.34528 0.34577 0.34788 0.35265 0.35391 Eigenvalues --- 0.35405 0.35463 0.35477 0.35549 0.35566 Eigenvalues --- 0.35628 0.35636 0.35824 0.35985 0.36096 Eigenvalues --- 0.36235 0.41401 0.42236 0.42512 0.43043 Eigenvalues --- 0.43080 0.44977 0.45223 0.45723 0.46439 Eigenvalues --- 0.46757 0.46956 0.47625 0.47722 0.47769 Eigenvalues --- 0.48898 0.49444 0.49758 0.50720 0.52566 Eigenvalues --- 0.53714 0.54547 0.56048 0.57049 0.61534 Eigenvalues --- 0.64343 0.68300 1.26795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.85112607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18071 0.81929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 0.00000 2.73477 R9 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 -0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64963 0.00000 0.00000 -0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.93940 0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 0.00000 1.91900 A19 1.90434 -0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 -0.00000 0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 0.00000 1.90761 A27 2.14864 0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 -0.00000 0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 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2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 0.00000 -0.00000 1.92252 A58 2.10813 0.00000 -0.00000 -0.00000 -0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 0.00000 2.12663 A64 2.08321 0.00000 -0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 -0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 -0.00000 0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A70 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 -0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 0.00000 -0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 -0.00000 0.00000 -0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 -0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 A85 3.14118 -0.00000 -0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 -0.00000 0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00000 0.00000 3.13259 D5 -2.79617 0.00000 0.00000 -0.00000 0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 -0.00000 0.00000 -0.71618 D7 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-0.00000 3.14081 D98 -0.00257 -0.00000 -0.00000 0.00000 -0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 -0.00000 0.00000 0.00000 3.13830 D101 -3.13595 0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 -0.00000 -0.00000 0.01397 D103 0.00488 0.00000 -0.00000 -0.00000 -0.00000 0.00488 D104 -3.12838 -0.00000 -0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.403628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721248 2.571826 2 9 0 -3.563305 -1.081500 1.750260 3 9 0 -7.003146 -1.086618 -1.416457 4 8 0 -0.861108 0.263009 -1.266420 5 7 0 -2.108790 2.032590 0.713262 6 7 0 1.543380 -1.030780 0.240102 7 7 0 -1.804675 2.730434 -0.400538 8 7 0 -3.487970 3.731866 0.714488 9 7 0 8.626441 0.976617 -1.667280 10 6 0 -1.548772 -0.219160 -0.143082 11 6 0 -0.888389 -1.573941 0.260463 12 6 0 -1.411876 0.799744 1.011140 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801921 -2.522867 -0.935991 15 6 0 0.473208 -1.397042 0.874667 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506023 -0.265236 -1.770078 18 6 0 2.642917 -0.977244 1.065334 19 6 0 -5.298926 -1.091088 0.190670 20 6 0 -4.839356 -0.472345 -2.107389 21 6 0 -3.115107 2.640407 1.360343 22 6 0 2.394474 -1.319063 2.371416 23 6 0 -5.715841 -0.882091 -1.115284 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661446 3.737619 -0.355493 26 6 0 5.118850 -0.609088 1.251247 27 6 0 3.995099 -0.122681 -0.828439 28 6 0 6.325099 -0.212504 0.699452 29 6 0 5.196977 0.275528 -1.390834 30 6 0 6.371534 0.234052 -0.628599 31 6 0 7.614821 0.643490 -1.202015 32 1 0 -1.536542 -2.017185 1.023383 33 1 0 -0.351218 1.024855 1.150452 34 1 0 -1.821700 0.405580 1.941213 35 1 0 -0.139624 -2.106771 -1.696426 36 1 0 -1.790439 -2.680094 -1.375161 37 1 0 -0.406720 -3.491410 -0.618860 38 1 0 -1.041923 1.220485 -1.327641 39 1 0 -2.795739 0.047119 -2.527377 40 1 0 -5.987951 -1.412732 0.962342 41 1 0 -5.199575 -0.321596 -3.118697 42 1 0 -3.531531 2.262185 2.283735 43 1 0 3.077080 -1.351389 3.208471 44 1 0 -2.680760 4.500100 -1.121958 45 1 0 5.103987 -0.961244 2.277583 46 1 0 3.079646 -0.093512 -1.408872 47 1 0 7.235640 -0.248747 1.287985 48 1 0 5.233706 0.620648 -2.418711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067110 3.590061 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705768 3.118503 4.790247 7 N 5.927958 4.716943 6.528864 2.779975 1.349082 8 N 7.147259 4.924124 6.333654 4.780938 2.188533 9 N 9.349038 12.825963 15.767175 9.522789 11.046594 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665053 2.951953 6.380744 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383482 2.806028 5.017981 15 C 1.748712 4.142423 7.825693 3.020003 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244773 9.960812 4.387880 5.635759 19 C 6.524279 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947529 3.769019 6.059552 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131824 5.853413 23 C 7.483953 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117791 5.178963 6.584040 25 C 7.067920 5.335865 6.576417 4.017951 2.086813 26 C 4.704571 8.709305 12.421250 6.546686 7.714057 27 C 4.969549 8.043538 11.056054 4.891149 6.654285 28 C 6.078417 9.981978 13.523434 7.465410 8.727607 29 C 6.287438 9.404815 12.275956 6.059376 7.803123 30 C 6.763992 10.300033 13.462799 7.260769 8.772185 31 C 8.189152 11.689398 14.721556 8.484709 10.007322 32 H 2.771179 2.347685 6.058262 3.301317 4.101747 33 H 3.279889 3.887673 7.436093 2.584892 2.072613 34 H 3.390628 2.298056 6.352007 3.351413 2.058505 35 H 4.375477 4.965121 6.944568 2.514220 5.178661 36 H 4.786860 3.932787 5.450980 3.088258 5.164518 37 H 3.825536 4.624330 7.066259 3.836856 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319357 3.862090 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457019 42 H 5.849646 3.386124 6.079310 4.871495 2.131499 43 H 2.447902 6.803964 11.093737 6.175780 6.676124 44 H 8.004258 6.338989 7.069736 4.613561 3.127905 45 H 4.436944 8.684151 12.658764 7.045645 7.964565 46 H 4.894648 7.421929 10.131585 3.959412 5.995301 47 H 6.780631 10.840866 14.517543 8.505540 9.636035 48 H 7.110596 9.882562 12.395959 6.213086 8.106484 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653107 12.650026 0.000000 10 C 3.219776 2.971847 4.484030 10.357992 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560738 2.423776 3.604928 10.391006 1.545683 13 C 4.661746 3.413567 4.376848 11.802350 1.533383 14 C 3.018270 5.374886 7.004329 10.083411 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512580 4.289725 4.634796 12.902587 2.575382 17 C 5.488474 3.707326 4.706402 12.196288 2.545599 18 C 1.375811 5.973000 7.738642 6.862019 4.427778 19 C 6.842750 5.211846 5.178304 14.200113 3.864622 20 C 6.823627 4.730795 5.240670 13.550678 3.840644 21 C 6.036062 2.196824 1.321908 12.239225 3.590378 22 C 2.313000 6.458716 7.928458 7.772941 4.804340 23 C 7.386167 5.372003 5.440595 14.472752 4.330026 24 C 2.450739 6.681796 8.582094 5.392648 5.533336 25 C 6.385368 1.323068 1.352047 11.694456 4.115734 26 C 3.739549 7.862315 9.654498 4.830679 6.823003 27 C 2.824421 6.477712 8.557715 4.833366 5.586907 28 C 4.872927 8.715738 10.576134 3.508789 7.918823 29 C 4.208939 7.485345 9.581595 3.511291 6.877989 30 C 5.066115 8.551862 10.547436 2.591305 7.948105 31 C 6.461059 9.681147 11.682594 1.162248 9.264822 32 H 3.327528 4.963802 6.079069 10.931091 2.143289 33 H 2.940046 2.725272 4.166196 9.409585 2.157530 34 H 4.034931 3.299853 3.917332 11.068466 2.192961 35 H 2.782157 5.277336 7.149379 9.292578 2.821640 36 H 4.055078 5.497627 6.954242 11.043924 2.762719 37 H 3.255058 6.380696 7.965402 10.132149 3.498323 38 H 3.769589 1.929056 4.057150 9.677400 1.932008 39 H 5.258208 3.564524 4.956434 11.492167 2.703829 40 H 7.575517 6.043431 5.725227 15.040091 4.727884 41 H 7.566499 5.313061 5.835533 13.962474 4.710960 42 H 6.385513 3.225927 2.150441 12.848326 3.997230 43 H 3.356522 7.315583 8.669447 7.745190 5.823517 44 H 7.091488 2.102306 2.148093 11.856015 4.950860 45 H 4.102937 8.278311 9.914145 5.632489 7.118252 46 H 2.440841 5.731318 7.891499 5.654987 4.800027 47 H 5.840502 9.667157 11.452946 3.488472 8.900265 48 H 4.838906 7.619910 9.775696 3.493138 7.203177 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910187 18 C 3.670693 4.427411 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805316 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563770 6.183127 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183715 6.521458 24 C 4.933953 5.543757 7.031996 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164375 6.685270 8.328180 6.595611 4.727015 27 C 5.209638 5.785352 7.039575 5.365060 4.114400 28 C 7.353954 7.809134 9.428934 7.668564 5.973145 29 C 6.571073 7.051328 8.307920 6.635110 5.499453 30 C 7.534306 7.974348 9.425679 7.691135 6.301629 31 C 8.908447 9.295360 10.723862 8.996562 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736749 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619022 5.714860 3.426162 5.380442 7.020257 42 H 5.078946 2.872485 3.903505 6.380762 5.604761 43 H 4.946234 5.441172 7.184539 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272323 6.979277 45 H 6.352381 6.867417 8.598840 6.902570 4.858211 46 H 4.552324 5.179588 6.189211 4.603471 3.702332 47 H 8.295287 8.715245 10.415145 8.644078 6.871674 48 H 7.033793 7.480622 8.555439 6.964836 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720222 4.288952 6.806560 4.478979 4.968644 22 C 6.648111 7.285492 1.372740 7.999752 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786316 1.469629 9.254917 9.154904 25 C 4.861518 4.328650 7.237745 5.529105 5.053339 26 C 9.117623 9.145221 2.510048 10.482709 10.510233 27 C 8.097912 7.561339 2.478921 9.399750 8.933397 28 C 10.310573 10.136682 3.778513 11.668279 11.514814 29 C 9.417325 8.728028 3.758380 10.701999 10.089636 30 C 10.450988 9.955823 4.270741 11.773990 11.330043 31 C 11.795443 11.172361 5.699778 13.103938 12.536799 32 H 2.737326 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602844 5.466096 5.744433 34 H 2.891722 4.130451 4.755226 4.170794 5.125249 35 H 4.566250 3.837880 4.079912 5.586693 4.992767 36 H 3.377546 2.988432 5.339510 4.157673 3.834867 37 H 4.549278 4.619435 4.296258 5.509134 5.565854 38 H 4.019691 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777228 7.078292 4.330017 5.335731 43 H 7.566085 8.324838 2.218450 8.906871 9.576066 44 H 5.749554 4.879503 7.945255 6.311828 5.509612 45 H 9.243678 9.539406 2.743478 10.610969 10.878285 46 H 7.330820 6.597803 2.663345 8.588024 7.958771 47 H 11.244283 11.168498 4.655468 12.610669 12.545281 48 H 9.755249 8.808427 4.626447 10.985228 10.136969 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029964 8.838849 0.000000 24 C 7.794533 2.538645 9.791053 0.000000 25 C 2.086570 7.653000 5.590021 7.924478 0.000000 26 C 8.852635 3.030027 11.093490 1.402127 9.055853 27 C 7.936023 3.772586 9.744812 1.401826 7.709423 28 C 9.883995 4.412454 12.195321 2.423649 9.872911 29 C 9.069309 4.954924 10.977505 2.423791 8.649441 30 C 9.987132 5.218167 12.148551 2.801346 9.692487 31 C 11.210919 6.623673 13.417953 4.230402 10.765310 32 H 4.929358 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810975 6.127739 4.619753 3.868348 34 H 2.646651 4.575543 5.115135 6.014861 4.133100 35 H 6.382244 4.856900 5.738621 4.878540 6.504967 36 H 6.127434 5.779511 4.325405 6.384903 6.556327 37 H 6.989405 4.637622 5.936476 5.353095 7.577072 38 H 3.679609 5.651651 5.129467 5.596203 3.147045 39 H 4.684176 7.266563 3.374083 7.406545 4.284263 40 H 4.983931 8.500548 2.161516 9.970623 6.271239 41 H 5.760231 9.423687 2.143443 9.829092 5.527624 42 H 1.081255 6.924635 5.119669 8.182864 3.146343 43 H 7.595603 1.080581 9.809718 2.947931 8.457572 44 H 3.131922 8.474923 6.178976 8.491057 1.081304 45 H 9.020350 2.734648 11.339599 2.163448 9.450627 46 H 7.315588 4.032619 8.835647 2.144818 6.981928 47 H 10.746646 5.075065 13.187786 3.407519 10.795575 48 H 9.384207 5.896527 11.128779 3.407726 8.735319 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806534 6.133307 8.072621 7.511675 8.386584 33 H 5.709778 4.911550 6.804974 6.148341 6.998985 34 H 7.048179 6.464146 8.264038 7.770539 8.588506 35 H 6.211552 4.667542 7.149904 5.852183 7.001063 36 H 7.676285 6.349152 8.732410 7.586827 8.698702 37 H 6.506689 5.546916 7.603063 6.796116 7.734591 38 H 6.924819 5.236878 7.774032 6.310374 7.511395 39 H 8.794846 7.002192 9.678301 8.076349 9.363717 40 H 11.139584 10.224110 12.374202 11.553799 12.569800 41 H 11.209324 9.477705 12.141181 10.556058 11.849046 42 H 9.172749 8.486659 10.285290 9.676576 10.519778 43 H 2.924134 4.318464 4.259328 5.319252 5.300016 44 H 9.621321 8.125475 10.326261 8.943045 10.019311 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314885 3.267284 0.000000 34 H 9.949090 2.606438 1.780764 0.000000 35 H 8.242560 3.058884 4.237519 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676861 4.031684 2.579978 3.457965 3.467100 39 H 10.511517 4.295908 4.523060 4.587542 3.519185 40 H 13.926517 4.492675 6.144100 4.649957 6.461708 41 H 12.992837 5.783568 6.598873 6.127113 5.550929 42 H 11.790326 4.886868 3.595791 2.547121 6.814286 43 H 6.634985 5.148145 4.651366 5.356391 5.914034 44 H 10.994491 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839931 5.913905 7.067283 6.678356 46 H 4.599323 5.561077 4.423993 5.957798 3.807834 47 H 2.672071 8.952573 7.694244 9.104408 8.170280 48 H 2.674057 8.040052 6.640307 8.296622 6.069035 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126646 4.676647 2.427350 0.000000 40 H 4.968826 6.162081 6.053185 4.949699 0.000000 41 H 4.497181 6.266448 4.782465 2.502806 4.297323 42 H 6.391012 7.161938 4.508361 5.347402 4.613577 43 H 6.816735 5.600448 6.645076 8.327411 9.339360 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989374 6.720046 7.451831 9.301081 11.178765 46 H 5.514460 4.931995 4.326722 5.982556 9.464899 47 H 9.719768 8.518016 8.804441 10.736530 13.278714 48 H 7.830869 7.208529 6.397949 8.050635 11.895030 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468837 7.588596 0.000000 44 H 5.794838 4.163030 9.281447 0.000000 45 H 11.648707 9.217522 2.264315 10.098784 0.000000 46 H 8.457010 7.930468 4.785616 7.373322 4.294283 47 H 13.193131 11.100823 4.711445 11.255858 2.455789 48 H 10.499103 10.081519 6.340753 8.909011 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980742102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000001350 -0.000000955 2 9 0.000000161 -0.000001160 -0.000000332 3 9 -0.000000014 0.000000362 -0.000000122 4 8 -0.000000090 0.000000611 0.000000244 5 7 -0.000000082 -0.000000564 0.000001336 6 7 0.000000016 -0.000000060 -0.000000619 7 7 -0.000000133 0.000000121 0.000001588 8 7 -0.000000117 -0.000000647 0.000002259 9 7 -0.000000171 0.000001387 0.000000078 10 6 0.000000016 -0.000000040 0.000000021 11 6 0.000000106 -0.000000187 -0.000000733 12 6 0.000000016 -0.000000662 0.000000561 13 6 -0.000000000 0.000000088 -0.000000007 14 6 0.000000090 0.000000449 -0.000001271 15 6 0.000000124 -0.000000465 -0.000000735 16 6 0.000000057 -0.000000500 -0.000000164 17 6 -0.000000105 0.000000754 0.000000098 18 6 0.000000113 -0.000000436 -0.000000622 19 6 0.000000078 -0.000000413 -0.000000227 20 6 -0.000000111 0.000000857 0.000000084 21 6 -0.000000122 -0.000000852 0.000001652 22 6 0.000000201 -0.000001177 -0.000000766 23 6 -0.000000028 0.000000271 -0.000000101 24 6 0.000000063 -0.000000053 -0.000000487 25 6 -0.000000336 0.000000087 0.000002294 26 6 0.000000153 -0.000000396 -0.000000562 27 6 -0.000000045 0.000000688 -0.000000297 28 6 0.000000052 -0.000000019 -0.000000466 29 6 -0.000000064 0.000001048 -0.000000092 30 6 -0.000000039 0.000000701 -0.000000200 31 6 -0.000000131 0.000001075 -0.000000042 32 1 0.000000171 -0.000000648 -0.000000959 33 1 0.000000015 -0.000000645 0.000000630 34 1 0.000000082 -0.000001168 0.000000379 35 1 0.000000016 0.000000907 -0.000001085 36 1 0.000000065 0.000000636 -0.000001300 37 1 0.000000157 0.000000310 -0.000001821 38 1 -0.000000160 0.000000671 0.000000780 39 1 -0.000000149 0.000001209 0.000000239 40 1 0.000000135 -0.000000873 -0.000000365 41 1 -0.000000170 0.000001389 0.000000185 42 1 0.000000010 -0.000001453 0.000001476 43 1 0.000000273 -0.000001571 -0.000000856 44 1 -0.000000316 0.000000431 0.000002659 45 1 0.000000178 -0.000000958 -0.000000768 46 1 -0.000000100 0.000000937 -0.000000181 47 1 0.000000076 -0.000000300 -0.000000513 48 1 -0.000000191 0.000001608 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000012 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 99 DE= -4.46D-11 DEPred=-1.40D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00120 0.00253 0.00289 0.00363 0.00554 Eigenvalues --- 0.00595 0.00971 0.01225 0.01477 0.01513 Eigenvalues --- 0.01805 0.01911 0.02013 0.02067 0.02074 Eigenvalues --- 0.02136 0.02145 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02209 0.02213 0.02239 0.02249 Eigenvalues --- 0.02263 0.02276 0.02280 0.02303 0.02466 Eigenvalues --- 0.02499 0.02519 0.02701 0.02895 0.03924 Eigenvalues --- 0.04884 0.04949 0.05430 0.05561 0.05632 Eigenvalues --- 0.05712 0.05870 0.06067 0.06570 0.06607 Eigenvalues --- 0.06996 0.08233 0.08388 0.09329 0.12540 Eigenvalues --- 0.14641 0.15026 0.15401 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16014 0.16016 Eigenvalues --- 0.16081 0.16091 0.16208 0.17060 0.17183 Eigenvalues --- 0.17805 0.19036 0.20696 0.22053 0.22341 Eigenvalues --- 0.22724 0.23192 0.23303 0.23933 0.24179 Eigenvalues --- 0.24446 0.24708 0.24950 0.25035 0.25151 Eigenvalues --- 0.25297 0.25756 0.25887 0.26794 0.27160 Eigenvalues --- 0.28233 0.28853 0.29739 0.31017 0.31678 Eigenvalues --- 0.32445 0.33166 0.33723 0.34455 0.34510 Eigenvalues --- 0.34533 0.34582 0.34788 0.35288 0.35354 Eigenvalues --- 0.35404 0.35451 0.35471 0.35547 0.35567 Eigenvalues --- 0.35623 0.35636 0.35835 0.35978 0.36101 Eigenvalues --- 0.36242 0.41335 0.42155 0.42510 0.43051 Eigenvalues --- 0.43062 0.45000 0.45163 0.45721 0.46435 Eigenvalues --- 0.46779 0.47032 0.47650 0.47729 0.47764 Eigenvalues --- 0.48933 0.49419 0.49765 0.50728 0.52527 Eigenvalues --- 0.53715 0.54509 0.55996 0.56990 0.61419 Eigenvalues --- 0.64406 0.68265 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.45710055D-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= 1.20446944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 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2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 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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=-6.529227D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721241 2.571829 2 9 0 -3.563306 -1.081498 1.750261 3 9 0 -7.003144 -1.086622 -1.416460 4 8 0 -0.861107 0.263010 -1.266418 5 7 0 -2.108793 2.032592 0.713262 6 7 0 1.543380 -1.030779 0.240104 7 7 0 -1.804677 2.730436 -0.400538 8 7 0 -3.487977 3.731864 0.714483 9 7 0 8.626442 0.976612 -1.667283 10 6 0 -1.548771 -0.219159 -0.143081 11 6 0 -0.888389 -1.573939 0.260466 12 6 0 -1.411877 0.799747 1.011141 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801920 -2.522866 -0.935987 15 6 0 0.473208 -1.397039 0.874670 16 6 0 -3.961895 -0.872437 0.475508 17 6 0 -3.506021 -0.265237 -1.770079 18 6 0 2.642918 -0.977241 1.065335 19 6 0 -5.298925 -1.091089 0.190668 20 6 0 -4.839354 -0.472348 -2.107390 21 6 0 -3.115113 2.640405 1.360340 22 6 0 2.394475 -1.319057 2.371418 23 6 0 -5.715840 -0.882094 -1.115286 24 6 0 3.936046 -0.568144 0.499412 25 6 0 -2.661451 3.737619 -0.355495 26 6 0 5.118853 -0.609102 1.251242 27 6 0 3.995098 -0.122669 -0.828435 28 6 0 6.325103 -0.212519 0.699446 29 6 0 5.196976 0.275539 -1.390831 30 6 0 6.371535 0.234049 -0.628601 31 6 0 7.614822 0.643486 -1.202017 32 1 0 -1.536542 -2.017182 1.023387 33 1 0 -0.351220 1.024858 1.150453 34 1 0 -1.821701 0.405583 1.941214 35 1 0 -0.139623 -2.106771 -1.696423 36 1 0 -1.790438 -2.680095 -1.375156 37 1 0 -0.406718 -3.491408 -0.618855 38 1 0 -1.041923 1.220487 -1.327639 39 1 0 -2.795736 0.047117 -2.527377 40 1 0 -5.987951 -1.412733 0.962340 41 1 0 -5.199572 -0.321600 -3.118699 42 1 0 -3.531539 2.262183 2.283730 43 1 0 3.077080 -1.351380 3.208474 44 1 0 -2.680764 4.500099 -1.121961 45 1 0 5.103993 -0.961269 2.277574 46 1 0 3.079642 -0.093490 -1.408864 47 1 0 7.235646 -0.248773 1.287975 48 1 0 5.233702 0.620669 -2.418704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429954 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067108 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325541 8.705768 3.118503 4.790249 7 N 5.927956 4.716943 6.528866 2.779975 1.349082 8 N 7.147258 4.924121 6.333650 4.780937 2.188533 9 N 9.349038 12.825965 15.767174 9.522789 11.046599 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834250 12 C 3.665052 2.951953 6.380744 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905472 14 C 3.915700 4.113237 6.383480 2.806028 5.017981 15 C 1.748712 4.142423 7.825693 3.020003 4.295945 16 C 5.219834 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244774 9.960812 4.387880 5.635762 19 C 6.524280 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947528 3.769016 6.059549 4.199096 1.341949 22 C 1.711967 5.994783 10.134954 5.131823 5.853414 23 C 7.483953 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620265 11.117790 5.178963 6.584044 25 C 7.067919 5.335863 6.576416 4.017950 2.086813 26 C 4.704571 8.709309 12.421251 6.546688 7.714068 27 C 4.969549 8.043537 11.056052 4.891145 6.654281 28 C 6.078417 9.981982 13.523434 7.465411 8.727618 29 C 6.287437 9.404815 12.275954 6.059373 7.803121 30 C 6.763992 10.300035 13.462798 7.260769 8.772190 31 C 8.189152 11.689399 14.721555 8.484709 10.007327 32 H 2.771179 2.347685 6.058261 3.301317 4.101746 33 H 3.279888 3.887673 7.436093 2.584891 2.072613 34 H 3.390627 2.298056 6.352007 3.351413 2.058506 35 H 4.375478 4.965120 6.944566 2.514220 5.178661 36 H 4.786861 3.932785 5.450978 3.088259 5.164518 37 H 3.825537 4.624329 7.066258 3.836856 5.931793 38 H 5.200375 4.596735 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927123 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753419 5.457019 42 H 5.849645 3.386119 6.079305 4.871494 2.131499 43 H 2.447903 6.803966 11.093738 6.175778 6.676124 44 H 8.004256 6.338988 7.069735 4.613561 3.127904 45 H 4.436945 8.684157 12.658766 7.045648 7.964581 46 H 4.894648 7.421926 10.131581 3.959405 5.995290 47 H 6.780631 10.840871 14.517544 8.505542 9.636050 48 H 7.110596 9.882560 12.395956 6.213082 8.106477 6 7 8 9 10 6 N 0.000000 7 N 5.076086 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653111 12.650034 0.000000 10 C 3.219776 2.971848 4.484029 10.357993 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391010 1.545683 13 C 4.661746 3.413567 4.376845 11.802350 1.533383 14 C 3.018269 5.374887 7.004327 10.083410 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512581 4.289725 4.634792 12.902587 2.575382 17 C 5.488474 3.707327 4.706399 12.196287 2.545599 18 C 1.375811 5.973002 7.738646 6.862019 4.427778 19 C 6.842750 5.211847 5.178300 14.200113 3.864622 20 C 6.823626 4.730796 5.240667 13.550676 3.840644 21 C 6.036066 2.196824 1.321908 12.239233 3.590377 22 C 2.313000 6.458716 7.928460 7.772941 4.804340 23 C 7.386167 5.372004 5.440592 14.472751 4.330026 24 C 2.450739 6.681799 8.582100 5.392648 5.533336 25 C 6.385371 1.323068 1.352047 11.694463 4.115734 26 C 3.739548 7.862325 9.654513 4.830679 6.823006 27 C 2.824422 6.477707 8.557711 4.833366 5.586905 28 C 4.872927 8.715748 10.576149 3.508789 7.918825 29 C 4.208940 7.485342 9.581593 3.511291 6.877987 30 C 5.066115 8.551866 10.547443 2.591305 7.948106 31 C 6.461059 9.681151 11.682602 1.162248 9.264823 32 H 3.327528 4.963802 6.079067 10.931091 2.143289 33 H 2.940049 2.725271 4.166197 9.409589 2.157530 34 H 4.034933 3.299853 3.917332 11.068469 2.192961 35 H 2.782156 5.277337 7.149377 9.292577 2.821639 36 H 4.055077 5.497629 6.954239 11.043923 2.762719 37 H 3.255056 6.380697 7.965401 10.132146 3.498323 38 H 3.769590 1.929056 4.057149 9.677402 1.932008 39 H 5.258207 3.564525 4.956431 11.492166 2.703829 40 H 7.575517 6.043431 5.725223 15.040091 4.727884 41 H 7.566498 5.313062 5.835530 13.962471 4.710959 42 H 6.385516 3.225927 2.150441 12.848334 3.997228 43 H 3.356522 7.315582 8.669449 7.745190 5.823517 44 H 7.091490 2.102306 2.148093 11.856021 4.950859 45 H 4.102935 8.278326 9.914166 5.632489 7.118256 46 H 2.440842 5.731305 7.891486 5.654987 4.800022 47 H 5.840501 9.667171 11.452967 3.488472 8.900269 48 H 4.838907 7.619901 9.775688 3.493137 7.203174 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483824 17 C 3.561995 3.640716 1.396149 3.620050 4.910187 18 C 3.670693 4.427413 5.898386 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852050 5.820566 20 C 4.736071 4.805316 2.440510 4.677358 6.162065 21 C 4.891699 2.531991 3.598991 6.106009 5.423364 22 C 3.911302 4.563771 6.183127 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183713 6.521457 24 C 4.933953 5.543760 7.031996 5.322559 3.580381 25 C 5.633453 3.472783 4.210949 6.556561 6.140366 26 C 6.164374 6.685278 8.328182 6.595606 4.727015 27 C 5.209638 5.785350 7.039573 5.365063 4.114400 28 C 7.353953 7.809142 9.428936 7.668560 5.973145 29 C 6.571074 7.051326 8.307918 6.635112 5.499453 30 C 7.534305 7.974351 9.425679 7.691134 6.301629 31 C 8.908447 9.295364 10.723862 8.996561 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107020 35 H 2.161937 4.171016 3.544625 1.090888 2.736749 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746714 3.873323 2.128294 3.621138 4.934116 40 H 5.150160 5.083099 3.426089 5.633023 6.461773 41 H 5.619022 5.714860 3.426162 5.380441 7.020256 42 H 5.078944 2.872485 3.903501 6.380759 5.604762 43 H 4.946234 5.441172 7.184539 5.796169 3.496981 44 H 6.482102 4.455649 5.010261 7.272323 6.979277 45 H 6.352379 6.867429 8.598844 6.902562 4.858210 46 H 4.552325 5.179580 6.189207 4.603478 3.702333 47 H 8.295286 8.715256 10.415147 8.644071 6.871673 48 H 7.033794 7.480617 8.555436 6.964841 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808522 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720219 4.288949 6.806564 4.478975 4.968641 22 C 6.648112 7.285492 1.372740 7.999753 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786316 1.469629 9.254917 9.154903 25 C 4.861516 4.328649 7.237748 5.529104 5.053338 26 C 9.117626 9.145222 2.510048 10.482712 10.510233 27 C 8.097911 7.561336 2.478921 9.399749 8.933394 28 C 10.310576 10.136683 3.778513 11.668281 11.514814 29 C 9.417324 8.728025 3.758380 10.701998 10.089634 30 C 10.450988 9.955822 4.270741 11.773990 11.330042 31 C 11.795444 11.172360 5.699778 13.103938 12.536797 32 H 2.737326 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602847 5.466096 5.744433 34 H 2.891722 4.130451 4.755228 4.170794 5.125250 35 H 4.566249 3.837878 4.079912 5.586691 4.992765 36 H 3.377545 2.988432 5.339509 4.157671 3.834866 37 H 4.549277 4.619435 4.296256 5.509133 5.565853 38 H 4.019690 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598170 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644272 4.777224 7.078296 4.330011 5.335727 43 H 7.566086 8.324838 2.218450 8.906872 9.576066 44 H 5.749552 4.879502 7.945257 6.311827 5.509611 45 H 9.243682 9.539407 2.743477 10.610972 10.878286 46 H 7.330816 6.597798 2.663345 8.588021 7.958767 47 H 11.244286 11.168499 4.655468 12.610672 12.545282 48 H 9.755247 8.808423 4.626447 10.985226 10.136965 21 22 23 24 25 21 C 0.000000 22 C 6.859679 0.000000 23 C 5.029961 8.838849 0.000000 24 C 7.794539 2.538645 9.791053 0.000000 25 C 2.086570 7.653000 5.590020 7.924483 0.000000 26 C 8.852649 3.030027 11.093491 1.402127 9.055866 27 C 7.936020 3.772586 9.744810 1.401826 7.709418 28 C 9.884009 4.412454 12.195322 2.423649 9.872924 29 C 9.069308 4.954923 10.977503 2.423791 8.649438 30 C 9.987138 5.218167 12.148550 2.801345 9.692493 31 C 11.210926 6.623672 13.417953 4.230402 10.765316 32 H 4.929356 4.213961 4.829998 5.685374 6.023659 33 H 3.208294 3.810976 6.127739 4.619757 3.868348 34 H 2.646651 4.575544 5.115136 6.014864 4.133100 35 H 6.382242 4.856900 5.738618 4.878539 6.504966 36 H 6.127432 5.779511 4.325403 6.384901 6.556326 37 H 6.989403 4.637621 5.936475 5.353092 7.577071 38 H 3.679609 5.651650 5.129468 5.596203 3.147044 39 H 4.684174 7.266562 3.374083 7.406544 4.284262 40 H 4.983927 8.500550 2.161516 9.970624 6.271237 41 H 5.760228 9.423686 2.143443 9.829091 5.527623 42 H 1.081255 6.924638 5.119664 8.182870 3.146343 43 H 7.595605 1.080581 9.809718 2.947931 8.457572 44 H 3.131922 8.474924 6.178975 8.491061 1.081304 45 H 9.020370 2.734649 11.339600 2.163448 9.450646 46 H 7.315577 4.032618 8.835643 2.144818 6.981914 47 H 10.746664 5.075065 13.187787 3.407519 10.795593 48 H 9.384201 5.896526 11.128776 3.407725 8.735310 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709788 4.911547 6.804983 6.148339 6.998989 34 H 7.048187 6.464144 8.264046 7.770538 8.588510 35 H 6.211547 4.667545 7.149899 5.852185 7.001062 36 H 7.676281 6.349154 8.732406 7.586829 8.698701 37 H 6.506681 5.546920 7.603055 6.796118 7.734588 38 H 6.924824 5.236874 7.774037 6.310370 7.511396 39 H 8.794846 7.002189 9.678301 8.076346 9.363715 40 H 11.139586 10.224109 12.374204 11.553798 12.569800 41 H 11.209324 9.477702 12.141180 10.556055 11.849044 42 H 9.172764 8.486657 10.285305 9.676576 10.519785 43 H 2.924136 4.318463 4.259328 5.319251 5.300015 44 H 9.621333 8.125470 10.326274 8.943041 10.019317 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314889 3.267284 0.000000 34 H 9.949094 2.606437 1.780764 0.000000 35 H 8.242558 3.058884 4.237520 4.730085 0.000000 36 H 9.976727 2.501384 4.709217 4.529977 1.776824 37 H 9.043370 2.479274 4.850793 4.872645 1.774743 38 H 8.676862 4.031684 2.579977 3.457965 3.467101 39 H 10.511516 4.295908 4.523060 4.587543 3.519184 40 H 13.926518 4.492675 6.144101 4.649957 6.461706 41 H 12.992835 5.783568 6.598873 6.127114 5.550926 42 H 11.790334 4.886865 3.595792 2.547121 6.814284 43 H 6.634985 5.148146 4.651366 5.356391 5.914035 44 H 10.994497 6.956056 4.761086 5.185180 7.101981 45 H 4.581163 6.839930 5.913920 7.067295 6.678348 46 H 4.599323 5.561079 4.423983 5.957791 3.807842 47 H 2.672071 8.952572 7.694256 9.104418 8.170274 48 H 2.674057 8.040053 6.640302 8.296618 6.069040 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126647 4.676647 2.427350 0.000000 40 H 4.968823 6.162079 6.053185 4.949699 0.000000 41 H 4.497180 6.266446 4.782465 2.502806 4.297323 42 H 6.391008 7.161935 4.508360 5.347399 4.613571 43 H 6.816735 5.600448 6.645074 8.327410 9.339361 44 H 7.239611 8.323977 3.672051 4.670917 7.088257 45 H 7.989367 6.720033 7.451839 9.301081 11.178769 46 H 5.514467 4.932005 4.326711 5.982551 9.464896 47 H 9.719762 8.518005 8.804448 10.736530 13.278718 48 H 7.830874 7.208535 6.397943 8.050631 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468836 7.588599 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648707 9.217542 2.264318 10.098803 0.000000 46 H 8.457006 7.930458 4.785615 7.373307 4.294283 47 H 13.193131 11.100842 4.711446 11.255876 2.455789 48 H 10.499099 10.081513 6.340752 8.909001 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981061662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000238 -0.000001373 -0.000001006 2 9 0.000000143 -0.000001161 -0.000000339 3 9 -0.000000046 0.000000360 -0.000000125 4 8 -0.000000091 0.000000607 0.000000210 5 7 -0.000000097 -0.000000552 0.000001330 6 7 0.000000041 -0.000000018 -0.000000633 7 7 -0.000000216 0.000000097 0.000001627 8 7 -0.000000143 -0.000000587 0.000002249 9 7 -0.000000126 0.000001404 0.000000060 10 6 0.000000011 -0.000000055 0.000000077 11 6 0.000000086 -0.000000147 -0.000000725 12 6 0.000000033 -0.000000635 0.000000574 13 6 -0.000000036 0.000000073 -0.000000090 14 6 0.000000088 0.000000427 -0.000001289 15 6 0.000000112 -0.000000493 -0.000000660 16 6 0.000000057 -0.000000505 -0.000000158 17 6 -0.000000065 0.000000755 0.000000151 18 6 0.000000111 -0.000000454 -0.000000598 19 6 0.000000090 -0.000000410 -0.000000211 20 6 -0.000000132 0.000000858 0.000000082 21 6 -0.000000021 -0.000000959 0.000001661 22 6 0.000000196 -0.000001177 -0.000000764 23 6 0.000000012 0.000000285 -0.000000098 24 6 0.000000056 -0.000000049 -0.000000514 25 6 -0.000000277 0.000000096 0.000002264 26 6 0.000000254 -0.000000360 -0.000000562 27 6 0.000000009 0.000000710 -0.000000387 28 6 0.000000047 0.000000063 -0.000000647 29 6 0.000000125 0.000001019 0.000000029 30 6 0.000000064 0.000000745 -0.000000268 31 6 -0.000000509 0.000000950 0.000000126 32 1 0.000000202 -0.000000644 -0.000000967 33 1 -0.000000016 -0.000000647 0.000000637 34 1 0.000000084 -0.000001164 0.000000363 35 1 0.000000018 0.000000910 -0.000001089 36 1 0.000000072 0.000000640 -0.000001296 37 1 0.000000154 0.000000306 -0.000001824 38 1 -0.000000152 0.000000665 0.000000778 39 1 -0.000000150 0.000001204 0.000000242 40 1 0.000000133 -0.000000875 -0.000000361 41 1 -0.000000175 0.000001393 0.000000175 42 1 -0.000000003 -0.000001430 0.000001494 43 1 0.000000281 -0.000001571 -0.000000862 44 1 -0.000000325 0.000000450 0.000002648 45 1 0.000000160 -0.000000934 -0.000000733 46 1 -0.000000091 0.000000900 -0.000000185 47 1 0.000000017 -0.000000275 -0.000000496 48 1 -0.000000222 0.000001558 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000052 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 Trust test= 0.00D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00115 0.00211 0.00293 0.00359 0.00553 Eigenvalues --- 0.00610 0.00966 0.01220 0.01475 0.01523 Eigenvalues --- 0.01807 0.01915 0.02016 0.02069 0.02075 Eigenvalues --- 0.02136 0.02143 0.02174 0.02175 0.02185 Eigenvalues --- 0.02201 0.02207 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02284 0.02313 0.02462 Eigenvalues --- 0.02505 0.02522 0.02710 0.02895 0.03927 Eigenvalues --- 0.04875 0.04962 0.05407 0.05564 0.05634 Eigenvalues --- 0.05712 0.05865 0.06103 0.06568 0.06631 Eigenvalues --- 0.06993 0.08279 0.08391 0.09331 0.12547 Eigenvalues --- 0.14724 0.15054 0.15402 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16014 0.16018 Eigenvalues --- 0.16076 0.16101 0.16211 0.17072 0.17164 Eigenvalues --- 0.17919 0.19024 0.20519 0.22057 0.22326 Eigenvalues --- 0.22728 0.23221 0.23282 0.23949 0.24184 Eigenvalues --- 0.24489 0.24712 0.24957 0.25031 0.25123 Eigenvalues --- 0.25305 0.25736 0.25889 0.26827 0.27166 Eigenvalues --- 0.28256 0.28860 0.29741 0.31073 0.31594 Eigenvalues --- 0.32450 0.33148 0.33733 0.34457 0.34511 Eigenvalues --- 0.34533 0.34576 0.34787 0.35261 0.35389 Eigenvalues --- 0.35404 0.35453 0.35465 0.35543 0.35573 Eigenvalues --- 0.35625 0.35638 0.35844 0.35984 0.36105 Eigenvalues --- 0.36235 0.41310 0.42081 0.42527 0.43059 Eigenvalues --- 0.43243 0.44991 0.45276 0.45739 0.46390 Eigenvalues --- 0.46774 0.46965 0.47668 0.47751 0.47784 Eigenvalues --- 0.48896 0.49462 0.49767 0.50733 0.52532 Eigenvalues --- 0.53764 0.54547 0.56101 0.57053 0.61508 Eigenvalues --- 0.64352 0.68406 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.45069407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.11145 0.88855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 0.00000 -0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 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 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.651334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721246 2.571827 2 9 0 -3.563305 -1.081500 1.750260 3 9 0 -7.003145 -1.086619 -1.416459 4 8 0 -0.861108 0.263010 -1.266419 5 7 0 -2.108791 2.032590 0.713263 6 7 0 1.543380 -1.030780 0.240103 7 7 0 -1.804676 2.730435 -0.400537 8 7 0 -3.487973 3.731865 0.714487 9 7 0 8.626441 0.976614 -1.667282 10 6 0 -1.548772 -0.219160 -0.143082 11 6 0 -0.888389 -1.573940 0.260464 12 6 0 -1.411876 0.799745 1.011141 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801921 -2.522867 -0.935990 15 6 0 0.473208 -1.397041 0.874668 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506022 -0.265236 -1.770078 18 6 0 2.642918 -0.977243 1.065334 19 6 0 -5.298926 -1.091088 0.190669 20 6 0 -4.839355 -0.472345 -2.107389 21 6 0 -3.115109 2.640406 1.360343 22 6 0 2.394475 -1.319061 2.371417 23 6 0 -5.715841 -0.882092 -1.115285 24 6 0 3.936046 -0.568144 0.499412 25 6 0 -2.661448 3.737619 -0.355492 26 6 0 5.118850 -0.609089 1.251247 27 6 0 3.995099 -0.122680 -0.828439 28 6 0 6.325100 -0.212506 0.699451 29 6 0 5.196978 0.275528 -1.390834 30 6 0 6.371535 0.234051 -0.628600 31 6 0 7.614821 0.643488 -1.202016 32 1 0 -1.536542 -2.017185 1.023384 33 1 0 -0.351219 1.024856 1.150453 34 1 0 -1.821700 0.405581 1.941214 35 1 0 -0.139624 -2.106771 -1.696425 36 1 0 -1.790439 -2.680094 -1.375159 37 1 0 -0.406720 -3.491409 -0.618859 38 1 0 -1.041923 1.220486 -1.327640 39 1 0 -2.795737 0.047119 -2.527377 40 1 0 -5.987951 -1.412733 0.962340 41 1 0 -5.199574 -0.321596 -3.118698 42 1 0 -3.531534 2.262183 2.283734 43 1 0 3.077080 -1.351387 3.208472 44 1 0 -2.680761 4.500100 -1.121957 45 1 0 5.103988 -0.961246 2.277582 46 1 0 3.079646 -0.093510 -1.408872 47 1 0 7.235641 -0.248750 1.287983 48 1 0 5.233706 0.620649 -2.418711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067109 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325541 8.705768 3.118503 4.790248 7 N 5.927957 4.716943 6.528865 2.779975 1.349082 8 N 7.147259 4.924123 6.333652 4.780938 2.188533 9 N 9.349038 12.825964 15.767175 9.522789 11.046596 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665053 2.951953 6.380744 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113237 6.383482 2.806028 5.017981 15 C 1.748712 4.142423 7.825693 3.020003 4.295945 16 C 5.219834 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244774 9.960812 4.387880 5.635760 19 C 6.524280 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947529 3.769018 6.059551 4.199097 1.341949 22 C 1.711967 5.994782 10.134954 5.131824 5.853414 23 C 7.483953 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620264 11.117791 5.178963 6.584042 25 C 7.067920 5.335865 6.576417 4.017951 2.086813 26 C 4.704571 8.709306 12.421250 6.546686 7.714059 27 C 4.969549 8.043538 11.056054 4.891148 6.654286 28 C 6.078417 9.981980 13.523434 7.465410 8.727610 29 C 6.287438 9.404816 12.275956 6.059376 7.803125 30 C 6.763992 10.300034 13.462799 7.260769 8.772188 31 C 8.189152 11.689398 14.721555 8.484709 10.007325 32 H 2.771179 2.347685 6.058262 3.301317 4.101746 33 H 3.279889 3.887673 7.436093 2.584892 2.072613 34 H 3.390628 2.298056 6.352007 3.351413 2.058505 35 H 4.375477 4.965120 6.944567 2.514220 5.178661 36 H 4.786860 3.932786 5.450979 3.088258 5.164518 37 H 3.825536 4.624329 7.066259 3.836856 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862090 40 H 6.927123 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753419 5.457018 42 H 5.849646 3.386122 6.079307 4.871495 2.131499 43 H 2.447902 6.803965 11.093738 6.175779 6.676124 44 H 8.004257 6.338989 7.069736 4.613561 3.127905 45 H 4.436945 8.684153 12.658765 7.045645 7.964568 46 H 4.894648 7.421930 10.131584 3.959411 5.995301 47 H 6.780631 10.840868 14.517543 8.505540 9.636038 48 H 7.110596 9.882562 12.395958 6.213086 8.106485 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944230 2.253803 0.000000 9 N 7.605097 10.653109 12.650030 0.000000 10 C 3.219776 2.971848 4.484030 10.357993 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560739 2.423776 3.604928 10.391008 1.545683 13 C 4.661746 3.413567 4.376847 11.802350 1.533383 14 C 3.018270 5.374886 7.004328 10.083410 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512580 4.289725 4.634794 12.902587 2.575382 17 C 5.488474 3.707326 4.706401 12.196287 2.545599 18 C 1.375811 5.973001 7.738644 6.862019 4.427778 19 C 6.842750 5.211847 5.178303 14.200113 3.864622 20 C 6.823626 4.730795 5.240669 13.550677 3.840644 21 C 6.036064 2.196824 1.321908 12.239229 3.590378 22 C 2.313000 6.458716 7.928459 7.772941 4.804340 23 C 7.386167 5.372004 5.440594 14.472751 4.330026 24 C 2.450739 6.681797 8.582097 5.392648 5.533336 25 C 6.385369 1.323068 1.352047 11.694459 4.115734 26 C 3.739549 7.862317 9.654501 4.830679 6.823004 27 C 2.824421 6.477712 8.557716 4.833366 5.586907 28 C 4.872927 8.715740 10.576138 3.508789 7.918823 29 C 4.208939 7.485346 9.581597 3.511291 6.877989 30 C 5.066115 8.551864 10.547439 2.591305 7.948105 31 C 6.461059 9.681149 11.682598 1.162248 9.264823 32 H 3.327528 4.963803 6.079068 10.931090 2.143289 33 H 2.940047 2.725272 4.166196 9.409587 2.157530 34 H 4.034932 3.299853 3.917332 11.068468 2.192961 35 H 2.782157 5.277337 7.149378 9.292578 2.821639 36 H 4.055078 5.497628 6.954241 11.043923 2.762719 37 H 3.255057 6.380697 7.965402 10.132148 3.498323 38 H 3.769589 1.929056 4.057150 9.677401 1.932008 39 H 5.258208 3.564524 4.956433 11.492166 2.703829 40 H 7.575517 6.043431 5.725226 15.040091 4.727884 41 H 7.566499 5.313061 5.835532 13.962473 4.710960 42 H 6.385514 3.225927 2.150441 12.848330 3.997230 43 H 3.356522 7.315583 8.669448 7.745190 5.823517 44 H 7.091489 2.102306 2.148093 11.856018 4.950860 45 H 4.102937 8.278313 9.914149 5.632489 7.118252 46 H 2.440841 5.731318 7.891499 5.654987 4.800027 47 H 5.840502 9.667159 11.452951 3.488471 8.900265 48 H 4.838906 7.619911 9.775698 3.493137 7.203177 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910187 18 C 3.670693 4.427412 5.898386 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852051 5.820566 20 C 4.736072 4.805316 2.440510 4.677359 6.162066 21 C 4.891700 2.531991 3.598993 6.106011 5.423364 22 C 3.911302 4.563770 6.183127 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183715 6.521458 24 C 4.933953 5.543758 7.031996 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164375 6.685272 8.328180 6.595611 4.727015 27 C 5.209638 5.785353 7.039575 5.365060 4.114400 28 C 7.353954 7.809136 9.428935 7.668563 5.973145 29 C 6.571073 7.051329 8.307919 6.635109 5.499453 30 C 7.534306 7.974349 9.425679 7.691134 6.301629 31 C 8.908447 9.295362 10.723862 8.996562 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736749 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461773 41 H 5.619022 5.714860 3.426162 5.380442 7.020257 42 H 5.078945 2.872485 3.903503 6.380761 5.604762 43 H 4.946234 5.441173 7.184539 5.796169 3.496981 44 H 6.482102 4.455649 5.010262 7.272323 6.979277 45 H 6.352381 6.867419 8.598841 6.902569 4.858211 46 H 4.552324 5.179588 6.189211 4.603472 3.702332 47 H 8.295287 8.715247 10.415145 8.644077 6.871674 48 H 7.033793 7.480623 8.555439 6.964836 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720221 4.288951 6.806562 4.478977 4.968643 22 C 6.648111 7.285492 1.372740 7.999753 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786316 1.469629 9.254917 9.154903 25 C 4.861517 4.328650 7.237746 5.529105 5.053338 26 C 9.117624 9.145221 2.510049 10.482710 10.510233 27 C 8.097912 7.561338 2.478921 9.399750 8.933396 28 C 10.310574 10.136682 3.778513 11.668279 11.514814 29 C 9.417325 8.728027 3.758380 10.701999 10.089635 30 C 10.450988 9.955822 4.270741 11.773990 11.330043 31 C 11.795443 11.172360 5.699778 13.103938 12.536798 32 H 2.737326 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130451 4.755227 4.170794 5.125249 35 H 4.566249 3.837879 4.079912 5.586693 4.992766 36 H 3.377546 2.988432 5.339509 4.157672 3.834867 37 H 4.549277 4.619435 4.296257 5.509134 5.565854 38 H 4.019690 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644275 4.777226 7.078293 4.330014 5.335729 43 H 7.566086 8.324838 2.218450 8.906872 9.576066 44 H 5.749553 4.879502 7.945256 6.311827 5.509612 45 H 9.243679 9.539406 2.743478 10.610970 10.878285 46 H 7.330820 6.597802 2.663345 8.588024 7.958770 47 H 11.244284 11.168498 4.655468 12.610670 12.545281 48 H 9.755249 8.808426 4.626447 10.985228 10.136968 21 22 23 24 25 21 C 0.000000 22 C 6.859677 0.000000 23 C 5.029962 8.838849 0.000000 24 C 7.794535 2.538645 9.791053 0.000000 25 C 2.086570 7.653000 5.590021 7.924480 0.000000 26 C 8.852639 3.030027 11.093491 1.402127 9.055856 27 C 7.936024 3.772586 9.744811 1.401826 7.709424 28 C 9.883999 4.412454 12.195321 2.423649 9.872914 29 C 9.069312 4.954924 10.977505 2.423791 8.649443 30 C 9.987135 5.218167 12.148551 2.801345 9.692490 31 C 11.210922 6.623673 13.417953 4.230402 10.765313 32 H 4.929357 4.213960 4.829998 5.685374 6.023660 33 H 3.208294 3.810975 6.127739 4.619755 3.868348 34 H 2.646651 4.575544 5.115135 6.014862 4.133100 35 H 6.382243 4.856900 5.738620 4.878540 6.504967 36 H 6.127433 5.779511 4.325405 6.384902 6.556327 37 H 6.989404 4.637621 5.936476 5.353094 7.577072 38 H 3.679609 5.651650 5.129467 5.596203 3.147045 39 H 4.684175 7.266563 3.374083 7.406545 4.284263 40 H 4.983930 8.500549 2.161516 9.970624 6.271238 41 H 5.760230 9.423687 2.143443 9.829092 5.527623 42 H 1.081255 6.924636 5.119667 8.182867 3.146343 43 H 7.595604 1.080581 9.809718 2.947931 8.457572 44 H 3.131922 8.474923 6.178976 8.491058 1.081304 45 H 9.020354 2.734648 11.339599 2.163448 9.450630 46 H 7.315589 4.032619 8.835646 2.144818 6.981928 47 H 10.746650 5.075065 13.187786 3.407519 10.795579 48 H 9.384209 5.896527 11.128779 3.407725 8.735320 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806534 6.133307 8.072621 7.511675 8.386584 33 H 5.709780 4.911551 6.804976 6.148342 6.998987 34 H 7.048181 6.464147 8.264041 7.770540 8.588508 35 H 6.211551 4.667542 7.149903 5.852183 7.001063 36 H 7.676285 6.349151 8.732409 7.586826 8.698701 37 H 6.506688 5.546916 7.603061 6.796115 7.734590 38 H 6.924820 5.236878 7.774033 6.310374 7.511396 39 H 8.794845 7.002192 9.678300 8.076348 9.363716 40 H 11.139585 10.224110 12.374202 11.553799 12.569800 41 H 11.209324 9.477704 12.141181 10.556057 11.849046 42 H 9.172753 8.486661 10.285295 9.676579 10.519781 43 H 2.924135 4.318464 4.259328 5.319252 5.300016 44 H 9.621323 8.125476 10.326264 8.943046 10.019313 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314887 3.267284 0.000000 34 H 9.949092 2.606438 1.780764 0.000000 35 H 8.242559 3.058884 4.237519 4.730085 0.000000 36 H 9.976728 2.501385 4.709217 4.529977 1.776824 37 H 9.043371 2.479274 4.850793 4.872645 1.774743 38 H 8.676862 4.031684 2.579978 3.457965 3.467100 39 H 10.511516 4.295908 4.523060 4.587542 3.519185 40 H 13.926518 4.492675 6.144101 4.649957 6.461707 41 H 12.992836 5.783569 6.598873 6.127113 5.550928 42 H 11.790330 4.886867 3.595791 2.547121 6.814285 43 H 6.634985 5.148146 4.651366 5.356391 5.914034 44 H 10.994494 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839931 5.913908 7.067285 6.678355 46 H 4.599323 5.561077 4.423993 5.957798 3.807834 47 H 2.672071 8.952573 7.694246 9.104411 8.170279 48 H 2.674057 8.040052 6.640308 8.296623 6.069035 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126647 4.676647 2.427350 0.000000 40 H 4.968824 6.162080 6.053185 4.949699 0.000000 41 H 4.497181 6.266447 4.782465 2.502806 4.297323 42 H 6.391011 7.161937 4.508361 5.347400 4.613575 43 H 6.816735 5.600448 6.645075 8.327411 9.339361 44 H 7.239611 8.323977 3.672052 4.670917 7.088257 45 H 7.989373 6.720044 7.451832 9.301080 11.178766 46 H 5.514461 4.931996 4.326721 5.982555 9.464899 47 H 9.719767 8.518014 8.804442 10.736529 13.278715 48 H 7.830869 7.208529 6.397949 8.050634 11.895029 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468837 7.588598 0.000000 44 H 5.794838 4.163030 9.281447 0.000000 45 H 11.648707 9.217526 2.264315 10.098787 0.000000 46 H 8.457009 7.930469 4.785616 7.373321 4.294283 47 H 13.193131 11.100827 4.711445 11.255862 2.455789 48 H 10.499101 10.081520 6.340753 8.909012 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980659129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2411 907. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.69D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000238 -0.000001375 -0.000000905 2 9 0.000000159 -0.000001163 -0.000000326 3 9 -0.000000023 0.000000362 -0.000000121 4 8 -0.000000095 0.000000624 0.000000238 5 7 -0.000000089 -0.000000540 0.000001312 6 7 0.000000107 -0.000000040 -0.000000590 7 7 -0.000000172 0.000000111 0.000001599 8 7 -0.000000149 -0.000000617 0.000002267 9 7 -0.000000159 0.000001392 0.000000073 10 6 0.000000012 -0.000000024 0.000000023 11 6 0.000000088 -0.000000189 -0.000000758 12 6 0.000000017 -0.000000641 0.000000569 13 6 -0.000000001 0.000000080 -0.000000024 14 6 0.000000086 0.000000452 -0.000001276 15 6 0.000000156 -0.000000449 -0.000000736 16 6 0.000000070 -0.000000501 -0.000000165 17 6 -0.000000107 0.000000753 0.000000101 18 6 0.000000097 -0.000000433 -0.000000656 19 6 0.000000063 -0.000000414 -0.000000231 20 6 -0.000000101 0.000000860 0.000000088 21 6 -0.000000089 -0.000000897 0.000001673 22 6 0.000000220 -0.000001153 -0.000000832 23 6 -0.000000018 0.000000276 -0.000000104 24 6 0.000000055 -0.000000059 -0.000000479 25 6 -0.000000269 0.000000059 0.000002269 26 6 0.000000066 -0.000000400 -0.000000587 27 6 -0.000000070 0.000000656 -0.000000223 28 6 0.000000031 -0.000000050 -0.000000360 29 6 -0.000000168 0.000001041 -0.000000142 30 6 -0.000000074 0.000000693 -0.000000189 31 6 -0.000000015 0.000001112 -0.000000094 32 1 0.000000165 -0.000000655 -0.000000950 33 1 0.000000003 -0.000000650 0.000000630 34 1 0.000000083 -0.000001171 0.000000384 35 1 0.000000016 0.000000908 -0.000001083 36 1 0.000000064 0.000000637 -0.000001298 37 1 0.000000159 0.000000305 -0.000001819 38 1 -0.000000151 0.000000659 0.000000778 39 1 -0.000000154 0.000001204 0.000000244 40 1 0.000000132 -0.000000874 -0.000000360 41 1 -0.000000169 0.000001390 0.000000187 42 1 0.000000004 -0.000001454 0.000001491 43 1 0.000000257 -0.000001575 -0.000000868 44 1 -0.000000322 0.000000442 0.000002652 45 1 0.000000186 -0.000000940 -0.000000778 46 1 -0.000000070 0.000000925 -0.000000181 47 1 0.000000103 -0.000000281 -0.000000504 48 1 -0.000000175 0.000001603 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002652 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000016 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 DE= 1.36D-12 DEPred=-7.65D-12 R=-1.78D-01 Trust test=-1.78D-01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 Eigenvalues --- 0.00124 0.00230 0.00290 0.00361 0.00553 Eigenvalues --- 0.00595 0.00971 0.01230 0.01471 0.01516 Eigenvalues --- 0.01805 0.01912 0.02012 0.02067 0.02074 Eigenvalues --- 0.02136 0.02144 0.02174 0.02175 0.02185 Eigenvalues --- 0.02200 0.02208 0.02213 0.02239 0.02249 Eigenvalues --- 0.02263 0.02277 0.02281 0.02303 0.02467 Eigenvalues --- 0.02500 0.02521 0.02697 0.02895 0.03928 Eigenvalues --- 0.04883 0.04954 0.05421 0.05561 0.05633 Eigenvalues --- 0.05714 0.05870 0.06073 0.06572 0.06608 Eigenvalues --- 0.06994 0.08238 0.08389 0.09333 0.12539 Eigenvalues --- 0.14682 0.15040 0.15410 0.15984 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16012 0.16017 Eigenvalues --- 0.16082 0.16110 0.16205 0.17048 0.17169 Eigenvalues --- 0.17854 0.19042 0.20634 0.22058 0.22346 Eigenvalues --- 0.22728 0.23203 0.23315 0.23949 0.24185 Eigenvalues --- 0.24472 0.24716 0.24959 0.25034 0.25179 Eigenvalues --- 0.25316 0.25768 0.25889 0.26796 0.27161 Eigenvalues --- 0.28252 0.28864 0.29738 0.31019 0.31640 Eigenvalues --- 0.32437 0.33171 0.33778 0.34455 0.34508 Eigenvalues --- 0.34537 0.34579 0.34789 0.35265 0.35335 Eigenvalues --- 0.35405 0.35453 0.35478 0.35548 0.35564 Eigenvalues --- 0.35620 0.35641 0.35842 0.35973 0.36096 Eigenvalues --- 0.36264 0.41444 0.42447 0.42514 0.43058 Eigenvalues --- 0.43202 0.44975 0.45258 0.45718 0.46377 Eigenvalues --- 0.46721 0.46875 0.47633 0.47714 0.47792 Eigenvalues --- 0.48948 0.49404 0.49756 0.50798 0.52569 Eigenvalues --- 0.53748 0.54504 0.56004 0.57000 0.61408 Eigenvalues --- 0.64404 0.68271 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.85010799D-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= 1.23799030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 -0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10813 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 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3.13883 D30 -0.90733 -0.00000 0.00000 0.00000 0.00000 -0.90733 D31 1.25610 0.00000 0.00000 0.00000 0.00000 1.25610 D32 -2.97754 -0.00000 0.00000 0.00000 0.00000 -2.97754 D33 -2.97794 -0.00000 0.00000 0.00000 0.00000 -2.97794 D34 -0.81451 0.00000 0.00000 0.00000 0.00000 -0.81451 D35 1.23503 -0.00000 0.00000 0.00000 0.00000 1.23503 D36 1.18914 0.00000 0.00000 0.00000 0.00000 1.18914 D37 -2.93061 0.00000 0.00000 0.00000 0.00000 -2.93061 D38 -0.88107 -0.00000 0.00000 0.00000 0.00000 -0.88107 D39 1.17210 0.00000 0.00000 0.00000 0.00000 1.17210 D40 -0.91222 0.00000 0.00000 -0.00000 -0.00000 -0.91222 D41 -3.01295 0.00000 0.00000 -0.00000 -0.00000 -3.01295 D42 -3.05994 -0.00000 0.00000 -0.00000 -0.00000 -3.05994 D43 1.13893 -0.00000 0.00000 -0.00000 -0.00000 1.13893 D44 -0.96180 -0.00000 0.00000 -0.00000 -0.00000 -0.96180 D45 -0.95516 0.00000 0.00000 0.00000 0.00000 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00000 -0.00000 -3.03947 D47 1.14298 0.00000 0.00000 -0.00000 -0.00000 1.14298 D48 -3.08548 0.00000 0.00000 0.00000 0.00000 -3.08548 D49 0.06268 -0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 -0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 -0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 0.00000 0.00000 0.00000 1.12464 D55 -0.97655 -0.00000 0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 -0.00000 0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 0.00000 0.00000 0.00000 0.00000 -1.06628 D58 3.11571 0.00000 0.00000 0.00000 0.00000 3.11571 D59 1.02455 0.00000 0.00000 0.00000 0.00000 1.02455 D60 -3.11777 -0.00000 0.00000 0.00000 0.00000 -3.11777 D61 1.06422 -0.00000 0.00000 0.00000 0.00000 1.06422 D62 -1.02694 -0.00000 0.00000 0.00000 0.00000 -1.02694 D63 1.93052 -0.00000 0.00000 -0.00000 -0.00000 1.93052 D64 -1.23582 -0.00000 0.00000 -0.00000 -0.00000 -1.23582 D65 -2.17802 -0.00000 0.00000 -0.00000 -0.00000 -2.17802 D66 0.93883 0.00000 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0.00000 0.00000 -0.00861 D85 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 -0.00000 -0.00000 -3.13456 D87 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D88 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03793 -0.00000 0.00000 -0.00003 -0.00003 -3.03796 D90 0.10443 -0.00000 0.00000 -0.00003 -0.00003 0.10440 D91 0.10930 -0.00000 0.00000 -0.00003 -0.00003 0.10927 D92 -3.03152 -0.00000 0.00000 -0.00003 -0.00003 -3.03156 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00000 -0.00000 0.01397 D103 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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=-3.062585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721253 2.571821 2 9 0 -3.563305 -1.081505 1.750258 3 9 0 -7.003146 -1.086613 -1.416459 4 8 0 -0.861109 0.263013 -1.266419 5 7 0 -2.108791 2.032588 0.713269 6 7 0 1.543380 -1.030780 0.240099 7 7 0 -1.804678 2.730436 -0.400529 8 7 0 -3.487971 3.731864 0.714502 9 7 0 8.626443 0.976610 -1.667282 10 6 0 -1.548772 -0.219159 -0.143083 11 6 0 -0.888389 -1.573941 0.260458 12 6 0 -1.411876 0.799742 1.011143 13 6 0 -3.027571 -0.455754 -0.472382 14 6 0 -0.801920 -2.522864 -0.935998 15 6 0 0.473208 -1.397044 0.874663 16 6 0 -3.961895 -0.872439 0.475507 17 6 0 -3.506024 -0.265230 -1.770078 18 6 0 2.642917 -0.977244 1.065332 19 6 0 -5.298926 -1.091088 0.190667 20 6 0 -4.839357 -0.472338 -2.107389 21 6 0 -3.115107 2.640403 1.360353 22 6 0 2.394474 -1.319066 2.371413 23 6 0 -5.715842 -0.882087 -1.115286 24 6 0 3.936045 -0.568144 0.499411 25 6 0 -2.661448 3.737621 -0.355479 26 6 0 5.118844 -0.609055 1.251258 27 6 0 3.995106 -0.122714 -0.828451 28 6 0 6.325094 -0.212473 0.699462 29 6 0 5.196985 0.275492 -1.390846 30 6 0 6.371536 0.234048 -0.628601 31 6 0 7.614823 0.643484 -1.202016 32 1 0 -1.536542 -2.017188 1.023377 33 1 0 -0.351218 1.024852 1.150455 34 1 0 -1.821700 0.405575 1.941215 35 1 0 -0.139623 -2.106765 -1.696432 36 1 0 -1.790438 -2.680089 -1.375169 37 1 0 -0.406720 -3.491407 -0.618870 38 1 0 -1.041925 1.220490 -1.327637 39 1 0 -2.795739 0.047127 -2.527376 40 1 0 -5.987951 -1.412735 0.962338 41 1 0 -5.199576 -0.321585 -3.118697 42 1 0 -3.531530 2.262178 2.283744 43 1 0 3.077079 -1.351396 3.208469 44 1 0 -2.680763 4.500104 -1.121942 45 1 0 5.103977 -0.961181 2.277603 46 1 0 3.079658 -0.093569 -1.408892 47 1 0 7.235630 -0.248690 1.288004 48 1 0 5.233718 0.620587 -2.418732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608802 4.267310 6.290360 0.000000 5 N 5.067108 3.590061 6.182222 2.933816 0.000000 6 N 2.560281 5.325541 8.705769 3.118504 4.790247 7 N 5.927957 4.716943 6.528863 2.779975 1.349082 8 N 7.147256 4.924124 6.333654 4.780939 2.188533 9 N 9.349039 12.825965 15.767177 9.522791 11.046600 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665051 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370381 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383483 2.806027 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244773 9.960813 4.387880 5.635758 19 C 6.524279 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947526 3.769019 6.059553 4.199098 1.341949 22 C 1.711967 5.994781 10.134953 5.131824 5.853411 23 C 7.483952 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620263 11.117791 5.178964 6.584041 25 C 7.067919 5.335865 6.576416 4.017952 2.086814 26 C 4.704571 8.709301 12.421249 6.546681 7.714040 27 C 4.969550 8.043544 11.056058 4.891158 6.654306 28 C 6.078417 9.981975 13.523433 7.465406 8.727595 29 C 6.287438 9.404821 12.275960 6.059384 7.803144 30 C 6.763993 10.300035 13.462800 7.260771 8.772189 31 C 8.189153 11.689400 14.721557 8.484711 10.007327 32 H 2.771178 2.347685 6.058262 3.301317 4.101747 33 H 3.279887 3.887673 7.436093 2.584892 2.072613 34 H 3.390626 2.298056 6.352006 3.351413 2.058505 35 H 4.375477 4.965121 6.944570 2.514220 5.178661 36 H 4.786860 3.932787 5.450981 3.088257 5.164518 37 H 3.825537 4.624330 7.066260 3.836855 5.931793 38 H 5.200376 4.596735 6.392713 0.976322 2.441927 39 H 6.453552 4.490114 4.496863 2.319357 3.862090 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849643 3.386125 6.079311 4.871496 2.131499 43 H 2.447902 6.803963 11.093737 6.175780 6.676123 44 H 8.004256 6.338989 7.069734 4.613562 3.127905 45 H 4.436945 8.684143 12.658762 7.045636 7.964535 46 H 4.894650 7.421940 10.131590 3.959430 5.995341 47 H 6.780631 10.840860 14.517540 8.505533 9.636013 48 H 7.110597 9.882571 12.395964 6.213099 8.106517 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944230 2.253803 0.000000 9 N 7.605097 10.653115 12.650033 0.000000 10 C 3.219776 2.971847 4.484031 10.357994 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560738 2.423776 3.604928 10.391010 1.545683 13 C 4.661747 3.413566 4.376849 11.802352 1.533383 14 C 3.018270 5.374886 7.004330 10.083409 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634796 12.902589 2.575382 17 C 5.488475 3.707325 4.706403 12.196290 2.545599 18 C 1.375811 5.973000 7.738641 6.862019 4.427778 19 C 6.842751 5.211845 5.178304 14.200115 3.864622 20 C 6.823627 4.730794 5.240671 13.550680 3.840644 21 C 6.036063 2.196824 1.321908 12.239231 3.590379 22 C 2.313000 6.458715 7.928456 7.772942 4.804339 23 C 7.386168 5.372002 5.440595 14.472753 4.330026 24 C 2.450739 6.681798 8.582095 5.392648 5.533336 25 C 6.385370 1.323068 1.352047 11.694465 4.115735 26 C 3.739550 7.862299 9.654478 4.830679 6.822998 27 C 2.824420 6.477737 8.557740 4.833366 5.586915 28 C 4.872928 8.715726 10.576118 3.508789 7.918819 29 C 4.208938 7.485369 9.581620 3.511291 6.877996 30 C 5.066115 8.551867 10.547441 2.591305 7.948107 31 C 6.461059 9.681154 11.682601 1.162248 9.264824 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940046 2.725273 4.166196 9.409589 2.157530 34 H 4.034931 3.299853 3.917332 11.068470 2.192961 35 H 2.782157 5.277337 7.149380 9.292576 2.821640 36 H 4.055078 5.497627 6.954242 11.043921 2.762719 37 H 3.255058 6.380697 7.965403 10.132145 3.498323 38 H 3.769591 1.929056 4.057151 9.677405 1.932008 39 H 5.258209 3.564523 4.956435 11.492169 2.703829 40 H 7.575518 6.043430 5.725227 15.040093 4.727884 41 H 7.566500 5.313060 5.835534 13.962475 4.710960 42 H 6.385513 3.225927 2.150441 12.848331 3.997231 43 H 3.356522 7.315583 8.669445 7.745192 5.823517 44 H 7.091489 2.102306 2.148093 11.856024 4.950860 45 H 4.102940 8.278281 9.914107 5.632488 7.118243 46 H 2.440837 5.731364 7.891545 5.654987 4.800042 47 H 5.840503 9.667135 11.452918 3.488472 8.900258 48 H 4.838904 7.619949 9.775738 3.493138 7.203188 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805316 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086686 2.796763 5.183716 6.521458 24 C 4.933953 5.543757 7.031996 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140367 26 C 6.164376 6.685257 8.328176 6.595620 4.727016 27 C 5.209636 5.785368 7.039581 5.365049 4.114399 28 C 7.353955 7.809125 9.428932 7.668570 5.973146 29 C 6.571072 7.051342 8.307925 6.635100 5.499452 30 C 7.534306 7.974351 9.425680 7.691133 6.301630 31 C 8.908447 9.295364 10.723864 8.996560 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735698 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934117 40 H 5.150161 5.083099 3.426089 5.633026 6.461773 41 H 5.619023 5.714860 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979278 45 H 6.352385 6.867394 8.598834 6.902587 4.858213 46 H 4.552321 5.179619 6.189222 4.603449 3.702330 47 H 8.295289 8.715229 10.415139 8.644089 6.871675 48 H 7.033790 7.480646 8.555448 6.964820 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288953 6.806559 4.478979 4.968645 22 C 6.648110 7.285492 1.372740 7.999752 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903837 7.786317 1.469629 9.254917 9.154904 25 C 4.861517 4.328650 7.237745 5.529105 5.053338 26 C 9.117620 9.145219 2.510049 10.482707 10.510231 27 C 8.097918 7.561344 2.478922 9.399755 8.933401 28 C 10.310571 10.136680 3.778513 11.668277 11.514813 29 C 9.417330 8.728033 3.758380 10.702003 10.089640 30 C 10.450989 9.955824 4.270742 11.773991 11.330045 31 C 11.795445 11.172363 5.699779 13.103940 12.536800 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602843 5.466096 5.744433 34 H 2.891722 4.130450 4.755225 4.170794 5.125249 35 H 4.566251 3.837881 4.079913 5.586694 4.992768 36 H 3.377547 2.988433 5.339510 4.157674 3.834868 37 H 4.549278 4.619436 4.296259 5.509135 5.565855 38 H 4.019690 2.911168 4.912677 5.076485 4.230150 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777230 7.078290 4.330018 5.335733 43 H 7.566085 8.324838 2.218450 8.906871 9.576066 44 H 5.749553 4.879502 7.945255 6.311827 5.509611 45 H 9.243671 9.539401 2.743478 10.610964 10.878281 46 H 7.330830 6.597812 2.663345 8.588032 7.958778 47 H 11.244278 11.168494 4.655468 12.610665 12.545279 48 H 9.755258 8.808434 4.626447 10.985235 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794533 2.538645 9.791054 0.000000 25 C 2.086570 7.652998 5.590020 7.924480 0.000000 26 C 8.852617 3.030026 11.093489 1.402127 9.055835 27 C 7.936045 3.772588 9.744816 1.401826 7.709449 28 C 9.883981 4.412454 12.195320 2.423649 9.872897 29 C 9.069331 4.954925 10.977509 2.423791 8.649468 30 C 9.987135 5.218168 12.148552 2.801346 9.692493 31 C 11.210924 6.623674 13.417955 4.230402 10.765318 32 H 4.929358 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810973 6.127739 4.619754 3.868348 34 H 2.646651 4.575541 5.115135 6.014861 4.133100 35 H 6.382245 4.856901 5.738622 4.878540 6.504968 36 H 6.127435 5.779511 4.325406 6.384903 6.556327 37 H 6.989405 4.637623 5.936477 5.353095 7.577072 38 H 3.679610 5.651650 5.129466 5.596204 3.147046 39 H 4.684177 7.266563 3.374083 7.406546 4.284264 40 H 4.983931 8.500548 2.161516 9.970624 6.271238 41 H 5.760232 9.423687 2.143443 9.829093 5.527623 42 H 1.081255 6.924631 5.119671 8.182864 3.146343 43 H 7.595601 1.080581 9.809717 2.947931 8.457571 44 H 3.131922 8.474922 6.178975 8.491059 1.081304 45 H 9.020315 2.734646 11.339595 2.163448 9.450592 46 H 7.315629 4.032621 8.835653 2.144818 6.981976 47 H 10.746620 5.075064 13.187783 3.407519 10.795549 48 H 9.384243 5.896529 11.128785 3.407726 8.735363 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709763 4.911569 6.804963 6.148358 6.998988 34 H 7.048167 6.464160 8.264029 7.770552 8.588509 35 H 6.211561 4.667530 7.149910 5.852172 7.001061 36 H 7.676294 6.349141 8.732416 7.586817 8.698700 37 H 6.506703 5.546899 7.603074 6.796101 7.734589 38 H 6.924811 5.236894 7.774026 6.310389 7.511399 39 H 8.794844 7.002198 9.678299 8.076354 9.363718 40 H 11.139581 10.224114 12.374200 11.553804 12.569801 41 H 11.209323 9.477708 12.141180 10.556062 11.849048 42 H 9.172730 8.486680 10.285276 9.676596 10.519781 43 H 2.924133 4.318467 4.259327 5.319254 5.300018 44 H 9.621302 8.125504 10.326246 8.943073 10.019318 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314889 3.267284 0.000000 34 H 9.949094 2.606438 1.780764 0.000000 35 H 8.242557 3.058884 4.237518 4.730085 0.000000 36 H 9.976726 2.501385 4.709216 4.529977 1.776824 37 H 9.043370 2.479274 4.850793 4.872645 1.774743 38 H 8.676866 4.031684 2.579979 3.457966 3.467100 39 H 10.511519 4.295908 4.523060 4.587542 3.519186 40 H 13.926519 4.492676 6.144101 4.649957 6.461709 41 H 12.992838 5.783569 6.598873 6.127113 5.550930 42 H 11.790330 4.886868 3.595790 2.547121 6.814287 43 H 6.634987 5.148145 4.651365 5.356389 5.914035 44 H 10.994499 6.956057 4.761087 5.185180 7.101982 45 H 4.581163 6.839935 5.913877 7.067260 6.678372 46 H 4.599323 5.561074 4.424029 5.957824 3.807808 47 H 2.672071 8.952575 7.694225 9.104393 8.170291 48 H 2.674057 8.040049 6.640334 8.296643 6.069016 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126646 4.676647 2.427348 0.000000 40 H 4.968827 6.162081 6.053184 4.949699 0.000000 41 H 4.497182 6.266448 4.782463 2.502806 4.297323 42 H 6.391014 7.161938 4.508362 5.347403 4.613578 43 H 6.816735 5.600448 6.645076 8.327411 9.339359 44 H 7.239611 8.323978 3.672052 4.670917 7.088257 45 H 7.989390 6.720073 7.451815 9.301076 11.178760 46 H 5.514441 4.931963 4.326753 5.982565 9.464907 47 H 9.719779 8.518033 8.804429 10.736526 13.278710 48 H 7.830853 7.208504 6.397974 8.050642 11.895036 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468837 7.588593 0.000000 44 H 5.794837 4.163030 9.281447 0.000000 45 H 11.648705 9.217487 2.264308 10.098748 0.000000 46 H 8.457016 7.930505 4.785620 7.373372 4.294283 47 H 13.193129 11.100797 4.711443 11.255831 2.455788 48 H 10.499108 10.081552 6.340757 8.909059 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979241106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1450 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3453 3176. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001300 -0.000001044 2 9 0.000000172 -0.000001149 -0.000000386 3 9 -0.000000082 0.000000357 -0.000000145 4 8 -0.000000152 0.000000718 0.000000264 5 7 -0.000000106 -0.000000386 0.000001142 6 7 -0.000000084 -0.000000076 -0.000000704 7 7 -0.000000222 0.000000030 0.000001784 8 7 -0.000000290 -0.000000478 0.000002342 9 7 -0.000000202 0.000001378 0.000000093 10 6 -0.000000037 -0.000000022 0.000000046 11 6 0.000000162 -0.000000212 -0.000000707 12 6 -0.000000021 -0.000000604 0.000000575 13 6 -0.000000066 0.000000046 0.000000061 14 6 0.000000067 0.000000481 -0.000001234 15 6 -0.000000027 -0.000000501 -0.000000687 16 6 0.000000162 -0.000000462 -0.000000277 17 6 -0.000000018 0.000000752 0.000000210 18 6 0.000000281 -0.000000416 -0.000000485 19 6 0.000000079 -0.000000412 -0.000000230 20 6 -0.000000086 0.000000870 0.000000031 21 6 0.000000038 -0.000001085 0.000001710 22 6 0.000000134 -0.000001204 -0.000000730 23 6 -0.000000016 0.000000245 0.000000001 24 6 0.000000025 -0.000000040 -0.000000556 25 6 -0.000000102 -0.000000079 0.000002131 26 6 0.000000166 -0.000000402 -0.000000550 27 6 -0.000000016 0.000000684 -0.000000246 28 6 0.000000120 0.000000031 -0.000000577 29 6 -0.000000011 0.000001066 -0.000000084 30 6 -0.000000112 0.000000664 -0.000000134 31 6 -0.000000087 0.000001090 -0.000000059 32 1 0.000000178 -0.000000653 -0.000000984 33 1 -0.000000035 -0.000000656 0.000000624 34 1 0.000000114 -0.000001151 0.000000353 35 1 0.000000014 0.000000894 -0.000001092 36 1 0.000000074 0.000000630 -0.000001307 37 1 0.000000166 0.000000298 -0.000001830 38 1 -0.000000102 0.000000623 0.000000754 39 1 -0.000000177 0.000001201 0.000000231 40 1 0.000000134 -0.000000868 -0.000000376 41 1 -0.000000177 0.000001390 0.000000171 42 1 -0.000000018 -0.000001457 0.000001500 43 1 0.000000273 -0.000001573 -0.000000868 44 1 -0.000000344 0.000000480 0.000002641 45 1 0.000000172 -0.000000982 -0.000000760 46 1 -0.000000132 0.000000939 -0.000000193 47 1 0.000000060 -0.000000303 -0.000000529 48 1 -0.000000184 0.000001604 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002641 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000038 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 102 DE= -3.50D-11 DEPred=-3.06D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00135 0.00255 0.00290 0.00364 0.00555 Eigenvalues --- 0.00600 0.00968 0.01220 0.01485 0.01509 Eigenvalues --- 0.01805 0.01912 0.02018 0.02068 0.02075 Eigenvalues --- 0.02136 0.02144 0.02173 0.02175 0.02185 Eigenvalues --- 0.02200 0.02209 0.02213 0.02239 0.02249 Eigenvalues --- 0.02264 0.02277 0.02280 0.02306 0.02462 Eigenvalues --- 0.02500 0.02518 0.02703 0.02897 0.03925 Eigenvalues --- 0.04873 0.04946 0.05418 0.05558 0.05632 Eigenvalues --- 0.05711 0.05885 0.06073 0.06564 0.06600 Eigenvalues --- 0.06996 0.08246 0.08386 0.09342 0.12514 Eigenvalues --- 0.14666 0.14950 0.15401 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16017 Eigenvalues --- 0.16081 0.16097 0.16210 0.17071 0.17155 Eigenvalues --- 0.17790 0.19068 0.20706 0.22068 0.22332 Eigenvalues --- 0.22719 0.23181 0.23282 0.23920 0.24175 Eigenvalues --- 0.24425 0.24718 0.24947 0.25033 0.25156 Eigenvalues --- 0.25330 0.25749 0.25889 0.26794 0.27179 Eigenvalues --- 0.28235 0.28862 0.29728 0.30900 0.31609 Eigenvalues --- 0.32326 0.33159 0.33771 0.34457 0.34510 Eigenvalues --- 0.34526 0.34587 0.34784 0.35271 0.35388 Eigenvalues --- 0.35405 0.35462 0.35471 0.35543 0.35561 Eigenvalues --- 0.35632 0.35649 0.35845 0.35980 0.36084 Eigenvalues --- 0.36254 0.41448 0.42340 0.42487 0.42901 Eigenvalues --- 0.43077 0.44953 0.45089 0.45710 0.46424 Eigenvalues --- 0.46765 0.47038 0.47616 0.47736 0.47779 Eigenvalues --- 0.48916 0.49377 0.49761 0.50665 0.52470 Eigenvalues --- 0.53716 0.54484 0.55961 0.57038 0.61401 Eigenvalues --- 0.64331 0.68054 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.34637044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35007589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87441 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 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-0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000022 0.000004 NO Predicted change in Energy=-5.725817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721247 2.571827 2 9 0 -3.563304 -1.081498 1.750261 3 9 0 -7.003145 -1.086620 -1.416457 4 8 0 -0.861108 0.263008 -1.266420 5 7 0 -2.108790 2.032591 0.713261 6 7 0 1.543379 -1.030781 0.240103 7 7 0 -1.804675 2.730434 -0.400539 8 7 0 -3.487971 3.731866 0.714484 9 7 0 8.626439 0.976618 -1.667281 10 6 0 -1.548771 -0.219160 -0.143082 11 6 0 -0.888390 -1.573940 0.260464 12 6 0 -1.411875 0.799746 1.011140 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801921 -2.522867 -0.935989 15 6 0 0.473207 -1.397041 0.874668 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506023 -0.265237 -1.770078 18 6 0 2.642917 -0.977244 1.065335 19 6 0 -5.298925 -1.091088 0.190670 20 6 0 -4.839355 -0.472347 -2.107389 21 6 0 -3.115108 2.640407 1.360341 22 6 0 2.394474 -1.319062 2.371417 23 6 0 -5.715841 -0.882092 -1.115284 24 6 0 3.936045 -0.568145 0.499413 25 6 0 -2.661447 3.737619 -0.355496 26 6 0 5.118851 -0.609096 1.251245 27 6 0 3.995097 -0.122673 -0.828436 28 6 0 6.325101 -0.212511 0.699449 29 6 0 5.196975 0.275536 -1.390831 30 6 0 6.371534 0.234052 -0.628599 31 6 0 7.614820 0.643491 -1.202015 32 1 0 -1.536543 -2.017184 1.023385 33 1 0 -0.351217 1.024856 1.150450 34 1 0 -1.821698 0.405582 1.941213 35 1 0 -0.139623 -2.106772 -1.696424 36 1 0 -1.790439 -2.680095 -1.375159 37 1 0 -0.406720 -3.491410 -0.618857 38 1 0 -1.041922 1.220485 -1.327641 39 1 0 -2.795738 0.047117 -2.527377 40 1 0 -5.987950 -1.412731 0.962342 41 1 0 -5.199574 -0.321599 -3.118697 42 1 0 -3.531532 2.262185 2.283732 43 1 0 3.077079 -1.351388 3.208473 44 1 0 -2.680760 4.500099 -1.121962 45 1 0 5.103990 -0.961259 2.277578 46 1 0 3.079643 -0.093499 -1.408867 47 1 0 7.235642 -0.248760 1.287980 48 1 0 5.233702 0.620663 -2.418706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267309 6.290360 0.000000 5 N 5.067110 3.590060 6.182224 2.933815 0.000000 6 N 2.560281 5.325539 8.705767 3.118503 4.790247 7 N 5.927958 4.716942 6.528865 2.779974 1.349082 8 N 7.147259 4.924122 6.333653 4.780938 2.188533 9 N 9.349038 12.825961 15.767174 9.522787 11.046592 10 C 3.857080 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834249 12 C 3.665053 2.951953 6.380745 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905472 14 C 3.915700 4.113237 6.383481 2.806028 5.017981 15 C 1.748712 4.142422 7.825692 3.020003 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614187 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387880 5.635759 19 C 6.524279 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656906 21 C 5.947529 3.769017 6.059552 4.199096 1.341949 22 C 1.711967 5.994781 10.134953 5.131824 5.853414 23 C 7.483952 3.589502 1.337793 4.990244 4.984955 24 C 3.977823 7.620262 11.117790 5.178963 6.584040 25 C 7.067920 5.335863 6.576417 4.017950 2.086813 26 C 4.704571 8.709306 12.421250 6.546687 7.714061 27 C 4.969549 8.043535 11.056053 4.891146 6.654279 28 C 6.078417 9.981979 13.523434 7.465410 8.727610 29 C 6.287437 9.404813 12.275954 6.059373 7.803118 30 C 6.763992 10.300032 13.462798 7.260768 8.772184 31 C 8.189152 11.689396 14.721555 8.484708 10.007321 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279890 3.887673 7.436093 2.584891 2.072613 34 H 3.390627 2.298056 6.352008 3.351413 2.058505 35 H 4.375477 4.965120 6.944568 2.514220 5.178661 36 H 4.786860 3.932787 5.450979 3.088258 5.164518 37 H 3.825536 4.624329 7.066258 3.836856 5.931793 38 H 5.200377 4.596735 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319357 3.862090 40 H 6.927122 2.570883 2.606847 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753419 5.457019 42 H 5.849645 3.386121 6.079308 4.871494 2.131499 43 H 2.447902 6.803963 11.093737 6.175780 6.676124 44 H 8.004258 6.338988 7.069735 4.613560 3.127904 45 H 4.436945 8.684153 12.658765 7.045647 7.964573 46 H 4.894648 7.421925 10.131582 3.959407 5.995291 47 H 6.780632 10.840867 14.517543 8.505541 9.636041 48 H 7.110596 9.882558 12.395957 6.213082 8.106476 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944230 2.253803 0.000000 9 N 7.605097 10.653105 12.650025 0.000000 10 C 3.219776 2.971847 4.484029 10.357991 0.000000 11 C 2.491774 4.450184 5.925836 10.037605 1.560251 12 C 3.560738 2.423775 3.604928 10.391005 1.545683 13 C 4.661745 3.413566 4.376846 11.802348 1.533383 14 C 3.018269 5.374886 7.004328 10.083410 2.548246 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512579 4.289724 4.634794 12.902585 2.575382 17 C 5.488474 3.707326 4.706400 12.196286 2.545598 18 C 1.375811 5.973001 7.738643 6.862019 4.427778 19 C 6.842749 5.211847 5.178303 14.200112 3.864622 20 C 6.823626 4.730796 5.240669 13.550676 3.840644 21 C 6.036062 2.196824 1.321908 12.239224 3.590377 22 C 2.313000 6.458717 7.928459 7.772941 4.804340 23 C 7.386167 5.372004 5.440594 14.472750 4.330026 24 C 2.450739 6.681796 8.582095 5.392648 5.533335 25 C 6.385368 1.323068 1.352047 11.694455 4.115733 26 C 3.739549 7.862319 9.654504 4.830679 6.823004 27 C 2.824422 6.477706 8.557709 4.833366 5.586904 28 C 4.872928 8.715742 10.576139 3.508789 7.918823 29 C 4.208940 7.485340 9.581590 3.511291 6.877987 30 C 5.066115 8.551861 10.547436 2.591305 7.948104 31 C 6.461059 9.681146 11.682594 1.162248 9.264821 32 H 3.327528 4.963802 6.079067 10.931091 2.143288 33 H 2.940046 2.725271 4.166196 9.409583 2.157530 34 H 4.034930 3.299853 3.917332 11.068464 2.192961 35 H 2.782156 5.277336 7.149378 9.292578 2.821640 36 H 4.055077 5.497627 6.954240 11.043923 2.762719 37 H 3.255057 6.380696 7.965401 10.132149 3.498323 38 H 3.769590 1.929056 4.057150 9.677399 1.932008 39 H 5.258208 3.564525 4.956433 11.492166 2.703829 40 H 7.575516 6.043431 5.725226 15.040090 4.727884 41 H 7.566498 5.313062 5.835532 13.962472 4.710959 42 H 6.385512 3.225927 2.150442 12.848325 3.997229 43 H 3.356523 7.315583 8.669448 7.745191 5.823517 44 H 7.091488 2.102306 2.148093 11.856013 4.950859 45 H 4.102936 8.278319 9.914155 5.632489 7.118254 46 H 2.440841 5.731307 7.891488 5.654987 4.800023 47 H 5.840502 9.667163 11.452955 3.488471 8.900266 48 H 4.838906 7.619901 9.775687 3.493137 7.203174 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394661 3.834277 4.483823 17 C 3.561995 3.640716 1.396149 3.620050 4.910187 18 C 3.670693 4.427411 5.898385 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852051 5.820565 20 C 4.736071 4.805316 2.440510 4.677359 6.162065 21 C 4.891699 2.531991 3.598993 6.106010 5.423363 22 C 3.911302 4.563770 6.183127 4.754474 2.436720 23 C 5.067112 5.086686 2.796763 5.183714 6.521457 24 C 4.933953 5.543757 7.031995 5.322560 3.580382 25 C 5.633453 3.472783 4.210949 6.556561 6.140366 26 C 6.164374 6.685273 8.328180 6.595609 4.727015 27 C 5.209638 5.785348 7.039573 5.365061 4.114400 28 C 7.353954 7.809136 9.428935 7.668562 5.973146 29 C 6.571073 7.051324 8.307917 6.635111 5.499453 30 C 7.534305 7.974347 9.425678 7.691134 6.301630 31 C 8.908446 9.295359 10.723861 8.996562 7.712264 32 H 1.094813 2.819713 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544627 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150159 5.083100 3.426089 5.633024 6.461772 41 H 5.619021 5.714861 3.426162 5.380442 7.020256 42 H 5.078944 2.872484 3.903503 6.380760 5.604760 43 H 4.946234 5.441172 7.184538 5.796169 3.496981 44 H 6.482101 4.455649 5.010261 7.272322 6.979277 45 H 6.352381 6.867423 8.598842 6.902566 4.858211 46 H 4.552324 5.179580 6.189208 4.603475 3.702332 47 H 8.295287 8.715249 10.415146 8.644074 6.871674 48 H 7.033793 7.480616 8.555436 6.964839 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720221 4.288951 6.806561 4.478978 4.968643 22 C 6.648110 7.285492 1.372740 7.999752 8.550142 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903836 7.786316 1.469629 9.254916 9.154903 25 C 4.861516 4.328649 7.237746 5.529104 5.053338 26 C 9.117624 9.145222 2.510049 10.482710 10.510233 27 C 8.097910 7.561337 2.478921 9.399748 8.933395 28 C 10.310574 10.136682 3.778513 11.668279 11.514814 29 C 9.417323 8.728026 3.758380 10.701997 10.089634 30 C 10.450986 9.955821 4.270741 11.773989 11.330042 31 C 11.795442 11.172360 5.699778 13.103937 12.536797 32 H 2.737324 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891723 4.130451 4.755225 4.170795 5.125250 35 H 4.566250 3.837880 4.079911 5.586693 4.992767 36 H 3.377546 2.988432 5.339509 4.157672 3.834867 37 H 4.549277 4.619435 4.296257 5.509133 5.565853 38 H 4.019691 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644274 4.777226 7.078292 4.330015 5.335730 43 H 7.566085 8.324838 2.218450 8.906871 9.576066 44 H 5.749552 4.879502 7.945256 6.311827 5.509611 45 H 9.243679 9.539407 2.743478 10.610970 10.878285 46 H 7.330816 6.597799 2.663345 8.588021 7.958768 47 H 11.244284 11.168498 4.655468 12.610670 12.545282 48 H 9.755246 8.808424 4.626447 10.985225 10.136966 21 22 23 24 25 21 C 0.000000 22 C 6.859677 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794534 2.538645 9.791052 0.000000 25 C 2.086570 7.653000 5.590020 7.924479 0.000000 26 C 8.852641 3.030028 11.093491 1.402127 9.055859 27 C 7.936018 3.772586 9.744810 1.401826 7.709417 28 C 9.884000 4.412455 12.195321 2.423649 9.872916 29 C 9.069305 4.954924 10.977503 2.423791 8.649436 30 C 9.987131 5.218167 12.148550 2.801345 9.692487 31 C 11.210918 6.623673 13.417952 4.230402 10.765309 32 H 4.929357 4.213961 4.829996 5.685375 6.023659 33 H 3.208294 3.810976 6.127739 4.619753 3.868348 34 H 2.646651 4.575542 5.115137 6.014860 4.133100 35 H 6.382243 4.856899 5.738620 4.878539 6.504966 36 H 6.127433 5.779511 4.325405 6.384902 6.556326 37 H 6.989403 4.637621 5.936475 5.353094 7.577071 38 H 3.679609 5.651651 5.129468 5.596203 3.147044 39 H 4.684175 7.266563 3.374083 7.406545 4.284262 40 H 4.983930 8.500548 2.161516 9.970623 6.271238 41 H 5.760231 9.423686 2.143443 9.829092 5.527623 42 H 1.081255 6.924635 5.119667 8.182864 3.146343 43 H 7.595604 1.080581 9.809717 2.947931 8.457573 44 H 3.131922 8.474924 6.178975 8.491058 1.081304 45 H 9.020360 2.734649 11.339599 2.163448 9.450637 46 H 7.315578 4.032618 8.835644 2.144818 6.981917 47 H 10.746653 5.075066 13.187786 3.407519 10.795583 48 H 9.384199 5.896527 11.128777 3.407726 8.735310 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806534 6.133307 8.072622 7.511676 8.386584 33 H 5.709782 4.911544 6.804976 6.148336 6.998984 34 H 7.048181 6.464142 8.264040 7.770535 8.588505 35 H 6.211549 4.667544 7.149901 5.852184 7.001062 36 H 7.676283 6.349153 8.732408 7.586828 8.698701 37 H 6.506685 5.546919 7.603060 6.796118 7.734590 38 H 6.924822 5.236874 7.774034 6.310370 7.511394 39 H 8.794846 7.002191 9.678301 8.076347 9.363716 40 H 11.139584 10.224108 12.374202 11.553797 12.569799 41 H 11.209324 9.477703 12.141181 10.556056 11.849045 42 H 9.172754 8.486654 10.285295 9.676571 10.519777 43 H 2.924136 4.318464 4.259329 5.319251 5.300016 44 H 9.621326 8.125470 10.326266 8.943039 10.019311 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314883 3.267285 0.000000 34 H 9.949089 2.606438 1.780764 0.000000 35 H 8.242559 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501384 4.709216 4.529978 1.776824 37 H 9.043372 2.479274 4.850792 4.872645 1.774743 38 H 8.676860 4.031684 2.579977 3.457966 3.467100 39 H 10.511516 4.295907 4.523060 4.587543 3.519185 40 H 13.926516 4.492673 6.144101 4.649958 6.461707 41 H 12.992835 5.783567 6.598873 6.127114 5.550928 42 H 11.790325 4.886865 3.595791 2.547121 6.814285 43 H 6.634985 5.148146 4.651366 5.356390 5.914034 44 H 10.994490 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839931 5.913912 7.067288 6.678351 46 H 4.599323 5.561078 4.423983 5.957790 3.807838 47 H 2.672070 8.952574 7.694248 9.104411 8.170276 48 H 2.674057 8.040053 6.640299 8.296616 6.069038 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126646 4.676647 2.427350 0.000000 40 H 4.968825 6.162080 6.053185 4.949699 0.000000 41 H 4.497180 6.266446 4.782465 2.502806 4.297323 42 H 6.391011 7.161936 4.508361 5.347400 4.613575 43 H 6.816735 5.600447 6.645076 8.327411 9.339359 44 H 7.239610 8.323976 3.672051 4.670916 7.088257 45 H 7.989370 6.720039 7.451836 9.301082 11.178766 46 H 5.514464 4.932002 4.326714 5.982553 9.464896 47 H 9.719765 8.518011 8.804444 10.736530 13.278715 48 H 7.830871 7.208534 6.397943 8.050632 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468836 7.588597 0.000000 44 H 5.794837 4.163030 9.281448 0.000000 45 H 11.648707 9.217531 2.264317 10.098794 0.000000 46 H 8.457008 7.930458 4.785616 7.373310 4.294283 47 H 13.193131 11.100830 4.711446 11.255866 2.455789 48 H 10.499100 10.081511 6.340753 8.909001 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982117552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3240 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1425 432. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 -0.000001412 -0.000000927 2 9 0.000000135 -0.000001168 -0.000000264 3 9 -0.000000066 0.000000355 -0.000000131 4 8 -0.000000053 0.000000545 0.000000200 5 7 -0.000000186 -0.000000533 0.000001471 6 7 0.000000145 -0.000000036 -0.000000491 7 7 -0.000000210 0.000000181 0.000001529 8 7 -0.000000052 -0.000000735 0.000002228 9 7 -0.000000197 0.000001372 0.000000093 10 6 0.000000030 -0.000000082 0.000000079 11 6 0.000000084 -0.000000135 -0.000000790 12 6 0.000000061 -0.000000689 0.000000495 13 6 0.000000009 0.000000109 -0.000000200 14 6 0.000000087 0.000000420 -0.000001309 15 6 0.000000300 -0.000000428 -0.000000706 16 6 0.000000066 -0.000000514 -0.000000070 17 6 -0.000000115 0.000000774 0.000000089 18 6 -0.000000012 -0.000000444 -0.000000740 19 6 -0.000000041 -0.000000422 -0.000000271 20 6 -0.000000158 0.000000841 0.000000112 21 6 -0.000000073 -0.000000913 0.000001636 22 6 0.000000257 -0.000001133 -0.000000831 23 6 0.000000123 0.000000313 -0.000000122 24 6 0.000000123 -0.000000073 -0.000000442 25 6 -0.000000298 0.000000186 0.000002270 26 6 0.000000104 -0.000000354 -0.000000644 27 6 -0.000000080 0.000000665 -0.000000267 28 6 -0.000000101 -0.000000066 -0.000000364 29 6 -0.000000103 0.000001013 -0.000000078 30 6 -0.000000019 0.000000719 -0.000000247 31 6 -0.000000079 0.000001106 -0.000000083 32 1 0.000000202 -0.000000668 -0.000000919 33 1 0.000000048 -0.000000638 0.000000647 34 1 0.000000043 -0.000001188 0.000000407 35 1 0.000000007 0.000000913 -0.000001069 36 1 0.000000057 0.000000636 -0.000001301 37 1 0.000000152 0.000000300 -0.000001825 38 1 -0.000000179 0.000000700 0.000000809 39 1 -0.000000149 0.000001204 0.000000254 40 1 0.000000149 -0.000000880 -0.000000336 41 1 -0.000000160 0.000001388 0.000000202 42 1 -0.000000004 -0.000001406 0.000001479 43 1 0.000000275 -0.000001567 -0.000000862 44 1 -0.000000334 0.000000442 0.000002665 45 1 0.000000185 -0.000000937 -0.000000755 46 1 -0.000000048 0.000000922 -0.000000186 47 1 0.000000103 -0.000000281 -0.000000481 48 1 -0.000000191 0.000001598 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000042 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 DE= 4.18D-11 DEPred=-5.73D-12 R=-7.31D+00 Trust test=-7.31D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00126 0.00206 0.00291 0.00360 0.00559 Eigenvalues --- 0.00621 0.00966 0.01218 0.01478 0.01518 Eigenvalues --- 0.01806 0.01912 0.02013 0.02068 0.02075 Eigenvalues --- 0.02136 0.02144 0.02174 0.02175 0.02185 Eigenvalues --- 0.02201 0.02208 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02283 0.02310 0.02462 Eigenvalues --- 0.02501 0.02520 0.02708 0.02898 0.03926 Eigenvalues --- 0.04892 0.04966 0.05413 0.05561 0.05635 Eigenvalues --- 0.05712 0.05884 0.06095 0.06564 0.06626 Eigenvalues --- 0.06994 0.08306 0.08392 0.09341 0.12563 Eigenvalues --- 0.14848 0.15077 0.15399 0.15988 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16017 Eigenvalues --- 0.16079 0.16095 0.16211 0.17083 0.17151 Eigenvalues --- 0.17925 0.19073 0.20634 0.22071 0.22322 Eigenvalues --- 0.22739 0.23208 0.23305 0.23978 0.24187 Eigenvalues --- 0.24488 0.24733 0.24960 0.25035 0.25144 Eigenvalues --- 0.25340 0.25742 0.25892 0.26845 0.27219 Eigenvalues --- 0.28281 0.28866 0.29713 0.30931 0.31637 Eigenvalues --- 0.32344 0.33181 0.33654 0.34456 0.34506 Eigenvalues --- 0.34524 0.34593 0.34787 0.35284 0.35403 Eigenvalues --- 0.35425 0.35475 0.35503 0.35547 0.35571 Eigenvalues --- 0.35633 0.35677 0.35856 0.36016 0.36097 Eigenvalues --- 0.36239 0.41406 0.42350 0.42530 0.43042 Eigenvalues --- 0.43078 0.44972 0.45304 0.45720 0.46427 Eigenvalues --- 0.46777 0.46979 0.47672 0.47724 0.47869 Eigenvalues --- 0.48941 0.49428 0.49808 0.50636 0.52639 Eigenvalues --- 0.53735 0.54686 0.56098 0.57036 0.61245 Eigenvalues --- 0.64322 0.68272 1.26819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.30110882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25629851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 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-0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.705592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721246 2.571818 2 9 0 -3.563307 -1.081515 1.750252 3 9 0 -7.003143 -1.086614 -1.416470 4 8 0 -0.861109 0.263026 -1.266413 5 7 0 -2.108799 2.032587 0.713284 6 7 0 1.543383 -1.030779 0.240096 7 7 0 -1.804687 2.730441 -0.400510 8 7 0 -3.487985 3.731858 0.714524 9 7 0 8.626452 0.976582 -1.667291 10 6 0 -1.548773 -0.219154 -0.143081 11 6 0 -0.888387 -1.573937 0.260453 12 6 0 -1.411880 0.799741 1.011151 13 6 0 -3.027571 -0.455750 -0.472383 14 6 0 -0.801917 -2.522853 -0.936008 15 6 0 0.473210 -1.397040 0.874659 16 6 0 -3.961896 -0.872442 0.475502 17 6 0 -3.506022 -0.265220 -1.770079 18 6 0 2.642919 -0.977240 1.065330 19 6 0 -5.298925 -1.091094 0.190659 20 6 0 -4.839354 -0.472330 -2.107393 21 6 0 -3.115118 2.640394 1.360370 22 6 0 2.394473 -1.319059 2.371412 23 6 0 -5.715840 -0.882086 -1.115293 24 6 0 3.936048 -0.568144 0.499409 25 6 0 -2.661462 3.737624 -0.355456 26 6 0 5.118839 -0.609013 1.251270 27 6 0 3.995118 -0.122761 -0.828469 28 6 0 6.325091 -0.212438 0.699472 29 6 0 5.196998 0.275438 -1.390866 30 6 0 6.371542 0.234035 -0.628607 31 6 0 7.614831 0.643463 -1.202024 32 1 0 -1.536539 -2.017189 1.023370 33 1 0 -0.351223 1.024853 1.150464 34 1 0 -1.821703 0.405568 1.941220 35 1 0 -0.139621 -2.106749 -1.696441 36 1 0 -1.790434 -2.680079 -1.375179 37 1 0 -0.406713 -3.491397 -0.618886 38 1 0 -1.041929 1.220502 -1.327627 39 1 0 -2.795737 0.047142 -2.527375 40 1 0 -5.987951 -1.412746 0.962327 41 1 0 -5.199572 -0.321572 -3.118701 42 1 0 -3.531540 2.262162 2.283759 43 1 0 3.077077 -1.351391 3.208468 44 1 0 -2.680778 4.500111 -1.121914 45 1 0 5.103965 -0.961097 2.277630 46 1 0 3.079675 -0.093648 -1.408921 47 1 0 7.235620 -0.248621 1.288026 48 1 0 5.233739 0.620494 -2.418764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608798 4.267310 6.290360 0.000000 5 N 5.067099 3.590060 6.182222 2.933816 0.000000 6 N 2.560281 5.325544 8.705770 3.118506 4.790255 7 N 5.927949 4.716941 6.528861 2.779976 1.349082 8 N 7.147247 4.924120 6.333651 4.780939 2.188533 9 N 9.349040 12.825973 15.767179 9.522798 11.046624 10 C 3.857075 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359229 2.388827 3.834250 12 C 3.665043 2.951954 6.380744 2.403894 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905472 14 C 3.915704 4.113238 6.383482 2.806028 5.017981 15 C 1.748712 4.142425 7.825694 3.020002 4.295946 16 C 5.219831 1.351878 3.588121 3.733421 3.453940 17 C 6.246782 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244776 9.960813 4.387880 5.635762 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656905 21 C 5.947517 3.769016 6.059551 4.199098 1.341949 22 C 1.711967 5.994781 10.134953 5.131820 5.853407 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620268 11.117792 5.178966 6.584050 25 C 7.067910 5.335862 6.576413 4.017952 2.086813 26 C 4.704571 8.709299 12.421247 6.546675 7.714028 27 C 4.969551 8.043556 11.056062 4.891172 6.654347 28 C 6.078417 9.981975 13.523432 7.465402 8.727589 29 C 6.287439 9.404833 12.275964 6.059398 7.803185 30 C 6.763994 10.300041 13.462802 7.260776 8.772208 31 C 8.189154 11.689407 14.721559 8.484717 10.007349 32 H 2.771179 2.347686 6.058263 3.301317 4.101746 33 H 3.279879 3.887674 7.436093 2.584890 2.072613 34 H 3.390617 2.298057 6.352008 3.351413 2.058505 35 H 4.375482 4.965121 6.944566 2.514220 5.178662 36 H 4.786864 3.932786 5.450979 3.088259 5.164519 37 H 3.825544 4.624330 7.066259 3.836856 5.931793 38 H 5.200371 4.596735 6.392711 0.976322 2.441927 39 H 6.453550 4.490114 4.496863 2.319357 3.862090 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595331 4.753419 5.457018 42 H 5.849632 3.386121 6.079311 4.871495 2.131499 43 H 2.447901 6.803963 11.093737 6.175776 6.676118 44 H 8.004248 6.338986 7.069731 4.613563 3.127905 45 H 4.436945 8.684136 12.658759 7.045624 7.964501 46 H 4.894651 7.421958 10.131597 3.959458 5.995406 47 H 6.780631 10.840857 14.517538 8.505525 9.635995 48 H 7.110598 9.882588 12.395971 6.213120 8.106577 6 7 8 9 10 6 N 0.000000 7 N 5.076093 0.000000 8 N 6.944238 2.253803 0.000000 9 N 7.605097 10.653142 12.650066 0.000000 10 C 3.219780 2.971848 4.484030 10.358002 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560745 2.423776 3.604928 10.391027 1.545683 13 C 4.661749 3.413565 4.376847 11.802357 1.533383 14 C 3.018267 5.374887 7.004329 10.083400 2.548246 15 C 1.296953 4.883746 6.482460 8.864026 2.551788 16 C 5.512583 4.289722 4.634792 12.902595 2.575382 17 C 5.488476 3.707324 4.706401 12.196293 2.545599 18 C 1.375811 5.973005 7.738646 6.862019 4.427779 19 C 6.842752 5.211843 5.178301 14.200120 3.864622 20 C 6.823628 4.730792 5.240669 13.550682 3.840644 21 C 6.036070 2.196824 1.321908 12.239259 3.590378 22 C 2.313000 6.458711 7.928452 7.772944 4.804336 23 C 7.386169 5.372000 5.440593 14.472757 4.330026 24 C 2.450739 6.681808 8.582107 5.392648 5.533339 25 C 6.385378 1.323068 1.352047 11.694497 4.115735 26 C 3.739552 7.862286 9.654464 4.830679 6.822994 27 C 2.824418 6.477782 8.557789 4.833366 5.586929 28 C 4.872929 8.715721 10.576112 3.508789 7.918817 29 C 4.208937 7.485416 9.581672 3.511291 6.878010 30 C 5.066115 8.551889 10.547466 2.591305 7.948113 31 C 6.461059 9.681179 11.682630 1.162248 9.264831 32 H 3.327528 4.963802 6.079068 10.931089 2.143289 33 H 2.940055 2.725273 4.166196 9.409608 2.157530 34 H 4.034936 3.299853 3.917331 11.068485 2.192961 35 H 2.782155 5.277338 7.149379 9.292568 2.821640 36 H 4.055076 5.497628 6.954241 11.043913 2.762719 37 H 3.255052 6.380697 7.965402 10.132130 3.498323 38 H 3.769597 1.929057 4.057151 9.677420 1.932007 39 H 5.258210 3.564523 4.956434 11.492172 2.703829 40 H 7.575519 6.043428 5.725223 15.040098 4.727884 41 H 7.566500 5.313058 5.835532 13.962476 4.710959 42 H 6.385519 3.225927 2.150441 12.848357 3.997230 43 H 3.356522 7.315579 8.669441 7.745195 5.823514 44 H 7.091498 2.102306 2.148093 11.856060 4.950860 45 H 4.102943 8.278247 9.914067 5.632488 7.118232 46 H 2.440833 5.731437 7.891620 5.654987 4.800066 47 H 5.840505 9.667116 11.452896 3.488472 8.900252 48 H 4.838901 7.620017 9.775814 3.493138 7.203208 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867301 2.484335 0.000000 16 C 3.159873 3.096078 1.394662 3.834277 4.483825 17 C 3.561996 3.640716 1.396149 3.620050 4.910187 18 C 3.670694 4.427413 5.898387 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852051 5.820567 20 C 4.736072 4.805316 2.440510 4.677359 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911301 4.563764 6.183125 4.754477 2.436720 23 C 5.067113 5.086686 2.796763 5.183715 6.521458 24 C 4.933953 5.543764 7.031999 5.322558 3.580381 25 C 5.633454 3.472783 4.210949 6.556563 6.140368 26 C 6.164378 6.685247 8.328173 6.595629 4.727018 27 C 5.209634 5.785399 7.039591 5.365030 4.114398 28 C 7.353957 7.809120 9.428930 7.668575 5.973147 29 C 6.571070 7.051372 8.307935 6.635082 5.499451 30 C 7.534305 7.974364 9.425685 7.691127 6.301629 31 C 8.908446 9.295379 10.723869 8.996552 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832220 4.230137 3.107019 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699069 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735697 3.771430 3.741288 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150161 5.083100 3.426089 5.633024 6.461774 41 H 5.619022 5.714860 3.426162 5.380442 7.020256 42 H 5.078945 2.872484 3.903505 6.380761 5.604761 43 H 4.946233 5.441167 7.184536 5.796171 3.496981 44 H 6.482103 4.455649 5.010261 7.272325 6.979279 45 H 6.352389 6.867369 8.598827 6.902607 4.858216 46 H 4.552316 5.179668 6.189239 4.603416 3.702328 47 H 8.295291 8.715215 10.415135 8.644099 6.871676 48 H 7.033787 7.480688 8.555462 6.964792 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631927 6.808523 0.000000 19 C 1.384411 2.782277 7.990676 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720221 4.288952 6.806563 4.478977 4.968644 22 C 6.648110 7.285490 1.372740 7.999752 8.550140 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903840 7.786318 1.469629 9.254920 9.154905 25 C 4.861515 4.328649 7.237749 5.529102 5.053336 26 C 9.117618 9.145216 2.510049 10.482705 10.510229 27 C 8.097928 7.561351 2.478922 9.399763 8.933406 28 C 10.310570 10.136678 3.778514 11.668276 11.514811 29 C 9.417340 8.728040 3.758380 10.702011 10.089645 30 C 10.450994 9.955827 4.270742 11.773995 11.330046 31 C 11.795450 11.172366 5.699779 13.103944 12.536802 32 H 2.737327 3.840783 4.307101 3.963157 4.805919 33 H 4.134279 4.488499 3.602847 5.466097 5.744433 34 H 2.891724 4.130452 4.755227 4.170796 5.125251 35 H 4.566249 3.837878 4.079913 5.586692 4.992765 36 H 3.377545 2.988433 5.339510 4.157672 3.834867 37 H 4.549278 4.619435 4.296257 5.509135 5.565854 38 H 4.019688 2.911166 4.912679 5.076484 4.230148 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642464 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644276 4.777229 7.078293 4.330016 5.335732 43 H 7.566084 8.324836 2.218450 8.906870 9.576064 44 H 5.749550 4.879501 7.945260 6.311823 5.509609 45 H 9.243665 9.539395 2.743479 10.610960 10.878277 46 H 7.330845 6.597824 2.663345 8.588044 7.958787 47 H 11.244274 11.168489 4.655468 12.610662 12.545275 48 H 9.755272 8.808445 4.626447 10.985246 10.136983 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794544 2.538646 9.791055 0.000000 25 C 2.086570 7.652994 5.590018 7.924491 0.000000 26 C 8.852603 3.030026 11.093487 1.402127 9.055821 27 C 7.936088 3.772590 9.744821 1.401826 7.709499 28 C 9.883975 4.412454 12.195319 2.423649 9.872891 29 C 9.069377 4.954927 10.977515 2.423792 8.649520 30 C 9.987157 5.218169 12.148555 2.801346 9.692518 31 C 11.210950 6.623675 13.417958 4.230403 10.765347 32 H 4.929357 4.213960 4.829999 5.685374 6.023660 33 H 3.208293 3.810969 6.127739 4.619762 3.868349 34 H 2.646650 4.575537 5.115137 6.014867 4.133100 35 H 6.382244 4.856903 5.738619 4.878538 6.504968 36 H 6.127434 5.779513 4.325405 6.384900 6.556328 37 H 6.989404 4.637626 5.936476 5.353089 7.577073 38 H 3.679610 5.651648 5.129464 5.596211 3.147046 39 H 4.684177 7.266560 3.374083 7.406546 4.284263 40 H 4.983929 8.500548 2.161516 9.970627 6.271235 41 H 5.760231 9.423685 2.143443 9.829093 5.527621 42 H 1.081255 6.924627 5.119670 8.182873 3.146343 43 H 7.595596 1.080581 9.809716 2.947932 8.457567 44 H 3.131922 8.474918 6.178972 8.491071 1.081304 45 H 9.020278 2.734644 11.339591 2.163449 9.450554 46 H 7.315697 4.032623 8.835663 2.144818 6.982054 47 H 10.746600 5.075063 13.187779 3.407519 10.795527 48 H 9.384309 5.896531 11.128794 3.407726 8.735441 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133302 8.072624 7.511671 8.386583 33 H 5.709751 4.911606 6.804957 6.148393 6.999004 34 H 7.048157 6.464187 8.264025 7.770579 8.588521 35 H 6.211571 4.667510 7.149916 5.852153 7.001055 36 H 7.676302 6.349125 8.732421 7.586801 8.698694 37 H 6.506715 5.546868 7.603080 6.796071 7.734576 38 H 6.924803 5.236923 7.774023 6.310417 7.511411 39 H 8.794840 7.002204 9.678296 8.076360 9.363720 40 H 11.139580 10.224122 12.374200 11.553812 12.569805 41 H 11.209321 9.477711 12.141178 10.556065 11.849048 42 H 9.172717 8.486720 10.285270 9.676638 10.519801 43 H 2.924131 4.318471 4.259327 5.319258 5.300020 44 H 9.621288 8.125556 10.326240 8.943130 10.019344 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314906 3.267284 0.000000 34 H 9.949108 2.606438 1.780764 0.000000 35 H 8.242550 3.058884 4.237520 4.730086 0.000000 36 H 9.976719 2.501384 4.709217 4.529978 1.776824 37 H 9.043355 2.479274 4.850793 4.872645 1.774743 38 H 8.676880 4.031684 2.579978 3.457966 3.467100 39 H 10.511521 4.295909 4.523059 4.587543 3.519184 40 H 13.926524 4.492677 6.144101 4.649959 6.461706 41 H 12.992839 5.783569 6.598872 6.127114 5.550927 42 H 11.790354 4.886866 3.595790 2.547120 6.814286 43 H 6.634990 5.148144 4.651361 5.356385 5.914037 44 H 10.994531 6.956057 4.761087 5.185180 7.101983 45 H 4.581163 6.839940 5.913846 7.067235 6.678394 46 H 4.599323 5.561069 4.424088 5.957866 3.807770 47 H 2.672071 8.952578 7.694209 9.104379 8.170303 48 H 2.674057 8.040045 6.640383 8.296681 6.068987 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126648 4.676647 2.427346 0.000000 40 H 4.968824 6.162081 6.053182 4.949699 0.000000 41 H 4.497181 6.266447 4.782461 2.502806 4.297324 42 H 6.391011 7.161937 4.508362 5.347403 4.613576 43 H 6.816737 5.600451 6.645074 8.327408 9.339359 44 H 7.239612 8.323978 3.672053 4.670917 7.088253 45 H 7.989409 6.720103 7.451796 9.301070 11.178756 46 H 5.514411 4.931912 4.326803 5.982577 9.464918 47 H 9.719789 8.518049 8.804419 10.736521 13.278708 48 H 7.830828 7.208461 6.398015 8.050653 11.895047 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468835 7.588588 0.000000 44 H 5.794835 4.163030 9.281443 0.000000 45 H 11.648701 9.217450 2.264302 10.098709 0.000000 46 H 8.457023 7.930567 4.785624 7.373454 4.294284 47 H 13.193126 11.100777 4.711441 11.255809 2.455788 48 H 10.499113 10.081612 6.340761 8.909143 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6976627931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2012 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 2296 2161. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000213 -0.000001293 -0.000000992 2 9 0.000000180 -0.000001133 -0.000000429 3 9 -0.000000047 0.000000360 -0.000000121 4 8 -0.000000142 0.000000674 0.000000159 5 7 -0.000000107 -0.000000611 0.000001244 6 7 0.000000165 -0.000000030 -0.000000615 7 7 -0.000000059 0.000000128 0.000001604 8 7 -0.000000130 -0.000000480 0.000002207 9 7 -0.000000101 0.000001420 0.000000047 10 6 0.000000064 -0.000000051 0.000000092 11 6 0.000000089 -0.000000198 -0.000000696 12 6 -0.000000025 -0.000000605 0.000000531 13 6 -0.000000025 0.000000078 0.000000030 14 6 0.000000084 0.000000446 -0.000001260 15 6 0.000000006 -0.000000519 -0.000000689 16 6 0.000000032 -0.000000538 -0.000000089 17 6 -0.000000078 0.000000759 0.000000115 18 6 0.000000073 -0.000000411 -0.000000642 19 6 0.000000124 -0.000000391 -0.000000235 20 6 -0.000000179 0.000000842 0.000000090 21 6 -0.000000034 -0.000000929 0.000001702 22 6 0.000000286 -0.000001191 -0.000000781 23 6 0.000000021 0.000000276 -0.000000102 24 6 0.000000001 -0.000000032 -0.000000550 25 6 -0.000000390 -0.000000047 0.000002327 26 6 0.000000149 -0.000000421 -0.000000572 27 6 -0.000000049 0.000000687 -0.000000195 28 6 0.000000143 0.000000015 -0.000000548 29 6 -0.000000019 0.000001070 -0.000000054 30 6 -0.000000029 0.000000695 -0.000000191 31 6 -0.000000287 0.000001019 0.000000031 32 1 0.000000150 -0.000000660 -0.000000969 33 1 -0.000000033 -0.000000633 0.000000631 34 1 0.000000079 -0.000001192 0.000000385 35 1 0.000000024 0.000000917 -0.000001096 36 1 0.000000055 0.000000643 -0.000001302 37 1 0.000000154 0.000000312 -0.000001810 38 1 -0.000000075 0.000000672 0.000000771 39 1 -0.000000137 0.000001197 0.000000239 40 1 0.000000139 -0.000000870 -0.000000377 41 1 -0.000000168 0.000001390 0.000000180 42 1 -0.000000032 -0.000001467 0.000001526 43 1 0.000000266 -0.000001570 -0.000000871 44 1 -0.000000305 0.000000418 0.000002652 45 1 0.000000175 -0.000000989 -0.000000771 46 1 -0.000000089 0.000000938 -0.000000180 47 1 0.000000058 -0.000000299 -0.000000534 48 1 -0.000000189 0.000001602 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002652 RMS 0.000000729 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 0.000000038 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 DE= -1.50D-11 DEPred=-1.71D-11 R= 8.80D-01 Trust test= 8.80D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00142 0.00253 0.00290 0.00362 0.00552 Eigenvalues --- 0.00610 0.00969 0.01216 0.01474 0.01517 Eigenvalues --- 0.01806 0.01911 0.02012 0.02068 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02175 0.02185 Eigenvalues --- 0.02200 0.02207 0.02212 0.02239 0.02249 Eigenvalues --- 0.02264 0.02277 0.02281 0.02307 0.02465 Eigenvalues --- 0.02502 0.02520 0.02716 0.02903 0.03920 Eigenvalues --- 0.04871 0.04957 0.05407 0.05561 0.05634 Eigenvalues --- 0.05712 0.05884 0.06076 0.06564 0.06614 Eigenvalues --- 0.06986 0.08276 0.08391 0.09338 0.12502 Eigenvalues --- 0.14757 0.14995 0.15394 0.15987 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16017 Eigenvalues --- 0.16083 0.16094 0.16206 0.17064 0.17175 Eigenvalues --- 0.17878 0.19075 0.20653 0.22071 0.22338 Eigenvalues --- 0.22737 0.23214 0.23297 0.23964 0.24185 Eigenvalues --- 0.24466 0.24730 0.24960 0.25033 0.25185 Eigenvalues --- 0.25349 0.25743 0.25894 0.26850 0.27201 Eigenvalues --- 0.28281 0.28867 0.29697 0.30754 0.31664 Eigenvalues --- 0.32308 0.33177 0.33729 0.34455 0.34506 Eigenvalues --- 0.34531 0.34590 0.34784 0.35297 0.35403 Eigenvalues --- 0.35421 0.35466 0.35488 0.35537 0.35563 Eigenvalues --- 0.35634 0.35660 0.35846 0.36000 0.36077 Eigenvalues --- 0.36264 0.41372 0.42256 0.42506 0.43053 Eigenvalues --- 0.43079 0.45067 0.45145 0.45714 0.46413 Eigenvalues --- 0.46778 0.46982 0.47678 0.47718 0.47806 Eigenvalues --- 0.48977 0.49420 0.49803 0.50445 0.52609 Eigenvalues --- 0.53730 0.54630 0.55947 0.56987 0.61137 Eigenvalues --- 0.64324 0.68118 1.26721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.43319040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41998548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87441 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 -0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79618 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40694 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 -0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 -0.00000 -0.00000 -0.99422 D11 1.08934 -0.00000 0.00000 -0.00000 -0.00000 1.08934 D12 -3.13123 0.00000 0.00000 -0.00000 -0.00000 -3.13123 D13 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 D14 -2.10352 0.00000 0.00000 0.00000 0.00000 -2.10352 D15 -0.04090 0.00000 0.00000 0.00000 0.00000 -0.04090 D16 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D17 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D18 -3.10159 0.00000 0.00000 -0.00000 -0.00000 -3.10159 D19 0.04682 0.00000 0.00000 -0.00000 -0.00000 0.04681 D20 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 0.00000 0.00000 0.00000 0.00000 -3.12479 D22 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13385 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00416 D25 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D30 -0.90733 0.00000 0.00000 0.00000 0.00000 -0.90733 D31 1.25610 -0.00000 0.00000 0.00000 0.00000 1.25610 D32 -2.97754 0.00000 0.00000 0.00000 0.00000 -2.97754 D33 -2.97794 -0.00000 0.00000 0.00000 0.00000 -2.97794 D34 -0.81451 -0.00000 0.00000 0.00000 0.00000 -0.81450 D35 1.23503 0.00000 0.00000 0.00000 0.00000 1.23504 D36 1.18914 0.00000 0.00000 0.00000 0.00000 1.18914 D37 -2.93061 0.00000 0.00000 0.00000 0.00000 -2.93061 D38 -0.88107 0.00000 0.00000 0.00000 0.00000 -0.88107 D39 1.17210 -0.00000 0.00000 -0.00000 -0.00000 1.17210 D40 -0.91222 0.00000 0.00000 -0.00000 -0.00000 -0.91222 D41 -3.01295 -0.00000 0.00000 -0.00000 -0.00000 -3.01295 D42 -3.05994 -0.00000 0.00000 -0.00000 -0.00000 -3.05994 D43 1.13893 0.00000 0.00000 -0.00000 -0.00000 1.13893 D44 -0.96180 0.00000 0.00000 -0.00000 -0.00000 -0.96180 D45 -0.95516 -0.00000 0.00000 -0.00000 -0.00000 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00000 -0.00000 -3.03947 D47 1.14298 -0.00000 0.00000 -0.00000 -0.00000 1.14298 D48 -3.08548 0.00000 0.00000 -0.00000 -0.00000 -3.08548 D49 0.06268 0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 -0.00000 0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 0.00000 0.00000 0.00000 0.00000 1.12464 D55 -0.97655 0.00000 0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 0.00000 0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 -0.00000 0.00000 0.00000 0.00000 -1.06628 D58 3.11571 -0.00000 0.00000 0.00000 0.00000 3.11571 D59 1.02455 -0.00000 0.00000 0.00000 0.00000 1.02455 D60 -3.11777 -0.00000 0.00000 0.00000 0.00000 -3.11777 D61 1.06422 0.00000 0.00000 0.00000 0.00000 1.06422 D62 -1.02694 0.00000 0.00000 0.00000 0.00000 -1.02694 D63 1.93051 0.00000 0.00000 0.00001 0.00001 1.93052 D64 -1.23583 0.00000 0.00000 0.00001 0.00001 -1.23582 D65 -2.17803 0.00000 0.00000 0.00001 0.00001 -2.17802 D66 0.93882 0.00000 0.00000 0.00001 0.00001 0.93883 D67 -0.10804 0.00000 0.00000 0.00001 0.00001 -0.10803 D68 3.00882 0.00000 0.00000 0.00001 0.00001 3.00882 D69 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D70 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D71 3.13635 -0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13456 D87 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03800 0.00000 0.00000 0.00006 0.00006 -3.03794 D90 0.10436 0.00000 0.00000 0.00006 0.00006 0.10442 D91 0.10923 0.00000 0.00000 0.00006 0.00006 0.10929 D92 -3.03159 0.00000 0.00000 0.00006 0.00006 -3.03153 D93 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12840 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.520187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721251 2.571823 2 9 0 -3.563303 -1.081502 1.750260 3 9 0 -7.003148 -1.086614 -1.416453 4 8 0 -0.861109 0.263008 -1.266422 5 7 0 -2.108787 2.032589 0.713263 6 7 0 1.543379 -1.030782 0.240100 7 7 0 -1.804674 2.730433 -0.400538 8 7 0 -3.487965 3.731867 0.714491 9 7 0 8.626440 0.976621 -1.667277 10 6 0 -1.548772 -0.219161 -0.143084 11 6 0 -0.888390 -1.573942 0.260460 12 6 0 -1.411873 0.799742 1.011139 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801921 -2.522867 -0.935995 15 6 0 0.473207 -1.397045 0.874664 16 6 0 -3.961895 -0.872438 0.475509 17 6 0 -3.506025 -0.265234 -1.770078 18 6 0 2.642916 -0.977245 1.065333 19 6 0 -5.298926 -1.091087 0.190672 20 6 0 -4.839359 -0.472342 -2.107387 21 6 0 -3.115102 2.640406 1.360346 22 6 0 2.394473 -1.319066 2.371415 23 6 0 -5.715843 -0.882089 -1.115281 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661444 3.737619 -0.355491 26 6 0 5.118847 -0.609077 1.251252 27 6 0 3.995101 -0.122691 -0.828442 28 6 0 6.325096 -0.212492 0.699457 29 6 0 5.196979 0.275518 -1.390837 30 6 0 6.371534 0.234053 -0.628598 31 6 0 7.614820 0.643492 -1.202012 32 1 0 -1.536544 -2.017188 1.023379 33 1 0 -0.351216 1.024852 1.150449 34 1 0 -1.821697 0.405578 1.941212 35 1 0 -0.139624 -2.106771 -1.696430 36 1 0 -1.790439 -2.680094 -1.375166 37 1 0 -0.406721 -3.491410 -0.618865 38 1 0 -1.041923 1.220485 -1.327642 39 1 0 -2.795741 0.047121 -2.527377 40 1 0 -5.987950 -1.412732 0.962344 41 1 0 -5.199579 -0.321591 -3.118694 42 1 0 -3.531525 2.262185 2.283738 43 1 0 3.077077 -1.351393 3.208471 44 1 0 -2.680757 4.500100 -1.121956 45 1 0 5.103982 -0.961224 2.277590 46 1 0 3.079649 -0.093531 -1.408878 47 1 0 7.235635 -0.248726 1.287993 48 1 0 5.233709 0.620631 -2.418716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608804 4.267309 6.290360 0.000000 5 N 5.067108 3.590061 6.182223 2.933815 0.000000 6 N 2.560281 5.325538 8.705769 3.118504 4.790245 7 N 5.927957 4.716943 6.528864 2.779974 1.349082 8 N 7.147256 4.924126 6.333656 4.780938 2.188533 9 N 9.349038 12.825960 15.767176 9.522789 11.046589 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834249 12 C 3.665051 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142420 7.825693 3.020004 4.295944 16 C 5.219830 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244770 9.960812 4.387881 5.635756 19 C 6.524276 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947526 3.769021 6.059554 4.199097 1.341949 22 C 1.711967 5.994777 10.134952 5.131825 5.853410 23 C 7.483950 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620260 11.117791 5.178964 6.584037 25 C 7.067918 5.335866 6.576417 4.017950 2.086813 26 C 4.704571 8.709300 12.421249 6.546685 7.714047 27 C 4.969549 8.043537 11.056056 4.891151 6.654287 28 C 6.078417 9.981974 13.523433 7.465408 8.727598 29 C 6.287438 9.404814 12.275958 6.059378 7.803125 30 C 6.763992 10.300030 13.462800 7.260770 8.772181 31 C 8.189152 11.689394 14.721557 8.484709 10.007318 32 H 2.771179 2.347683 6.058260 3.301317 4.101747 33 H 3.279888 3.887673 7.436093 2.584891 2.072613 34 H 3.390625 2.298056 6.352006 3.351413 2.058506 35 H 4.375478 4.965121 6.944571 2.514219 5.178660 36 H 4.786861 3.932788 5.450982 3.088256 5.164519 37 H 3.825537 4.624329 7.066261 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606847 5.836095 5.194245 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849641 3.386126 6.079311 4.871495 2.131499 43 H 2.447902 6.803959 11.093735 6.175780 6.676121 44 H 8.004256 6.338990 7.069736 4.613560 3.127904 45 H 4.436945 8.684145 12.658763 7.045643 7.964552 46 H 4.894648 7.421930 10.131587 3.959417 5.995310 47 H 6.780631 10.840861 14.517542 8.505537 9.636023 48 H 7.110596 9.882562 12.395962 6.213089 8.106489 6 7 8 9 10 6 N 0.000000 7 N 5.076082 0.000000 8 N 6.944227 2.253803 0.000000 9 N 7.605097 10.653103 12.650020 0.000000 10 C 3.219776 2.971847 4.484030 10.357991 0.000000 11 C 2.491774 4.450184 5.925837 10.037605 1.560251 12 C 3.560736 2.423776 3.604928 10.391002 1.545683 13 C 4.661746 3.413566 4.376849 11.802349 1.533383 14 C 3.018270 5.374885 7.004330 10.083411 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512579 4.289725 4.634797 12.902585 2.575382 17 C 5.488475 3.707325 4.706402 12.196289 2.545599 18 C 1.375811 5.972998 7.738639 6.862019 4.427777 19 C 6.842749 5.211846 5.178306 14.200112 3.864622 20 C 6.823628 4.730794 5.240671 13.550679 3.840644 21 C 6.036060 2.196824 1.321908 12.239219 3.590379 22 C 2.313000 6.458714 7.928454 7.772942 4.804339 23 C 7.386168 5.372003 5.440597 14.472752 4.330026 24 C 2.450739 6.681794 8.582090 5.392648 5.533335 25 C 6.385367 1.323068 1.352047 11.694452 4.115734 26 C 3.739549 7.862307 9.654486 4.830679 6.823001 27 C 2.824421 6.477716 8.557718 4.833366 5.586908 28 C 4.872928 8.715730 10.576122 3.508789 7.918820 29 C 4.208939 7.485348 9.581597 3.511291 6.877990 30 C 5.066115 8.551859 10.547431 2.591305 7.948104 31 C 6.461059 9.681144 11.682588 1.162248 9.264821 32 H 3.327528 4.963802 6.079069 10.931091 2.143288 33 H 2.940043 2.725272 4.166196 9.409580 2.157530 34 H 4.034928 3.299853 3.917332 11.068461 2.192961 35 H 2.782157 5.277335 7.149379 9.292578 2.821640 36 H 4.055078 5.497627 6.954243 11.043924 2.762719 37 H 3.255058 6.380695 7.965403 10.132150 3.498323 38 H 3.769590 1.929055 4.057150 9.677399 1.932008 39 H 5.258210 3.564523 4.956434 11.492169 2.703829 40 H 7.575516 6.043431 5.725229 15.040090 4.727884 41 H 7.566501 5.313060 5.835534 13.962476 4.710960 42 H 6.385510 3.225927 2.150441 12.848319 3.997231 43 H 3.356522 7.315582 8.669443 7.745191 5.823517 44 H 7.091487 2.102305 2.148093 11.856010 4.950859 45 H 4.102938 8.278299 9.914128 5.632488 7.118248 46 H 2.440839 5.731329 7.891509 5.654987 4.800031 47 H 5.840502 9.667146 11.452930 3.488471 8.900261 48 H 4.838905 7.619917 9.775703 3.493137 7.203179 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899116 3.072687 0.000000 15 C 1.504156 2.897935 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834279 4.483822 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898385 4.273309 2.218158 19 C 4.437437 4.399725 2.449967 4.852053 5.820565 20 C 4.736072 4.805316 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563767 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183717 6.521457 24 C 4.933953 5.543754 7.031995 5.322561 3.580381 25 C 5.633454 3.472783 4.210950 6.556561 6.140366 26 C 6.164375 6.685262 8.328178 6.595615 4.727016 27 C 5.209637 5.785353 7.039576 5.365057 4.114400 28 C 7.353955 7.809127 9.428933 7.668567 5.973146 29 C 6.571073 7.051328 8.307921 6.635107 5.499453 30 C 7.534305 7.974344 9.425678 7.691135 6.301629 31 C 8.908447 9.295356 10.723861 8.996562 7.712264 32 H 1.094813 2.819714 2.626506 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230137 3.107017 35 H 2.161937 4.171015 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461771 41 H 5.619022 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604759 43 H 4.946234 5.441170 7.184537 5.796169 3.496981 44 H 6.482102 4.455649 5.010262 7.272322 6.979276 45 H 6.352382 6.867407 8.598838 6.902576 4.858212 46 H 4.552322 5.179594 6.189214 4.603464 3.702331 47 H 8.295288 8.715236 10.415142 8.644082 6.871674 48 H 7.033792 7.480625 8.555441 6.964831 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808523 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806557 4.478981 4.968645 22 C 6.648108 7.285492 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154905 25 C 4.861518 4.328650 7.237743 5.529106 5.053338 26 C 9.117620 9.145221 2.510049 10.482707 10.510233 27 C 8.097912 7.561341 2.478921 9.399751 8.933400 28 C 10.310570 10.136682 3.778513 11.668277 11.514814 29 C 9.417325 8.728030 3.758380 10.701999 10.089639 30 C 10.450986 9.955824 4.270741 11.773989 11.330045 31 C 11.795442 11.172362 5.699778 13.103937 12.536800 32 H 2.737324 3.840781 4.307102 3.963153 4.805916 33 H 4.134278 4.488499 3.602841 5.466096 5.744433 34 H 2.891722 4.130451 4.755222 4.170794 5.125249 35 H 4.566251 3.837882 4.079913 5.586695 4.992770 36 H 3.377549 2.988434 5.339510 4.157675 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644278 4.777229 7.078287 4.330019 5.335732 43 H 7.566082 8.324838 2.218450 8.906868 9.576065 44 H 5.749554 4.879502 7.945253 6.311828 5.509611 45 H 9.243674 9.539405 2.743478 10.610966 10.878284 46 H 7.330822 6.597807 2.663345 8.588026 7.958775 47 H 11.244279 11.168497 4.655468 12.610666 12.545281 48 H 9.755251 8.808430 4.626447 10.985230 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029965 8.838847 0.000000 24 C 7.794528 2.538645 9.791053 0.000000 25 C 2.086570 7.652997 5.590021 7.924475 0.000000 26 C 8.852624 3.030027 11.093489 1.402127 9.055844 27 C 7.936025 3.772587 9.744813 1.401826 7.709427 28 C 9.883985 4.412454 12.195321 2.423649 9.872902 29 C 9.069310 4.954924 10.977507 2.423791 8.649444 30 C 9.987126 5.218167 12.148551 2.801346 9.692483 31 C 11.210913 6.623673 13.417954 4.230402 10.765306 32 H 4.929359 4.213960 4.829996 5.685375 6.023660 33 H 3.208293 3.810972 6.127739 4.619749 3.868348 34 H 2.646651 4.575539 5.115135 6.014857 4.133100 35 H 6.382244 4.856901 5.738623 4.878541 6.504966 36 H 6.127436 5.779511 4.325408 6.384903 6.556327 37 H 6.989405 4.637623 5.936477 5.353096 7.577071 38 H 3.679609 5.651651 5.129468 5.596203 3.147044 39 H 4.684176 7.266564 3.374083 7.406547 4.284262 40 H 4.983933 8.500545 2.161516 9.970622 6.271240 41 H 5.760232 9.423687 2.143443 9.829094 5.527623 42 H 1.081255 6.924629 5.119671 8.182859 3.146343 43 H 7.595598 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474921 6.178976 8.491054 1.081304 45 H 9.020334 2.734647 11.339597 2.163448 9.450613 46 H 7.315597 4.032619 8.835649 2.144818 6.981940 47 H 10.746631 5.075065 13.187784 3.407519 10.795561 48 H 9.384213 5.896528 11.128782 3.407725 8.735328 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133307 8.072622 7.511675 8.386584 33 H 5.709769 4.911551 6.804965 6.148341 6.998980 34 H 7.048171 6.464146 8.264031 7.770539 8.588502 35 H 6.211555 4.667539 7.149907 5.852180 7.001063 36 H 7.676289 6.349149 8.732413 7.586824 8.698702 37 H 6.506695 5.546911 7.603068 6.796112 7.734592 38 H 6.924816 5.236882 7.774029 6.310377 7.511395 39 H 8.794847 7.002196 9.678302 8.076352 9.363719 40 H 11.139581 10.224110 12.374199 11.553799 12.569798 41 H 11.209325 9.477708 12.141182 10.556062 11.849049 42 H 9.172737 8.486660 10.285279 9.676576 10.519771 43 H 2.924134 4.318465 4.259328 5.319252 5.300016 44 H 9.621311 8.125480 10.326251 8.943048 10.019308 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314880 3.267285 0.000000 34 H 9.949086 2.606439 1.780764 0.000000 35 H 8.242560 3.058884 4.237517 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529979 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676860 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295907 4.523060 4.587542 3.519188 40 H 13.926516 4.492673 6.144101 4.649957 6.461709 41 H 12.992839 5.783567 6.598872 6.127113 5.550932 42 H 11.790319 4.886868 3.595790 2.547121 6.814286 43 H 6.634986 5.148146 4.651363 5.356387 5.914035 44 H 10.994487 6.956057 4.761086 5.185180 7.101980 45 H 4.581163 6.839933 5.913893 7.067272 6.678362 46 H 4.599323 5.561076 4.423999 5.957802 3.807826 47 H 2.672070 8.952575 7.694233 9.104398 8.170284 48 H 2.674057 8.040051 6.640310 8.296624 6.069029 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968828 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782465 2.502806 4.297323 42 H 6.391014 7.161938 4.508361 5.347402 4.613579 43 H 6.816736 5.600449 6.645076 8.327412 9.339356 44 H 7.239610 8.323976 3.672051 4.670915 7.088258 45 H 7.989380 6.720055 7.451826 9.301081 11.178761 46 H 5.514454 4.931985 4.326730 5.982561 9.464900 47 H 9.719773 8.518023 8.804436 10.736530 13.278711 48 H 7.830864 7.208522 6.397955 8.050639 11.895031 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468836 7.588590 0.000000 44 H 5.794837 4.163030 9.281445 0.000000 45 H 11.648707 9.217505 2.264313 10.098770 0.000000 46 H 8.457015 7.930475 4.785617 7.373334 4.294283 47 H 13.193132 11.100807 4.711445 11.255844 2.455789 48 H 10.499107 10.081523 6.340754 8.909020 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982346727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2298 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000001413 -0.000000979 2 9 0.000000137 -0.000001171 -0.000000262 3 9 -0.000000077 0.000000350 -0.000000139 4 8 -0.000000071 0.000000546 0.000000227 5 7 -0.000000232 -0.000000453 0.000001470 6 7 0.000000012 -0.000000088 -0.000000595 7 7 -0.000000205 0.000000099 0.000001544 8 7 -0.000000218 -0.000000780 0.000002321 9 7 -0.000000238 0.000001351 0.000000107 10 6 -0.000000024 -0.000000069 0.000000071 11 6 0.000000099 -0.000000184 -0.000000766 12 6 0.000000055 -0.000000678 0.000000542 13 6 -0.000000030 0.000000087 -0.000000182 14 6 0.000000083 0.000000436 -0.000001305 15 6 0.000000199 -0.000000394 -0.000000691 16 6 0.000000093 -0.000000472 -0.000000214 17 6 -0.000000054 0.000000761 0.000000184 18 6 0.000000047 -0.000000451 -0.000000664 19 6 0.000000018 -0.000000426 -0.000000224 20 6 -0.000000117 0.000000857 0.000000088 21 6 -0.000000011 -0.000000922 0.000001639 22 6 0.000000201 -0.000001148 -0.000000712 23 6 0.000000066 0.000000296 -0.000000085 24 6 0.000000147 -0.000000058 -0.000000438 25 6 -0.000000161 0.000000166 0.000002262 26 6 0.000000153 -0.000000357 -0.000000570 27 6 -0.000000067 0.000000671 -0.000000348 28 6 -0.000000068 -0.000000063 -0.000000341 29 6 -0.000000105 0.000001023 -0.000000118 30 6 -0.000000045 0.000000715 -0.000000241 31 6 0.000000009 0.000001136 -0.000000112 32 1 0.000000230 -0.000000653 -0.000000945 33 1 0.000000021 -0.000000639 0.000000644 34 1 0.000000074 -0.000001158 0.000000365 35 1 0.000000002 0.000000900 -0.000001072 36 1 0.000000081 0.000000643 -0.000001289 37 1 0.000000149 0.000000304 -0.000001827 38 1 -0.000000167 0.000000708 0.000000778 39 1 -0.000000163 0.000001199 0.000000254 40 1 0.000000140 -0.000000881 -0.000000344 41 1 -0.000000175 0.000001390 0.000000175 42 1 0.000000022 -0.000001392 0.000001429 43 1 0.000000273 -0.000001571 -0.000000868 44 1 -0.000000340 0.000000479 0.000002630 45 1 0.000000188 -0.000000934 -0.000000769 46 1 -0.000000079 0.000000926 -0.000000197 47 1 0.000000105 -0.000000285 -0.000000482 48 1 -0.000000193 0.000001597 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000038 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 DE= -9.09D-13 DEPred=-1.52D-11 R= 5.98D-02 Trust test= 5.98D-02 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00121 0.00194 0.00299 0.00361 0.00564 Eigenvalues --- 0.00621 0.00971 0.01233 0.01476 0.01522 Eigenvalues --- 0.01805 0.01912 0.02014 0.02068 0.02075 Eigenvalues --- 0.02136 0.02144 0.02175 0.02176 0.02185 Eigenvalues --- 0.02201 0.02209 0.02213 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02285 0.02309 0.02465 Eigenvalues --- 0.02501 0.02521 0.02722 0.02907 0.03922 Eigenvalues --- 0.04911 0.04969 0.05425 0.05564 0.05637 Eigenvalues --- 0.05714 0.05882 0.06088 0.06566 0.06635 Eigenvalues --- 0.07010 0.08276 0.08394 0.09341 0.12579 Eigenvalues --- 0.14868 0.15195 0.15415 0.15991 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16017 Eigenvalues --- 0.16088 0.16105 0.16203 0.17074 0.17180 Eigenvalues --- 0.17987 0.19080 0.20681 0.22070 0.22346 Eigenvalues --- 0.22755 0.23249 0.23324 0.24006 0.24194 Eigenvalues --- 0.24502 0.24752 0.24967 0.25039 0.25231 Eigenvalues --- 0.25350 0.25761 0.25900 0.26855 0.27238 Eigenvalues --- 0.28320 0.28902 0.29697 0.30810 0.31701 Eigenvalues --- 0.32333 0.33202 0.33766 0.34456 0.34504 Eigenvalues --- 0.34548 0.34597 0.34786 0.35300 0.35402 Eigenvalues --- 0.35419 0.35475 0.35511 0.35545 0.35574 Eigenvalues --- 0.35635 0.35650 0.35863 0.35994 0.36099 Eigenvalues --- 0.36272 0.41459 0.42395 0.42549 0.43068 Eigenvalues --- 0.43145 0.45109 0.45302 0.45723 0.46433 Eigenvalues --- 0.46778 0.47072 0.47693 0.47738 0.47855 Eigenvalues --- 0.48994 0.49483 0.49825 0.50592 0.52798 Eigenvalues --- 0.53759 0.54745 0.56184 0.56974 0.61128 Eigenvalues --- 0.64382 0.68203 1.26931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.42300741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50695 0.49305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 -0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R30 2.62832 0.00000 -0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 0.00000 2.70053 A1 1.56224 0.00000 -0.00000 0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 -0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 -0.00000 0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 -0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A46 2.07495 0.00000 -0.00000 0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 -0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 -0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 0.00000 1.92252 A58 2.10813 0.00000 -0.00000 0.00000 -0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 0.00000 2.06948 A61 2.08592 -0.00000 -0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 -0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 0.00000 2.12260 A68 2.15680 0.00000 -0.00000 0.00000 -0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 0.00000 2.10025 A71 2.07355 -0.00000 -0.00000 0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 0.00000 2.10878 A73 2.07147 0.00000 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-3.13970 D115 3.14026 0.00000 -0.00000 0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 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 0.000019 0.000004 NO Predicted change in Energy=-1.251093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721248 2.571821 2 9 0 -3.563305 -1.081509 1.750256 3 9 0 -7.003145 -1.086614 -1.416462 4 8 0 -0.861109 0.263017 -1.266417 5 7 0 -2.108794 2.032588 0.713273 6 7 0 1.543381 -1.030780 0.240098 7 7 0 -1.804681 2.730437 -0.400524 8 7 0 -3.487976 3.731862 0.714507 9 7 0 8.626446 0.976600 -1.667285 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573939 0.260457 12 6 0 -1.411878 0.799742 1.011145 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801919 -2.522860 -0.936001 15 6 0 0.473209 -1.397042 0.874662 16 6 0 -3.961895 -0.872441 0.475505 17 6 0 -3.506023 -0.265227 -1.770079 18 6 0 2.642918 -0.977242 1.065331 19 6 0 -5.298926 -1.091091 0.190665 20 6 0 -4.839356 -0.472336 -2.107390 21 6 0 -3.115111 2.640400 1.360357 22 6 0 2.394473 -1.319062 2.371414 23 6 0 -5.715841 -0.882088 -1.115288 24 6 0 3.936047 -0.568144 0.499411 25 6 0 -2.661453 3.737621 -0.355473 26 6 0 5.118843 -0.609045 1.251260 27 6 0 3.995110 -0.122726 -0.828456 28 6 0 6.325094 -0.212465 0.699464 29 6 0 5.196989 0.275478 -1.390851 30 6 0 6.371538 0.234044 -0.628603 31 6 0 7.614826 0.643477 -1.202019 32 1 0 -1.536541 -2.017188 1.023375 33 1 0 -0.351220 1.024853 1.150458 34 1 0 -1.821701 0.405573 1.941216 35 1 0 -0.139622 -2.106760 -1.696435 36 1 0 -1.790437 -2.680086 -1.375172 37 1 0 -0.406717 -3.491404 -0.618875 38 1 0 -1.041925 1.220494 -1.327634 39 1 0 -2.795739 0.047132 -2.527376 40 1 0 -5.987950 -1.412739 0.962335 41 1 0 -5.199575 -0.321581 -3.118698 42 1 0 -3.531535 2.262173 2.283748 43 1 0 3.077078 -1.351391 3.208469 44 1 0 -2.680768 4.500106 -1.121935 45 1 0 5.103974 -0.961162 2.277610 46 1 0 3.079662 -0.093589 -1.408899 47 1 0 7.235628 -0.248675 1.288009 48 1 0 5.233724 0.620563 -2.418740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608800 4.267310 6.290360 0.000000 5 N 5.067103 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705770 3.118505 4.790251 7 N 5.927953 4.716943 6.528862 2.779975 1.349082 8 N 7.147252 4.924123 6.333653 4.780939 2.188533 9 N 9.349039 12.825967 15.767178 9.522793 11.046608 10 C 3.857077 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665047 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635760 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947522 3.769019 6.059552 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131822 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178965 6.584045 25 C 7.067914 5.335865 6.576415 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546680 7.714039 27 C 4.969550 8.043547 11.056059 4.891162 6.654318 28 C 6.078417 9.981975 13.523433 7.465406 8.727595 29 C 6.287439 9.404824 12.275961 6.059388 7.803156 30 C 6.763993 10.300036 13.462801 7.260773 8.772196 31 C 8.189153 11.689401 14.721558 8.484713 10.007335 32 H 2.771179 2.347685 6.058262 3.301317 4.101746 33 H 3.279883 3.887674 7.436093 2.584891 2.072613 34 H 3.390621 2.298056 6.352007 3.351413 2.058505 35 H 4.375479 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932786 5.450980 3.088258 5.164518 37 H 3.825541 4.624329 7.066260 3.836856 5.931793 38 H 5.200373 4.596736 6.392713 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849638 3.386124 6.079310 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175778 6.676120 44 H 8.004252 6.338989 7.069733 4.613562 3.127905 45 H 4.436945 8.684141 12.658762 7.045634 7.964528 46 H 4.894650 7.421945 10.131592 3.959438 5.995359 47 H 6.780631 10.840860 14.517540 8.505532 9.636011 48 H 7.110597 9.882575 12.395966 6.213105 8.106534 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653123 12.650044 0.000000 10 C 3.219778 2.971847 4.484030 10.357997 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391016 1.545683 13 C 4.661747 3.413566 4.376848 11.802353 1.533383 14 C 3.018269 5.374886 7.004329 10.083406 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634795 12.902590 2.575382 17 C 5.488476 3.707324 4.706401 12.196291 2.545599 18 C 1.375811 5.973002 7.738643 6.862019 4.427778 19 C 6.842751 5.211845 5.178303 14.200116 3.864622 20 C 6.823628 4.730793 5.240669 13.550681 3.840644 21 C 6.036066 2.196824 1.321908 12.239241 3.590379 22 C 2.313000 6.458713 7.928454 7.772943 4.804338 23 C 7.386169 5.372001 5.440594 14.472755 4.330026 24 C 2.450739 6.681801 8.582099 5.392648 5.533338 25 C 6.385373 1.323068 1.352047 11.694475 4.115734 26 C 3.739551 7.862297 9.654476 4.830679 6.822998 27 C 2.824419 6.477749 8.557754 4.833366 5.586919 28 C 4.872929 8.715726 10.576118 3.508789 7.918819 29 C 4.208938 7.485383 9.581635 3.511291 6.878000 30 C 5.066115 8.551874 10.547450 2.591305 7.948109 31 C 6.461059 9.681162 11.682611 1.162248 9.264827 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940050 2.725272 4.166196 9.409596 2.157530 34 H 4.034933 3.299853 3.917332 11.068475 2.192961 35 H 2.782156 5.277337 7.149379 9.292573 2.821639 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255055 6.380696 7.965402 10.132140 3.498323 38 H 3.769593 1.929056 4.057151 9.677409 1.932008 39 H 5.258210 3.564523 4.956433 11.492170 2.703829 40 H 7.575518 6.043430 5.725226 15.040094 4.727884 41 H 7.566501 5.313059 5.835532 13.962476 4.710960 42 H 6.385516 3.225927 2.150441 12.848340 3.997231 43 H 3.356522 7.315581 8.669443 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856036 4.950860 45 H 4.102941 8.278273 9.914099 5.632488 7.118241 46 H 2.440836 5.731383 7.891565 5.654987 4.800049 47 H 5.840504 9.667131 11.452915 3.488472 8.900257 48 H 4.838903 7.619968 9.775759 3.493138 7.203194 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543760 7.031997 5.322559 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140367 26 C 6.164377 6.685256 8.328176 6.595622 4.727017 27 C 5.209636 5.785377 7.039584 5.365044 4.114399 28 C 7.353956 7.809125 9.428932 7.668571 5.973146 29 C 6.571071 7.051351 8.307928 6.635095 5.499452 30 C 7.534305 7.974355 9.425682 7.691131 6.301630 31 C 8.908446 9.295369 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714860 3.426162 5.380443 7.020257 42 H 5.078945 2.872485 3.903505 6.380762 5.604761 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867389 8.598833 6.902592 4.858214 46 H 4.552320 5.179632 6.189227 4.603441 3.702330 47 H 8.295290 8.715227 10.415139 8.644091 6.871675 48 H 7.033789 7.480658 8.555452 6.964812 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288952 6.806561 4.478978 4.968643 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786318 1.469629 9.254918 9.154905 25 C 4.861517 4.328649 7.237746 5.529104 5.053337 26 C 9.117619 9.145219 2.510049 10.482707 10.510231 27 C 8.097920 7.561346 2.478921 9.399757 8.933403 28 C 10.310571 10.136680 3.778513 11.668277 11.514813 29 C 9.417333 8.728035 3.758380 10.702006 10.089642 30 C 10.450990 9.955825 4.270742 11.773993 11.330046 31 C 11.795446 11.172364 5.699779 13.103941 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130451 4.755226 4.170794 5.125249 35 H 4.566250 3.837880 4.079913 5.586693 4.992767 36 H 3.377546 2.988433 5.339510 4.157673 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777228 7.078292 4.330017 5.335731 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879501 7.945256 6.311826 5.509610 45 H 9.243670 9.539400 2.743479 10.610963 10.878281 46 H 7.330834 6.597815 2.663345 8.588036 7.958781 47 H 11.244277 11.168493 4.655468 12.610665 12.545278 48 H 9.755261 8.808437 4.626447 10.985238 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794537 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590019 7.924484 0.000000 26 C 8.852616 3.030026 11.093488 1.402127 9.055833 27 C 7.936058 3.772588 9.744817 1.401826 7.709463 28 C 9.883982 4.412454 12.195320 2.423649 9.872897 29 C 9.069345 4.954926 10.977511 2.423791 8.649483 30 C 9.987143 5.218168 12.148553 2.801346 9.692501 31 C 11.210933 6.623674 13.417956 4.230402 10.765327 32 H 4.929358 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810971 6.127738 4.619757 3.868348 34 H 2.646651 4.575539 5.115135 6.014864 4.133100 35 H 6.382244 4.856902 5.738621 4.878540 6.504967 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596206 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284263 40 H 4.983930 8.500547 2.161516 9.970624 6.271238 41 H 5.760230 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119669 8.182868 3.146343 43 H 7.595599 1.080581 9.809717 2.947932 8.457569 44 H 3.131922 8.474920 6.178974 8.491063 1.081304 45 H 9.020308 2.734646 11.339595 2.163448 9.450584 46 H 7.315648 4.032621 8.835656 2.144818 6.981997 47 H 10.746618 5.075064 13.187782 3.407519 10.795545 48 H 9.384262 5.896529 11.128788 3.407726 8.735384 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709762 4.911580 6.804963 6.148369 6.998994 34 H 7.048166 6.464168 8.264030 7.770560 8.588513 35 H 6.211563 4.667525 7.149912 5.852167 7.001060 36 H 7.676295 6.349137 8.732417 7.586813 8.698698 37 H 6.506705 5.546890 7.603074 6.796092 7.734584 38 H 6.924809 5.236902 7.774025 6.310396 7.511402 39 H 8.794843 7.002200 9.678299 8.076356 9.363719 40 H 11.139581 10.224116 12.374200 11.553806 12.569802 41 H 11.209323 9.477710 12.141180 10.556063 11.849049 42 H 9.172729 8.486691 10.285277 9.676609 10.519788 43 H 2.924133 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125518 10.326246 8.943089 10.019326 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314895 3.267284 0.000000 34 H 9.949098 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501384 4.709217 4.529978 1.776824 37 H 9.043364 2.479274 4.850793 4.872645 1.774743 38 H 8.676869 4.031684 2.579978 3.457966 3.467100 39 H 10.511520 4.295908 4.523059 4.587542 3.519186 40 H 13.926520 4.492675 6.144100 4.649957 6.461707 41 H 12.992839 5.783569 6.598872 6.127113 5.550929 42 H 11.790339 4.886867 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651363 5.356387 5.914036 44 H 10.994509 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913871 7.067255 6.678377 46 H 4.599323 5.561072 4.424045 5.957835 3.807798 47 H 2.672071 8.952576 7.694222 9.104391 8.170294 48 H 2.674057 8.040048 6.640348 8.296654 6.069008 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508362 5.347402 4.613577 43 H 6.816736 5.600450 6.645074 8.327410 9.339358 44 H 7.239612 8.323978 3.672052 4.670916 7.088256 45 H 7.989394 6.720079 7.451810 9.301075 11.178759 46 H 5.514433 4.931949 4.326766 5.982569 9.464909 47 H 9.719781 8.518036 8.804427 10.736526 13.278710 48 H 7.830846 7.208492 6.397984 8.050646 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794835 4.163030 9.281444 0.000000 45 H 11.648705 9.217480 2.264307 10.098740 0.000000 46 H 8.457019 7.930522 4.785621 7.373393 4.294283 47 H 13.193129 11.100795 4.711443 11.255827 2.455788 48 H 10.499110 10.081569 6.340758 8.909082 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979009071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1624 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000227 -0.000001354 -0.000000931 2 9 0.000000161 -0.000001157 -0.000000340 3 9 -0.000000017 0.000000363 -0.000000118 4 8 -0.000000104 0.000000636 0.000000228 5 7 -0.000000053 -0.000000526 0.000001232 6 7 0.000000143 -0.000000034 -0.000000598 7 7 -0.000000212 0.000000130 0.000001672 8 7 -0.000000199 -0.000000519 0.000002273 9 7 -0.000000173 0.000001389 0.000000079 10 6 0.000000017 -0.000000010 0.000000046 11 6 0.000000102 -0.000000189 -0.000000756 12 6 -0.000000008 -0.000000613 0.000000565 13 6 0.000000008 0.000000080 -0.000000033 14 6 0.000000098 0.000000448 -0.000001285 15 6 0.000000118 -0.000000483 -0.000000697 16 6 0.000000042 -0.000000511 -0.000000139 17 6 -0.000000096 0.000000757 0.000000101 18 6 0.000000100 -0.000000432 -0.000000659 19 6 0.000000084 -0.000000409 -0.000000223 20 6 -0.000000125 0.000000852 0.000000088 21 6 -0.000000045 -0.000000976 0.000001689 22 6 0.000000240 -0.000001151 -0.000000833 23 6 -0.000000023 0.000000276 -0.000000115 24 6 0.000000048 -0.000000055 -0.000000488 25 6 -0.000000213 -0.000000023 0.000002217 26 6 0.000000013 -0.000000419 -0.000000588 27 6 -0.000000086 0.000000650 -0.000000179 28 6 0.000000037 -0.000000093 -0.000000266 29 6 -0.000000260 0.000001052 -0.000000179 30 6 -0.000000124 0.000000687 -0.000000185 31 6 0.000000133 0.000001159 -0.000000160 32 1 0.000000168 -0.000000654 -0.000000949 33 1 -0.000000000 -0.000000656 0.000000633 34 1 0.000000087 -0.000001179 0.000000379 35 1 0.000000012 0.000000906 -0.000001078 36 1 0.000000063 0.000000639 -0.000001297 37 1 0.000000156 0.000000305 -0.000001815 38 1 -0.000000143 0.000000647 0.000000786 39 1 -0.000000150 0.000001201 0.000000244 40 1 0.000000130 -0.000000872 -0.000000364 41 1 -0.000000168 0.000001387 0.000000184 42 1 -0.000000014 -0.000001452 0.000001512 43 1 0.000000252 -0.000001572 -0.000000873 44 1 -0.000000331 0.000000453 0.000002650 45 1 0.000000199 -0.000000969 -0.000000793 46 1 -0.000000065 0.000000955 -0.000000175 47 1 0.000000136 -0.000000305 -0.000000513 48 1 -0.000000164 0.000001640 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000729 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 0.000000033 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 DE= 2.82D-11 DEPred=-1.25D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00131 0.00276 0.00298 0.00364 0.00552 Eigenvalues --- 0.00602 0.00972 0.01213 0.01479 0.01519 Eigenvalues --- 0.01806 0.01913 0.02004 0.02067 0.02074 Eigenvalues --- 0.02136 0.02144 0.02174 0.02175 0.02185 Eigenvalues --- 0.02200 0.02207 0.02212 0.02239 0.02249 Eigenvalues --- 0.02264 0.02278 0.02280 0.02304 0.02464 Eigenvalues --- 0.02502 0.02520 0.02724 0.02902 0.03919 Eigenvalues --- 0.04868 0.04954 0.05405 0.05562 0.05633 Eigenvalues --- 0.05714 0.05876 0.06068 0.06565 0.06629 Eigenvalues --- 0.06988 0.08241 0.08391 0.09333 0.12472 Eigenvalues --- 0.14702 0.15037 0.15427 0.15984 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16017 Eigenvalues --- 0.16085 0.16095 0.16208 0.17062 0.17198 Eigenvalues --- 0.17880 0.19053 0.20702 0.22072 0.22335 Eigenvalues --- 0.22743 0.23191 0.23311 0.23944 0.24194 Eigenvalues --- 0.24449 0.24739 0.24958 0.25036 0.25216 Eigenvalues --- 0.25354 0.25743 0.25897 0.26817 0.27194 Eigenvalues --- 0.28313 0.28883 0.29705 0.30736 0.31771 Eigenvalues --- 0.32271 0.33175 0.33784 0.34456 0.34503 Eigenvalues --- 0.34531 0.34591 0.34786 0.35313 0.35384 Eigenvalues --- 0.35406 0.35455 0.35475 0.35542 0.35565 Eigenvalues --- 0.35615 0.35632 0.35859 0.36013 0.36075 Eigenvalues --- 0.36264 0.41418 0.42393 0.42505 0.42998 Eigenvalues --- 0.43082 0.45032 0.45245 0.45708 0.46429 Eigenvalues --- 0.46764 0.46934 0.47626 0.47715 0.47803 Eigenvalues --- 0.49048 0.49389 0.49754 0.50344 0.52569 Eigenvalues --- 0.53708 0.54663 0.55930 0.56995 0.61216 Eigenvalues --- 0.64328 0.67756 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.83856648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30567780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 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0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 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-0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000032 0.000004 NO Predicted change in Energy=-1.175051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721248 2.571827 2 9 0 -3.563303 -1.081497 1.750262 3 9 0 -7.003147 -1.086618 -1.416452 4 8 0 -0.861108 0.263005 -1.266423 5 7 0 -2.108787 2.032590 0.713258 6 7 0 1.543379 -1.030783 0.240102 7 7 0 -1.804673 2.730432 -0.400544 8 7 0 -3.487965 3.731868 0.714482 9 7 0 8.626438 0.976626 -1.667276 10 6 0 -1.548771 -0.219162 -0.143084 11 6 0 -0.888390 -1.573942 0.260463 12 6 0 -1.411873 0.799744 1.011137 13 6 0 -3.027571 -0.455756 -0.472381 14 6 0 -0.801922 -2.522870 -0.935989 15 6 0 0.473207 -1.397044 0.874667 16 6 0 -3.961895 -0.872436 0.475511 17 6 0 -3.506024 -0.265239 -1.770078 18 6 0 2.642916 -0.977245 1.065334 19 6 0 -5.298926 -1.091086 0.190673 20 6 0 -4.839358 -0.472348 -2.107387 21 6 0 -3.115102 2.640409 1.360339 22 6 0 2.394473 -1.319063 2.371417 23 6 0 -5.715842 -0.882091 -1.115280 24 6 0 3.936044 -0.568145 0.499413 25 6 0 -2.661443 3.737618 -0.355500 26 6 0 5.118851 -0.609101 1.251244 27 6 0 3.995095 -0.122667 -0.828434 28 6 0 6.325100 -0.212515 0.699449 29 6 0 5.196973 0.275544 -1.390828 30 6 0 6.371532 0.234056 -0.628597 31 6 0 7.614819 0.643497 -1.202011 32 1 0 -1.536544 -2.017186 1.023384 33 1 0 -0.351215 1.024854 1.150446 34 1 0 -1.821696 0.405582 1.941211 35 1 0 -0.139624 -2.106775 -1.696425 36 1 0 -1.790440 -2.680097 -1.375159 37 1 0 -0.406722 -3.491413 -0.618857 38 1 0 -1.041922 1.220482 -1.327645 39 1 0 -2.795740 0.047114 -2.527378 40 1 0 -5.987950 -1.412728 0.962346 41 1 0 -5.199577 -0.321600 -3.118695 42 1 0 -3.531525 2.262189 2.283732 43 1 0 3.077078 -1.351386 3.208473 44 1 0 -2.680756 4.500097 -1.121966 45 1 0 5.103990 -0.961271 2.277575 46 1 0 3.079640 -0.093489 -1.408863 47 1 0 7.235642 -0.248768 1.287979 48 1 0 5.233700 0.620676 -2.418701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608804 4.267309 6.290360 0.000000 5 N 5.067109 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325538 8.705768 3.118503 4.790245 7 N 5.927958 4.716942 6.528864 2.779974 1.349082 8 N 7.147258 4.924124 6.333655 4.780938 2.188533 9 N 9.349038 12.825959 15.767175 9.522787 11.046585 10 C 3.857080 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834250 12 C 3.665052 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383483 2.806027 5.017981 15 C 1.748712 4.142421 7.825692 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244770 9.960811 4.387881 5.635756 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769019 6.059553 4.199097 1.341949 22 C 1.711967 5.994778 10.134952 5.131825 5.853411 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620260 11.117790 5.178963 6.584036 25 C 7.067920 5.335864 6.576417 4.017950 2.086813 26 C 4.704571 8.709304 12.421250 6.546688 7.714059 27 C 4.969548 8.043532 11.056053 4.891144 6.654271 28 C 6.078417 9.981976 13.523434 7.465411 8.727608 29 C 6.287437 9.404810 12.275955 6.059371 7.803109 30 C 6.763992 10.300029 13.462798 7.260768 8.772178 31 C 8.189152 11.689394 14.721556 8.484707 10.007314 32 H 2.771180 2.347684 6.058259 3.301317 4.101747 33 H 3.279890 3.887673 7.436093 2.584891 2.072613 34 H 3.390625 2.298056 6.352007 3.351413 2.058506 35 H 4.375477 4.965121 6.944570 2.514219 5.178660 36 H 4.786860 3.932789 5.450981 3.088257 5.164519 37 H 3.825536 4.624330 7.066259 3.836855 5.931793 38 H 5.200377 4.596735 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606847 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849643 3.386123 6.079311 4.871495 2.131499 43 H 2.447902 6.803960 11.093735 6.175780 6.676121 44 H 8.004257 6.338988 7.069736 4.613560 3.127904 45 H 4.436944 8.684151 12.658764 7.045649 7.964574 46 H 4.894648 7.421922 10.131582 3.959404 5.995280 47 H 6.780631 10.840865 14.517543 8.505542 9.636039 48 H 7.110596 9.882555 12.395958 6.213079 8.106465 6 7 8 9 10 6 N 0.000000 7 N 5.076082 0.000000 8 N 6.944227 2.253803 0.000000 9 N 7.605097 10.653099 12.650015 0.000000 10 C 3.219775 2.971847 4.484030 10.357990 0.000000 11 C 2.491774 4.450184 5.925837 10.037606 1.560251 12 C 3.560736 2.423776 3.604928 10.390999 1.545683 13 C 4.661745 3.413566 4.376848 11.802348 1.533383 14 C 3.018270 5.374885 7.004329 10.083413 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512579 4.289724 4.634795 12.902584 2.575382 17 C 5.488474 3.707325 4.706402 12.196287 2.545599 18 C 1.375811 5.972999 7.738639 6.862019 4.427777 19 C 6.842749 5.211846 5.178304 14.200111 3.864622 20 C 6.823627 4.730795 5.240671 13.550678 3.840644 21 C 6.036060 2.196824 1.321908 12.239215 3.590378 22 C 2.313000 6.458715 7.928456 7.772941 4.804339 23 C 7.386167 5.372003 5.440596 14.472751 4.330026 24 C 2.450739 6.681793 8.582090 5.392648 5.533334 25 C 6.385367 1.323068 1.352047 11.694447 4.115734 26 C 3.739548 7.862319 9.654501 4.830679 6.823004 27 C 2.824422 6.477698 8.557699 4.833367 5.586902 28 C 4.872927 8.715740 10.576134 3.508789 7.918823 29 C 4.208940 7.485331 9.581578 3.511292 6.877984 30 C 5.066115 8.551855 10.547428 2.591305 7.948103 31 C 6.461059 9.681140 11.682585 1.162248 9.264820 32 H 3.327528 4.963802 6.079069 10.931091 2.143289 33 H 2.940043 2.725272 4.166196 9.409577 2.157530 34 H 4.034928 3.299853 3.917332 11.068458 2.192961 35 H 2.782157 5.277335 7.149378 9.292581 2.821640 36 H 4.055078 5.497626 6.954242 11.043926 2.762719 37 H 3.255058 6.380695 7.965402 10.132153 3.498323 38 H 3.769589 1.929055 4.057150 9.677396 1.932008 39 H 5.258209 3.564524 4.956434 11.492167 2.703829 40 H 7.575516 6.043431 5.725228 15.040089 4.727884 41 H 7.566499 5.313061 5.835534 13.962475 4.710959 42 H 6.385510 3.225927 2.150441 12.848315 3.997230 43 H 3.356522 7.315581 8.669443 7.745190 5.823516 44 H 7.091486 2.102305 2.148093 11.856005 4.950859 45 H 4.102935 8.278321 9.914156 5.632489 7.118254 46 H 2.440841 5.731296 7.891475 5.654988 4.800019 47 H 5.840501 9.667163 11.452952 3.488472 8.900266 48 H 4.838907 7.619889 9.775672 3.493138 7.203171 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072687 0.000000 15 C 1.504156 2.897935 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834278 4.483823 17 C 3.561995 3.640716 1.396149 3.620051 4.910187 18 C 3.670693 4.427408 5.898385 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852053 5.820565 20 C 4.736071 4.805316 2.440510 4.677360 6.162065 21 C 4.891700 2.531991 3.598994 6.106011 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183716 6.521457 24 C 4.933953 5.543753 7.031994 5.322561 3.580381 25 C 5.633453 3.472783 4.210949 6.556561 6.140366 26 C 6.164374 6.685271 8.328180 6.595608 4.727015 27 C 5.209638 5.785341 7.039571 5.365065 4.114400 28 C 7.353954 7.809134 9.428934 7.668562 5.973145 29 C 6.571073 7.051317 8.307916 6.635114 5.499453 30 C 7.534306 7.974342 9.425677 7.691137 6.301629 31 C 8.908447 9.295354 10.723860 8.996564 7.712264 32 H 1.094813 2.819714 2.626506 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832219 4.230137 3.107017 35 H 2.161937 4.171015 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633026 6.461771 41 H 5.619022 5.714860 3.426162 5.380443 7.020256 42 H 5.078945 2.872484 3.903505 6.380762 5.604759 43 H 4.946234 5.441170 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010261 7.272322 6.979276 45 H 6.352379 6.867424 8.598842 6.902564 4.858209 46 H 4.552325 5.179571 6.189206 4.603480 3.702332 47 H 8.295286 8.715247 10.415145 8.644074 6.871674 48 H 7.033794 7.480607 8.555434 6.964844 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808523 0.000000 19 C 1.384411 2.782277 7.990672 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720223 4.288953 6.806557 4.478980 4.968645 22 C 6.648109 7.285492 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903834 7.786316 1.469629 9.254915 9.154903 25 C 4.861517 4.328650 7.237743 5.529105 5.053339 26 C 9.117623 9.145222 2.510048 10.482709 10.510234 27 C 8.097908 7.561337 2.478921 9.399747 8.933396 28 C 10.310572 10.136683 3.778513 11.668278 11.514815 29 C 9.417321 8.728026 3.758380 10.701996 10.089635 30 C 10.450985 9.955822 4.270741 11.773988 11.330043 31 C 11.795441 11.172361 5.699778 13.103936 12.536799 32 H 2.737324 3.840781 4.307102 3.963153 4.805916 33 H 4.134278 4.488499 3.602841 5.466096 5.744433 34 H 2.891723 4.130451 4.755222 4.170794 5.125250 35 H 4.566251 3.837881 4.079912 5.586695 4.992769 36 H 3.377548 2.988432 5.339510 4.157675 3.834868 37 H 4.549278 4.619435 4.296258 5.509135 5.565854 38 H 4.019691 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777228 7.078287 4.330017 5.335732 43 H 7.566083 8.324837 2.218450 8.906868 9.576065 44 H 5.749553 4.879502 7.945253 6.311827 5.509612 45 H 9.243678 9.539407 2.743477 10.610969 10.878285 46 H 7.330814 6.597799 2.663345 8.588020 7.958769 47 H 11.244283 11.168499 4.655468 12.610669 12.545283 48 H 9.755245 8.808424 4.626447 10.985225 10.136967 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029965 8.838847 0.000000 24 C 7.794528 2.538645 9.791052 0.000000 25 C 2.086570 7.652998 5.590021 7.924474 0.000000 26 C 8.852638 3.030027 11.093490 1.402126 9.055858 27 C 7.936008 3.772585 9.744810 1.401826 7.709407 28 C 9.883995 4.412454 12.195321 2.423649 9.872913 29 C 9.069294 4.954923 10.977503 2.423791 8.649425 30 C 9.987123 5.218167 12.148550 2.801346 9.692480 31 C 11.210910 6.623673 13.417953 4.230402 10.765301 32 H 4.929358 4.213961 4.829996 5.685375 6.023660 33 H 3.208293 3.810973 6.127739 4.619749 3.868348 34 H 2.646651 4.575539 5.115136 6.014856 4.133100 35 H 6.382244 4.856900 5.738623 4.878541 6.504966 36 H 6.127435 5.779511 4.325407 6.384903 6.556326 37 H 6.989405 4.637622 5.936476 5.353096 7.577071 38 H 3.679609 5.651651 5.129468 5.596201 3.147044 39 H 4.684177 7.266563 3.374083 7.406546 4.284263 40 H 4.983932 8.500546 2.161516 9.970621 6.271239 41 H 5.760232 9.423686 2.143443 9.829093 5.527624 42 H 1.081255 6.924631 5.119670 8.182858 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457569 44 H 3.131922 8.474922 6.178976 8.491054 1.081304 45 H 9.020360 2.734649 11.339599 2.163448 9.450639 46 H 7.315566 4.032618 8.835644 2.144818 6.981904 47 H 10.746650 5.075065 13.187786 3.407519 10.795582 48 H 9.384186 5.896526 11.128777 3.407726 8.735296 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806534 6.133308 8.072621 7.511676 8.386585 33 H 5.709780 4.911536 6.804973 6.148327 6.998978 34 H 7.048179 6.464135 8.264037 7.770528 8.588499 35 H 6.211548 4.667548 7.149902 5.852188 7.001065 36 H 7.676283 6.349156 8.732408 7.586831 8.698703 37 H 6.506685 5.546924 7.603061 6.796124 7.734594 38 H 6.924822 5.236870 7.774034 6.310365 7.511392 39 H 8.794848 7.002191 9.678303 8.076347 9.363717 40 H 11.139583 10.224107 12.374200 11.553796 12.569798 41 H 11.209325 9.477704 12.141182 10.556058 11.849047 42 H 9.172750 8.486644 10.285289 9.676561 10.519769 43 H 2.924135 4.318463 4.259328 5.319250 5.300015 44 H 9.621325 8.125460 10.326263 8.943028 10.019304 45 H 1.085173 3.402968 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398920 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314877 3.267285 0.000000 34 H 9.949083 2.606439 1.780764 0.000000 35 H 8.242562 3.058884 4.237517 4.730085 0.000000 36 H 9.976730 2.501384 4.709216 4.529979 1.776824 37 H 9.043376 2.479274 4.850792 4.872645 1.774743 38 H 8.676858 4.031684 2.579977 3.457965 3.467100 39 H 10.511517 4.295907 4.523060 4.587543 3.519186 40 H 13.926515 4.492673 6.144101 4.649958 6.461709 41 H 12.992837 5.783566 6.598873 6.127114 5.550930 42 H 11.790316 4.886867 3.595790 2.547121 6.814286 43 H 6.634985 5.148146 4.651363 5.356386 5.914035 44 H 10.994482 6.956056 4.761086 5.185180 7.101980 45 H 4.581164 6.839930 5.913913 7.067287 6.678349 46 H 4.599324 5.561078 4.423972 5.957782 3.807844 47 H 2.672071 8.952573 7.694247 9.104409 8.170276 48 H 2.674057 8.040053 6.640289 8.296608 6.069043 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126646 4.676647 2.427350 0.000000 40 H 4.968828 6.162081 6.053185 4.949699 0.000000 41 H 4.497181 6.266447 4.782465 2.502806 4.297323 42 H 6.391013 7.161938 4.508361 5.347402 4.613577 43 H 6.816736 5.600449 6.645075 8.327411 9.339357 44 H 7.239610 8.323976 3.672051 4.670916 7.088257 45 H 7.989368 6.720036 7.451838 9.301083 11.178765 46 H 5.514468 4.932010 4.326707 5.982553 9.464894 47 H 9.719765 8.518010 8.804445 10.736532 13.278714 48 H 7.830876 7.208541 6.397937 8.050633 11.895026 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794838 4.163030 9.281445 0.000000 45 H 11.648708 9.217530 2.264317 10.098797 0.000000 46 H 8.457009 7.930447 4.785614 7.373297 4.294283 47 H 13.193133 11.100826 4.711446 11.255866 2.455790 48 H 10.499102 10.081498 6.340751 8.908986 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983429827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3395 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2436 676. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 -0.000001387 -0.000001009 2 9 0.000000115 -0.000001161 -0.000000304 3 9 -0.000000101 0.000000347 -0.000000148 4 8 -0.000000035 0.000000528 0.000000197 5 7 -0.000000184 -0.000000587 0.000001507 6 7 0.000000008 -0.000000038 -0.000000533 7 7 -0.000000185 0.000000159 0.000001603 8 7 -0.000000066 -0.000000712 0.000002235 9 7 -0.000000245 0.000001354 0.000000114 10 6 -0.000000012 -0.000000087 0.000000098 11 6 0.000000083 -0.000000161 -0.000000726 12 6 0.000000075 -0.000000683 0.000000537 13 6 -0.000000065 0.000000075 -0.000000179 14 6 0.000000073 0.000000412 -0.000001299 15 6 0.000000179 -0.000000435 -0.000000708 16 6 0.000000083 -0.000000489 -0.000000150 17 6 -0.000000058 0.000000769 0.000000172 18 6 0.000000051 -0.000000471 -0.000000646 19 6 0.000000046 -0.000000420 -0.000000216 20 6 -0.000000150 0.000000856 0.000000077 21 6 -0.000000026 -0.000000933 0.000001584 22 6 0.000000226 -0.000001162 -0.000000748 23 6 0.000000110 0.000000301 -0.000000075 24 6 0.000000102 -0.000000065 -0.000000460 25 6 -0.000000362 0.000000223 0.000002254 26 6 0.000000250 -0.000000333 -0.000000599 27 6 -0.000000020 0.000000705 -0.000000405 28 6 -0.000000056 -0.000000034 -0.000000458 29 6 -0.000000018 0.000001014 -0.000000038 30 6 -0.000000057 0.000000701 -0.000000218 31 6 -0.000000122 0.000001093 -0.000000060 32 1 0.000000242 -0.000000641 -0.000000955 33 1 0.000000022 -0.000000634 0.000000649 34 1 0.000000060 -0.000001160 0.000000368 35 1 0.000000017 0.000000910 -0.000001093 36 1 0.000000080 0.000000638 -0.000001295 37 1 0.000000148 0.000000304 -0.000001832 38 1 -0.000000181 0.000000715 0.000000779 39 1 -0.000000151 0.000001207 0.000000243 40 1 0.000000143 -0.000000882 -0.000000341 41 1 -0.000000175 0.000001391 0.000000169 42 1 0.000000006 -0.000001399 0.000001462 43 1 0.000000292 -0.000001573 -0.000000853 44 1 -0.000000329 0.000000448 0.000002659 45 1 0.000000186 -0.000000935 -0.000000726 46 1 -0.000000072 0.000000924 -0.000000199 47 1 0.000000072 -0.000000284 -0.000000485 48 1 -0.000000205 0.000001590 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000044 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 DE= -3.05D-11 DEPred=-1.18D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00122 0.00197 0.00306 0.00357 0.00567 Eigenvalues --- 0.00624 0.00977 0.01220 0.01475 0.01523 Eigenvalues --- 0.01806 0.01914 0.02004 0.02068 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02185 Eigenvalues --- 0.02201 0.02207 0.02212 0.02239 0.02250 Eigenvalues --- 0.02265 0.02278 0.02284 0.02310 0.02465 Eigenvalues --- 0.02503 0.02521 0.02722 0.02911 0.03927 Eigenvalues --- 0.04897 0.04977 0.05408 0.05564 0.05636 Eigenvalues --- 0.05716 0.05870 0.06108 0.06561 0.06654 Eigenvalues --- 0.06990 0.08280 0.08423 0.09330 0.12519 Eigenvalues --- 0.14807 0.15152 0.15378 0.15991 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16015 0.16018 Eigenvalues --- 0.16086 0.16099 0.16216 0.17112 0.17176 Eigenvalues --- 0.17955 0.19043 0.20576 0.22066 0.22333 Eigenvalues --- 0.22762 0.23223 0.23263 0.23987 0.24185 Eigenvalues --- 0.24492 0.24756 0.24961 0.25039 0.25225 Eigenvalues --- 0.25366 0.25734 0.25895 0.26850 0.27289 Eigenvalues --- 0.28336 0.28864 0.29740 0.31028 0.31744 Eigenvalues --- 0.32310 0.33203 0.33993 0.34462 0.34504 Eigenvalues --- 0.34549 0.34577 0.34787 0.35313 0.35403 Eigenvalues --- 0.35430 0.35476 0.35543 0.35555 0.35577 Eigenvalues --- 0.35631 0.35644 0.35859 0.36025 0.36087 Eigenvalues --- 0.36335 0.41439 0.42284 0.42541 0.43046 Eigenvalues --- 0.43066 0.44984 0.45309 0.45712 0.46441 Eigenvalues --- 0.46782 0.47092 0.47696 0.47735 0.47855 Eigenvalues --- 0.48999 0.49511 0.49749 0.50414 0.52800 Eigenvalues --- 0.53740 0.54768 0.56101 0.57046 0.61493 Eigenvalues --- 0.64417 0.67887 1.26976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.65610649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46084 0.53916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 -0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 -0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 0.00000 -0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 -0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 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1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 0.00000 1.92252 A58 2.10813 0.00000 -0.00000 0.00000 -0.00000 2.10813 A59 2.25253 0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 -0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 -0.00000 0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 -0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 -0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 0.00000 2.10878 A73 2.07147 0.00000 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D7 1.40695 -0.00000 -0.00000 0.00000 0.00000 1.40695 D8 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 -0.00000 -0.00000 0.00000 0.00000 -0.99422 D11 1.08934 0.00000 0.00000 0.00000 0.00000 1.08934 D12 -3.13123 -0.00000 0.00000 0.00000 0.00000 -3.13123 D13 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 D14 -2.10352 0.00000 0.00000 0.00000 0.00000 -2.10352 D15 -0.04090 -0.00000 0.00000 0.00000 0.00000 -0.04090 D16 -0.00702 0.00000 -0.00000 0.00000 0.00000 -0.00702 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10159 -0.00000 -0.00000 -0.00000 -0.00000 -3.10159 D19 0.04681 -0.00000 0.00000 -0.00000 -0.00000 0.04681 D20 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D21 -3.12479 -0.00000 -0.00000 0.00000 -0.00000 -3.12479 D22 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D23 -3.13385 -0.00000 -0.00000 0.00000 -0.00000 -3.13385 D24 0.00415 -0.00000 -0.00000 0.00000 -0.00000 0.00415 D25 3.14043 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1.13893 -0.00000 -0.00000 -0.00000 -0.00000 1.13893 D44 -0.96180 -0.00000 -0.00000 -0.00000 -0.00000 -0.96180 D45 -0.95516 0.00000 0.00000 -0.00000 -0.00000 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00000 -0.00000 -3.03947 D47 1.14298 0.00000 0.00000 -0.00000 -0.00000 1.14298 D48 -3.08548 -0.00000 -0.00000 0.00000 0.00000 -3.08548 D49 0.06268 -0.00000 -0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 -0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 -0.00000 -0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 0.00000 -0.00000 0.00000 0.00000 -0.97456 D53 2.17360 0.00000 -0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 -0.00000 0.00000 0.00000 1.12464 D55 -0.97655 -0.00000 -0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 -0.00000 -0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 0.00000 -0.00000 0.00000 0.00000 -1.06628 D58 3.11571 0.00000 -0.00000 0.00000 0.00000 3.11571 D59 1.02455 0.00000 -0.00000 0.00000 0.00000 1.02455 D60 -3.11777 0.00000 -0.00000 0.00000 0.00000 -3.11777 D61 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0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D101 -3.13594 -0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 -0.00000 -0.00000 0.01397 D103 0.00488 0.00000 -0.00000 -0.00000 -0.00000 0.00488 D104 -3.12838 -0.00000 -0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.273572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721254 2.571822 2 9 0 -3.563304 -1.081502 1.750260 3 9 0 -7.003148 -1.086612 -1.416454 4 8 0 -0.861109 0.263008 -1.266422 5 7 0 -2.108788 2.032589 0.713264 6 7 0 1.543379 -1.030782 0.240100 7 7 0 -1.804674 2.730433 -0.400536 8 7 0 -3.487965 3.731867 0.714494 9 7 0 8.626440 0.976620 -1.667278 10 6 0 -1.548772 -0.219161 -0.143084 11 6 0 -0.888390 -1.573943 0.260459 12 6 0 -1.411874 0.799742 1.011140 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801922 -2.522867 -0.935996 15 6 0 0.473207 -1.397045 0.874664 16 6 0 -3.961895 -0.872438 0.475509 17 6 0 -3.506025 -0.265234 -1.770078 18 6 0 2.642916 -0.977245 1.065333 19 6 0 -5.298926 -1.091086 0.190671 20 6 0 -4.839359 -0.472341 -2.107387 21 6 0 -3.115102 2.640406 1.360347 22 6 0 2.394473 -1.319068 2.371414 23 6 0 -5.715843 -0.882088 -1.115282 24 6 0 3.936044 -0.568144 0.499412 25 6 0 -2.661443 3.737620 -0.355488 26 6 0 5.118846 -0.609071 1.251253 27 6 0 3.995102 -0.122697 -0.828445 28 6 0 6.325095 -0.212486 0.699458 29 6 0 5.196980 0.275513 -1.390839 30 6 0 6.371534 0.234054 -0.628598 31 6 0 7.614821 0.643492 -1.202013 32 1 0 -1.536543 -2.017188 1.023379 33 1 0 -0.351216 1.024851 1.150450 34 1 0 -1.821697 0.405577 1.941212 35 1 0 -0.139624 -2.106771 -1.696430 36 1 0 -1.790440 -2.680093 -1.375166 37 1 0 -0.406722 -3.491411 -0.618866 38 1 0 -1.041923 1.220485 -1.327641 39 1 0 -2.795741 0.047121 -2.527377 40 1 0 -5.987951 -1.412731 0.962343 41 1 0 -5.199578 -0.321590 -3.118695 42 1 0 -3.531525 2.262184 2.283740 43 1 0 3.077078 -1.351396 3.208470 44 1 0 -2.680757 4.500101 -1.121953 45 1 0 5.103981 -0.961213 2.277594 46 1 0 3.079651 -0.093541 -1.408882 47 1 0 7.235633 -0.248715 1.287996 48 1 0 5.233711 0.620621 -2.418720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067109 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118503 4.790245 7 N 5.927958 4.716943 6.528863 2.779975 1.349082 8 N 7.147258 4.924125 6.333656 4.780939 2.188533 9 N 9.349039 12.825961 15.767177 9.522789 11.046591 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665053 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113239 6.383485 2.806027 5.017981 15 C 1.748712 4.142422 7.825693 3.020004 4.295944 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244771 9.960812 4.387881 5.635756 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947528 3.769021 6.059554 4.199098 1.341949 22 C 1.711967 5.994779 10.134953 5.131825 5.853411 23 C 7.483952 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620261 11.117791 5.178964 6.584037 25 C 7.067920 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546684 7.714045 27 C 4.969549 8.043539 11.056057 4.891153 6.654291 28 C 6.078417 9.981974 13.523433 7.465408 8.727596 29 C 6.287438 9.404816 12.275959 6.059379 7.803128 30 C 6.763992 10.300031 13.462800 7.260770 8.772182 31 C 8.189153 11.689396 14.721557 8.484710 10.007319 32 H 2.771178 2.347685 6.058261 3.301317 4.101747 33 H 3.279890 3.887673 7.436093 2.584892 2.072613 34 H 3.390627 2.298056 6.352006 3.351413 2.058505 35 H 4.375477 4.965121 6.944571 2.514219 5.178661 36 H 4.786860 3.932789 5.450983 3.088256 5.164519 37 H 3.825536 4.624330 7.066261 3.836855 5.931793 38 H 5.200377 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849644 3.386126 6.079312 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175781 6.676122 44 H 8.004258 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684145 12.658763 7.045641 7.964547 46 H 4.894649 7.421933 10.131588 3.959420 5.995317 47 H 6.780631 10.840861 14.517542 8.505536 9.636019 48 H 7.110597 9.882564 12.395963 6.213091 8.106495 6 7 8 9 10 6 N 0.000000 7 N 5.076083 0.000000 8 N 6.944227 2.253803 0.000000 9 N 7.605097 10.653105 12.650021 0.000000 10 C 3.219776 2.971847 4.484031 10.357992 0.000000 11 C 2.491774 4.450184 5.925838 10.037606 1.560251 12 C 3.560736 2.423776 3.604928 10.391004 1.545683 13 C 4.661746 3.413566 4.376850 11.802350 1.533383 14 C 3.018271 5.374885 7.004330 10.083412 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289724 4.634797 12.902586 2.575382 17 C 5.488475 3.707325 4.706404 12.196289 2.545599 18 C 1.375811 5.972999 7.738639 6.862019 4.427777 19 C 6.842750 5.211846 5.178306 14.200113 3.864622 20 C 6.823628 4.730794 5.240672 13.550680 3.840644 21 C 6.036060 2.196824 1.321908 12.239220 3.590379 22 C 2.313000 6.458715 7.928455 7.772942 4.804339 23 C 7.386168 5.372002 5.440597 14.472753 4.330026 24 C 2.450739 6.681794 8.582090 5.392648 5.533335 25 C 6.385367 1.323068 1.352047 11.694453 4.115735 26 C 3.739550 7.862304 9.654483 4.830679 6.823000 27 C 2.824420 6.477720 8.557722 4.833367 5.586910 28 C 4.872928 8.715728 10.576119 3.508789 7.918820 29 C 4.208939 7.485352 9.581601 3.511291 6.877991 30 C 5.066115 8.551860 10.547431 2.591305 7.948105 31 C 6.461059 9.681145 11.682589 1.162248 9.264822 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940043 2.725272 4.166195 9.409582 2.157530 34 H 4.034929 3.299853 3.917332 11.068463 2.192961 35 H 2.782158 5.277336 7.149380 9.292579 2.821640 36 H 4.055079 5.497627 6.954243 11.043924 2.762719 37 H 3.255059 6.380696 7.965403 10.132151 3.498323 38 H 3.769589 1.929055 4.057151 9.677400 1.932008 39 H 5.258209 3.564523 4.956435 11.492169 2.703829 40 H 7.575517 6.043430 5.725229 15.040091 4.727884 41 H 7.566501 5.313060 5.835535 13.962476 4.710960 42 H 6.385510 3.225927 2.150441 12.848320 3.997232 43 H 3.356522 7.315583 8.669444 7.745192 5.823517 44 H 7.091487 2.102306 2.148093 11.856012 4.950860 45 H 4.102938 8.278293 9.914121 5.632489 7.118247 46 H 2.440839 5.731337 7.891517 5.654987 4.800033 47 H 5.840503 9.667142 11.452925 3.488472 8.900260 48 H 4.838905 7.619924 9.775710 3.493138 7.203181 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898385 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162066 21 C 4.891701 2.531991 3.598996 6.106012 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543754 7.031995 5.322562 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164376 6.685260 8.328177 6.595617 4.727016 27 C 5.209637 5.785356 7.039577 5.365056 4.114400 28 C 7.353955 7.809126 9.428932 7.668569 5.973146 29 C 6.571072 7.051331 8.307922 6.635106 5.499453 30 C 7.534306 7.974345 9.425679 7.691136 6.301630 31 C 8.908447 9.295357 10.723862 8.996563 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903507 6.380764 5.604760 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352383 6.867403 8.598837 6.902580 4.858212 46 H 4.552322 5.179600 6.189216 4.603461 3.702331 47 H 8.295288 8.715233 10.415141 8.644085 6.871674 48 H 7.033792 7.480629 8.555443 6.964829 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288954 6.806557 4.478981 4.968646 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154905 25 C 4.861518 4.328651 7.237743 5.529106 5.053339 26 C 9.117620 9.145220 2.510049 10.482707 10.510233 27 C 8.097914 7.561342 2.478921 9.399752 8.933400 28 C 10.310570 10.136682 3.778513 11.668277 11.514814 29 C 9.417326 8.728031 3.758380 10.702001 10.089639 30 C 10.450987 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172362 5.699779 13.103938 12.536800 32 H 2.737325 3.840782 4.307101 3.963155 4.805917 33 H 4.134278 4.488499 3.602841 5.466096 5.744433 34 H 2.891722 4.130450 4.755222 4.170793 5.125249 35 H 4.566252 3.837882 4.079913 5.586696 4.992770 36 H 3.377548 2.988433 5.339510 4.157675 3.834869 37 H 4.549279 4.619436 4.296259 5.509136 5.565855 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644279 4.777230 7.078287 4.330019 5.335734 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749554 4.879503 7.945253 6.311828 5.509612 45 H 9.243673 9.539404 2.743478 10.610965 10.878283 46 H 7.330824 6.597808 2.663345 8.588028 7.958776 47 H 11.244279 11.168496 4.655468 12.610666 12.545281 48 H 9.755253 8.808431 4.626447 10.985231 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029966 8.838848 0.000000 24 C 7.794528 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590021 7.924475 0.000000 26 C 8.852621 3.030027 11.093489 1.402127 9.055840 27 C 7.936028 3.772587 9.744814 1.401826 7.709431 28 C 9.883982 4.412454 12.195321 2.423649 9.872899 29 C 9.069314 4.954925 10.977508 2.423791 8.649448 30 C 9.987127 5.218167 12.148552 2.801346 9.692484 31 C 11.210914 6.623673 13.417955 4.230402 10.765307 32 H 4.929359 4.213960 4.829997 5.685374 6.023661 33 H 3.208293 3.810973 6.127739 4.619750 3.868348 34 H 2.646651 4.575540 5.115135 6.014858 4.133100 35 H 6.382245 4.856900 5.738624 4.878541 6.504967 36 H 6.127436 5.779511 4.325408 6.384903 6.556327 37 H 6.989406 4.637623 5.936478 5.353097 7.577072 38 H 3.679610 5.651651 5.129467 5.596202 3.147045 39 H 4.684177 7.266564 3.374083 7.406547 4.284264 40 H 4.983933 8.500546 2.161516 9.970622 6.271239 41 H 5.760233 9.423687 2.143443 9.829094 5.527623 42 H 1.081255 6.924630 5.119672 8.182859 3.146343 43 H 7.595600 1.080581 9.809716 2.947931 8.457571 44 H 3.131922 8.474922 6.178976 8.491054 1.081304 45 H 9.020328 2.734647 11.339596 2.163448 9.450606 46 H 7.315604 4.032620 8.835651 2.144818 6.981948 47 H 10.746626 5.075065 13.187784 3.407519 10.795556 48 H 9.384219 5.896528 11.128783 3.407726 8.735335 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709767 4.911555 6.804964 6.148344 6.998981 34 H 7.048169 6.464149 8.264030 7.770541 8.588503 35 H 6.211557 4.667537 7.149909 5.852179 7.001064 36 H 7.676291 6.349147 8.732415 7.586823 8.698703 37 H 6.506698 5.546910 7.603071 6.796111 7.734593 38 H 6.924814 5.236884 7.774027 6.310379 7.511395 39 H 8.794846 7.002196 9.678301 8.076352 9.363719 40 H 11.139581 10.224111 12.374199 11.553801 12.569799 41 H 11.209325 9.477708 12.141182 10.556062 11.849049 42 H 9.172734 8.486664 10.285276 9.676579 10.519772 43 H 2.924134 4.318466 4.259327 5.319253 5.300017 44 H 9.621307 8.125485 10.326248 8.943053 10.019308 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314882 3.267285 0.000000 34 H 9.949087 2.606439 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976729 2.501385 4.709216 4.529978 1.776824 37 H 9.043375 2.479274 4.850792 4.872645 1.774743 38 H 8.676861 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295907 4.523060 4.587542 3.519187 40 H 13.926517 4.492675 6.144100 4.649956 6.461710 41 H 12.992839 5.783568 6.598873 6.127112 5.550932 42 H 11.790320 4.886869 3.595790 2.547121 6.814287 43 H 6.634986 5.148145 4.651365 5.356389 5.914034 44 H 10.994488 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913888 7.067269 6.678365 46 H 4.599323 5.561075 4.424006 5.957807 3.807822 47 H 2.672071 8.952575 7.694230 9.104396 8.170287 48 H 2.674057 8.040051 6.640315 8.296628 6.069027 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126646 4.676648 2.427349 0.000000 40 H 4.968828 6.162082 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391015 7.161939 4.508362 5.347404 4.613580 43 H 6.816735 5.600448 6.645077 8.327412 9.339357 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989383 6.720061 7.451822 9.301079 11.178761 46 H 5.514451 4.931981 4.326735 5.982562 9.464902 47 H 9.719775 8.518027 8.804434 10.736529 13.278711 48 H 7.830863 7.208520 6.397958 8.050640 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468837 7.588592 0.000000 44 H 5.794838 4.163030 9.281446 0.000000 45 H 11.648707 9.217499 2.264312 10.098763 0.000000 46 H 8.457015 7.930482 4.785618 7.373342 4.294283 47 H 13.193132 11.100803 4.711444 11.255839 2.455789 48 H 10.499107 10.081528 6.340755 8.909028 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980782487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2798 2614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2296 2161. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 -0.000001363 -0.000000921 2 9 0.000000163 -0.000001163 -0.000000318 3 9 -0.000000027 0.000000360 -0.000000128 4 8 -0.000000098 0.000000660 0.000000253 5 7 -0.000000016 -0.000000444 0.000001139 6 7 0.000000092 -0.000000050 -0.000000594 7 7 -0.000000273 0.000000103 0.000001750 8 7 -0.000000273 -0.000000495 0.000002285 9 7 -0.000000110 0.000001409 0.000000049 10 6 -0.000000006 0.000000004 0.000000024 11 6 0.000000094 -0.000000202 -0.000000760 12 6 -0.000000002 -0.000000606 0.000000588 13 6 -0.000000006 0.000000064 -0.000000017 14 6 0.000000080 0.000000455 -0.000001268 15 6 0.000000100 -0.000000460 -0.000000734 16 6 0.000000090 -0.000000487 -0.000000204 17 6 -0.000000090 0.000000754 0.000000115 18 6 0.000000149 -0.000000441 -0.000000603 19 6 0.000000054 -0.000000417 -0.000000235 20 6 -0.000000095 0.000000861 0.000000078 21 6 -0.000000025 -0.000001038 0.000001717 22 6 0.000000207 -0.000001146 -0.000000840 23 6 -0.000000019 0.000000270 -0.000000082 24 6 0.000000048 -0.000000052 -0.000000508 25 6 -0.000000095 -0.000000066 0.000002169 26 6 0.000000101 -0.000000396 -0.000000599 27 6 -0.000000013 0.000000680 -0.000000241 28 6 0.000000068 -0.000000002 -0.000000530 29 6 -0.000000040 0.000001049 -0.000000057 30 6 -0.000000001 0.000000717 -0.000000229 31 6 -0.000000321 0.000001010 0.000000050 32 1 0.000000172 -0.000000653 -0.000000951 33 1 -0.000000013 -0.000000663 0.000000627 34 1 0.000000089 -0.000001167 0.000000385 35 1 0.000000017 0.000000906 -0.000001086 36 1 0.000000069 0.000000636 -0.000001298 37 1 0.000000160 0.000000303 -0.000001822 38 1 -0.000000148 0.000000629 0.000000770 39 1 -0.000000165 0.000001202 0.000000247 40 1 0.000000134 -0.000000873 -0.000000358 41 1 -0.000000169 0.000001387 0.000000187 42 1 -0.000000025 -0.000001452 0.000001523 43 1 0.000000252 -0.000001573 -0.000000872 44 1 -0.000000347 0.000000467 0.000002658 45 1 0.000000189 -0.000000963 -0.000000771 46 1 -0.000000078 0.000000945 -0.000000176 47 1 0.000000066 -0.000000308 -0.000000516 48 1 -0.000000193 0.000001607 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000026 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 DE= 2.55D-11 DEPred=-1.27D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00126 0.00264 0.00297 0.00368 0.00563 Eigenvalues --- 0.00611 0.00980 0.01215 0.01484 0.01518 Eigenvalues --- 0.01806 0.01914 0.02005 0.02068 0.02074 Eigenvalues --- 0.02136 0.02144 0.02173 0.02175 0.02185 Eigenvalues --- 0.02200 0.02207 0.02212 0.02239 0.02249 Eigenvalues --- 0.02264 0.02278 0.02279 0.02306 0.02463 Eigenvalues --- 0.02502 0.02519 0.02720 0.02904 0.03925 Eigenvalues --- 0.04873 0.04966 0.05425 0.05561 0.05634 Eigenvalues --- 0.05715 0.05868 0.06078 0.06565 0.06619 Eigenvalues --- 0.06991 0.08252 0.08455 0.09331 0.12470 Eigenvalues --- 0.14703 0.15075 0.15418 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16014 0.16018 Eigenvalues --- 0.16085 0.16094 0.16211 0.17083 0.17187 Eigenvalues --- 0.17837 0.19029 0.20668 0.22075 0.22332 Eigenvalues --- 0.22753 0.23181 0.23302 0.23939 0.24185 Eigenvalues --- 0.24439 0.24742 0.24952 0.25038 0.25185 Eigenvalues --- 0.25382 0.25747 0.25889 0.26832 0.27245 Eigenvalues --- 0.28246 0.28846 0.29731 0.31054 0.31673 Eigenvalues --- 0.32342 0.33193 0.33811 0.34457 0.34505 Eigenvalues --- 0.34536 0.34577 0.34785 0.35318 0.35402 Eigenvalues --- 0.35414 0.35466 0.35483 0.35543 0.35560 Eigenvalues --- 0.35628 0.35634 0.35866 0.36017 0.36081 Eigenvalues --- 0.36291 0.41343 0.42235 0.42515 0.42992 Eigenvalues --- 0.43072 0.45066 0.45125 0.45702 0.46416 Eigenvalues --- 0.46776 0.47002 0.47666 0.47718 0.47814 Eigenvalues --- 0.49000 0.49392 0.49686 0.50356 0.52559 Eigenvalues --- 0.53649 0.54569 0.55930 0.57013 0.61416 Eigenvalues --- 0.64341 0.67664 1.26754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-7.80863178D-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= 1.25853805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000019 0.000004 NO Predicted change in Energy=-4.317921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721242 2.571829 2 9 0 -3.563304 -1.081496 1.750262 3 9 0 -7.003145 -1.086622 -1.416457 4 8 0 -0.861107 0.263008 -1.266420 5 7 0 -2.108791 2.032592 0.713259 6 7 0 1.543380 -1.030781 0.240103 7 7 0 -1.804676 2.730434 -0.400542 8 7 0 -3.487973 3.731865 0.714481 9 7 0 8.626440 0.976617 -1.667280 10 6 0 -1.548771 -0.219160 -0.143082 11 6 0 -0.888389 -1.573940 0.260465 12 6 0 -1.411875 0.799747 1.011139 13 6 0 -3.027570 -0.455755 -0.472381 14 6 0 -0.801921 -2.522868 -0.935987 15 6 0 0.473208 -1.397040 0.874669 16 6 0 -3.961895 -0.872436 0.475509 17 6 0 -3.506022 -0.265239 -1.770078 18 6 0 2.642918 -0.977243 1.065335 19 6 0 -5.298925 -1.091088 0.190671 20 6 0 -4.839355 -0.472350 -2.107389 21 6 0 -3.115109 2.640407 1.360339 22 6 0 2.394474 -1.319058 2.371418 23 6 0 -5.715840 -0.882094 -1.115284 24 6 0 3.936045 -0.568145 0.499413 25 6 0 -2.661449 3.737618 -0.355499 26 6 0 5.118853 -0.609107 1.251242 27 6 0 3.995096 -0.122663 -0.828433 28 6 0 6.325103 -0.212522 0.699446 29 6 0 5.196974 0.275546 -1.390828 30 6 0 6.371534 0.234052 -0.628599 31 6 0 7.614821 0.643490 -1.202014 32 1 0 -1.536543 -2.017183 1.023386 33 1 0 -0.351218 1.024857 1.150450 34 1 0 -1.821699 0.405584 1.941213 35 1 0 -0.139623 -2.106773 -1.696423 36 1 0 -1.790439 -2.680096 -1.375157 37 1 0 -0.406719 -3.491410 -0.618855 38 1 0 -1.041923 1.220485 -1.327642 39 1 0 -2.795738 0.047115 -2.527377 40 1 0 -5.987950 -1.412731 0.962343 41 1 0 -5.199574 -0.321602 -3.118697 42 1 0 -3.531533 2.262186 2.283731 43 1 0 3.077079 -1.351380 3.208474 44 1 0 -2.680763 4.500097 -1.121965 45 1 0 5.103993 -0.961279 2.277572 46 1 0 3.079640 -0.093481 -1.408861 47 1 0 7.235646 -0.248780 1.287974 48 1 0 5.233700 0.620680 -2.418700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735254 4.675536 0.000000 4 O 4.608803 4.267309 6.290360 0.000000 5 N 5.067108 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705768 3.118503 4.790248 7 N 5.927957 4.716942 6.528864 2.779974 1.349082 8 N 7.147258 4.924121 6.333652 4.780937 2.188533 9 N 9.349038 12.825962 15.767174 9.522788 11.046594 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359228 2.388828 3.834250 12 C 3.665052 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915701 4.113238 6.383481 2.806028 5.017981 15 C 1.748712 4.142422 7.825693 3.020003 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244773 9.960812 4.387880 5.635760 19 C 6.524279 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947528 3.769017 6.059551 4.199096 1.341949 22 C 1.711967 5.994781 10.134953 5.131824 5.853413 23 C 7.483952 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620263 11.117790 5.178963 6.584042 25 C 7.067919 5.335863 6.576416 4.017950 2.086813 26 C 4.704571 8.709307 12.421251 6.546689 7.714067 27 C 4.969548 8.043534 11.056052 4.891144 6.654275 28 C 6.078417 9.981980 13.523434 7.465412 8.727617 29 C 6.287437 9.404812 12.275954 6.059372 7.803114 30 C 6.763992 10.300032 13.462798 7.260769 8.772186 31 C 8.189152 11.689397 14.721555 8.484708 10.007322 32 H 2.771180 2.347684 6.058260 3.301317 4.101746 33 H 3.279889 3.887673 7.436093 2.584891 2.072613 34 H 3.390626 2.298056 6.352008 3.351413 2.058506 35 H 4.375478 4.965120 6.944567 2.514220 5.178661 36 H 4.786861 3.932787 5.450979 3.088258 5.164518 37 H 3.825537 4.624330 7.066258 3.836856 5.931793 38 H 5.200376 4.596735 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319357 3.862090 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849644 3.386121 6.079308 4.871494 2.131499 43 H 2.447902 6.803963 11.093737 6.175779 6.676122 44 H 8.004256 6.338987 7.069734 4.613560 3.127904 45 H 4.436945 8.684155 12.658765 7.045650 7.964583 46 H 4.894648 7.421923 10.131581 3.959402 5.995281 47 H 6.780631 10.840870 14.517544 8.505543 9.636050 48 H 7.110596 9.882557 12.395956 6.213079 8.106468 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944231 2.253803 0.000000 9 N 7.605097 10.653107 12.650027 0.000000 10 C 3.219776 2.971847 4.484029 10.357992 0.000000 11 C 2.491774 4.450184 5.925836 10.037605 1.560251 12 C 3.560739 2.423776 3.604928 10.391005 1.545683 13 C 4.661746 3.413566 4.376846 11.802349 1.533383 14 C 3.018269 5.374886 7.004328 10.083411 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512580 4.289724 4.634793 12.902586 2.575382 17 C 5.488474 3.707325 4.706400 12.196287 2.545599 18 C 1.375811 5.973002 7.738644 6.862018 4.427778 19 C 6.842749 5.211846 5.178302 14.200112 3.864622 20 C 6.823626 4.730795 5.240669 13.550677 3.840644 21 C 6.036064 2.196824 1.321908 12.239226 3.590378 22 C 2.313000 6.458716 7.928459 7.772941 4.804339 23 C 7.386167 5.372003 5.440593 14.472751 4.330026 24 C 2.450739 6.681798 8.582097 5.392648 5.533336 25 C 6.385370 1.323068 1.352047 11.694457 4.115733 26 C 3.739548 7.862327 9.654512 4.830679 6.823006 27 C 2.824422 6.477701 8.557704 4.833366 5.586903 28 C 4.872927 8.715749 10.576147 3.508789 7.918825 29 C 4.208940 7.485336 9.581585 3.511291 6.877985 30 C 5.066115 8.551863 10.547438 2.591305 7.948105 31 C 6.461059 9.681148 11.682596 1.162248 9.264822 32 H 3.327528 4.963802 6.079068 10.931091 2.143289 33 H 2.940047 2.725272 4.166196 9.409584 2.157530 34 H 4.034931 3.299853 3.917332 11.068465 2.192961 35 H 2.782156 5.277336 7.149377 9.292578 2.821639 36 H 4.055077 5.497627 6.954240 11.043924 2.762719 37 H 3.255056 6.380696 7.965401 10.132149 3.498323 38 H 3.769591 1.929055 4.057149 9.677400 1.932008 39 H 5.258208 3.564524 4.956433 11.492166 2.703829 40 H 7.575516 6.043430 5.725224 15.040090 4.727884 41 H 7.566498 5.313061 5.835532 13.962473 4.710959 42 H 6.385514 3.225927 2.150441 12.848326 3.997229 43 H 3.356522 7.315582 8.669446 7.745189 5.823517 44 H 7.091489 2.102306 2.148093 11.856016 4.950859 45 H 4.102935 8.278330 9.914169 5.632489 7.118257 46 H 2.440842 5.731296 7.891476 5.654987 4.800019 47 H 5.840501 9.667173 11.452966 3.488471 8.900269 48 H 4.838907 7.619892 9.775678 3.493137 7.203172 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834277 4.483823 17 C 3.561995 3.640716 1.396149 3.620050 4.910187 18 C 3.670693 4.427412 5.898386 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852051 5.820565 20 C 4.736071 4.805316 2.440510 4.677359 6.162065 21 C 4.891699 2.531991 3.598993 6.106010 5.423364 22 C 3.911302 4.563769 6.183127 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183714 6.521457 24 C 4.933953 5.543758 7.031995 5.322559 3.580381 25 C 5.633453 3.472783 4.210948 6.556561 6.140366 26 C 6.164374 6.685277 8.328182 6.595606 4.727015 27 C 5.209638 5.785344 7.039572 5.365065 4.114400 28 C 7.353953 7.809140 9.428936 7.668559 5.973145 29 C 6.571074 7.051321 8.307917 6.635114 5.499453 30 C 7.534305 7.974348 9.425678 7.691134 6.301629 31 C 8.908447 9.295360 10.723861 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107019 35 H 2.161937 4.171016 3.544626 1.090888 2.736749 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741288 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461772 41 H 5.619021 5.714860 3.426162 5.380441 7.020256 42 H 5.078944 2.872484 3.903503 6.380761 5.604761 43 H 4.946234 5.441171 7.184538 5.796170 3.496981 44 H 6.482101 4.455649 5.010260 7.272322 6.979277 45 H 6.352379 6.867431 8.598844 6.902560 4.858209 46 H 4.552325 5.179573 6.189205 4.603482 3.702333 47 H 8.295286 8.715255 10.415148 8.644071 6.871673 48 H 7.033794 7.480610 8.555434 6.964844 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808522 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720221 4.288951 6.806562 4.478977 4.968643 22 C 6.648110 7.285492 1.372740 7.999752 8.550142 23 C 2.367919 2.385909 8.639038 1.386727 1.385781 24 C 7.903836 7.786316 1.469629 9.254916 9.154903 25 C 4.861516 4.328649 7.237747 5.529103 5.053338 26 C 9.117625 9.145223 2.510048 10.482711 10.510234 27 C 8.097909 7.561336 2.478921 9.399748 8.933395 28 C 10.310575 10.136683 3.778513 11.668280 11.514814 29 C 9.417322 8.728025 3.758380 10.701996 10.089634 30 C 10.450987 9.955822 4.270741 11.773989 11.330042 31 C 11.795442 11.172360 5.699778 13.103937 12.536798 32 H 2.737325 3.840782 4.307101 3.963154 4.805916 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891723 4.130452 4.755226 4.170795 5.125250 35 H 4.566250 3.837879 4.079912 5.586693 4.992766 36 H 3.377546 2.988432 5.339509 4.157672 3.834866 37 H 4.549277 4.619434 4.296256 5.509134 5.565853 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644274 4.777227 7.078293 4.330015 5.335730 43 H 7.566085 8.324837 2.218450 8.906871 9.576065 44 H 5.749551 4.879501 7.945257 6.311825 5.509610 45 H 9.243681 9.539408 2.743477 10.610972 10.878286 46 H 7.330814 6.597797 2.663345 8.588020 7.958767 47 H 11.244286 11.168500 4.655468 12.610671 12.545283 48 H 9.755245 8.808422 4.626447 10.985225 10.136965 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794535 2.538645 9.791052 0.000000 25 C 2.086570 7.653000 5.590020 7.924480 0.000000 26 C 8.852648 3.030028 11.093491 1.402126 9.055867 27 C 7.936013 3.772585 9.744809 1.401826 7.709412 28 C 9.884007 4.412454 12.195322 2.423649 9.872924 29 C 9.069300 4.954923 10.977503 2.423791 8.649431 30 C 9.987133 5.218166 12.148550 2.801345 9.692489 31 C 11.210920 6.623672 13.417953 4.230402 10.765311 32 H 4.929357 4.213961 4.829996 5.685374 6.023659 33 H 3.208294 3.810975 6.127739 4.619754 3.868348 34 H 2.646651 4.575542 5.115137 6.014861 4.133100 35 H 6.382243 4.856900 5.738620 4.878539 6.504966 36 H 6.127433 5.779511 4.325404 6.384902 6.556326 37 H 6.989404 4.637622 5.936475 5.353093 7.577071 38 H 3.679609 5.651651 5.129468 5.596203 3.147044 39 H 4.684176 7.266562 3.374083 7.406545 4.284262 40 H 4.983929 8.500548 2.161516 9.970623 6.271237 41 H 5.760231 9.423686 2.143443 9.829092 5.527623 42 H 1.081255 6.924635 5.119668 8.182866 3.146343 43 H 7.595602 1.080581 9.809717 2.947930 8.457571 44 H 3.131922 8.474924 6.178974 8.491059 1.081304 45 H 9.020371 2.734649 11.339600 2.163448 9.450650 46 H 7.315568 4.032618 8.835642 2.144818 6.981905 47 H 10.746663 5.075065 13.187787 3.407519 10.795594 48 H 9.384191 5.896526 11.128776 3.407725 8.735300 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806533 6.133308 8.072621 7.511676 8.386584 33 H 5.709788 4.911540 6.804981 6.148333 6.998985 34 H 7.048186 6.464139 8.264044 7.770532 8.588505 35 H 6.211546 4.667548 7.149899 5.852187 7.001063 36 H 7.676280 6.349156 8.732406 7.586830 8.698701 37 H 6.506680 5.546923 7.603055 6.796122 7.734590 38 H 6.924826 5.236871 7.774038 6.310367 7.511395 39 H 8.794847 7.002190 9.678302 8.076346 9.363716 40 H 11.139585 10.224107 12.374203 11.553797 12.569799 41 H 11.209325 9.477702 12.141181 10.556056 11.849045 42 H 9.172761 8.486649 10.285301 9.676567 10.519778 43 H 2.924136 4.318463 4.259328 5.319250 5.300015 44 H 9.621335 8.125464 10.326274 8.943034 10.019313 45 H 1.085173 3.402968 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314884 3.267285 0.000000 34 H 9.949089 2.606438 1.780764 0.000000 35 H 8.242559 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501384 4.709217 4.529978 1.776824 37 H 9.043372 2.479274 4.850793 4.872645 1.774743 38 H 8.676861 4.031684 2.579977 3.457966 3.467100 39 H 10.511516 4.295907 4.523060 4.587543 3.519185 40 H 13.926517 4.492674 6.144101 4.649958 6.461707 41 H 12.992836 5.783567 6.598873 6.127114 5.550928 42 H 11.790327 4.886866 3.595791 2.547121 6.814285 43 H 6.634984 5.148146 4.651365 5.356389 5.914035 44 H 10.994493 6.956056 4.761086 5.185180 7.101980 45 H 4.581163 6.839929 5.913922 7.067295 6.678346 46 H 4.599323 5.561079 4.423973 5.957784 3.807846 47 H 2.672070 8.952572 7.694256 9.104417 8.170273 48 H 2.674057 8.040054 6.640293 8.296611 6.069043 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126646 4.676646 2.427350 0.000000 40 H 4.968825 6.162080 6.053184 4.949699 0.000000 41 H 4.497180 6.266446 4.782465 2.502806 4.297323 42 H 6.391011 7.161936 4.508361 5.347401 4.613574 43 H 6.816736 5.600449 6.645075 8.327410 9.339359 44 H 7.239610 8.323976 3.672051 4.670916 7.088255 45 H 7.989365 6.720030 7.451842 9.301083 11.178768 46 H 5.514470 4.932011 4.326706 5.982551 9.464894 47 H 9.719762 8.518004 8.804450 10.736532 13.278717 48 H 7.830877 7.208541 6.397938 8.050631 11.895026 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468836 7.588595 0.000000 44 H 5.794836 4.163030 9.281446 0.000000 45 H 11.648708 9.217542 2.264319 10.098807 0.000000 46 H 8.457007 7.930449 4.785614 7.373297 4.294283 47 H 13.193132 11.100839 4.711446 11.255879 2.455790 48 H 10.499100 10.081503 6.340751 8.908991 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982446495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1305 821. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000198 -0.000001374 -0.000000993 2 9 0.000000119 -0.000001159 -0.000000331 3 9 -0.000000070 0.000000353 -0.000000136 4 8 -0.000000068 0.000000529 0.000000197 5 7 -0.000000147 -0.000000659 0.000001517 6 7 0.000000004 -0.000000026 -0.000000555 7 7 -0.000000153 0.000000151 0.000001579 8 7 -0.000000010 -0.000000690 0.000002213 9 7 -0.000000224 0.000001367 0.000000109 10 6 0.000000023 -0.000000087 0.000000078 11 6 0.000000081 -0.000000141 -0.000000704 12 6 0.000000060 -0.000000680 0.000000536 13 6 -0.000000044 0.000000086 -0.000000134 14 6 0.000000091 0.000000411 -0.000001296 15 6 0.000000209 -0.000000472 -0.000000727 16 6 0.000000054 -0.000000505 -0.000000112 17 6 -0.000000077 0.000000763 0.000000140 18 6 0.000000032 -0.000000457 -0.000000675 19 6 0.000000077 -0.000000414 -0.000000209 20 6 -0.000000152 0.000000855 0.000000083 21 6 -0.000000066 -0.000000875 0.000001571 22 6 0.000000228 -0.000001186 -0.000000741 23 6 0.000000066 0.000000297 -0.000000103 24 6 0.000000078 -0.000000060 -0.000000461 25 6 -0.000000467 0.000000253 0.000002298 26 6 0.000000231 -0.000000362 -0.000000563 27 6 -0.000000053 0.000000704 -0.000000395 28 6 -0.000000026 -0.000000044 -0.000000403 29 6 -0.000000068 0.000001022 -0.000000079 30 6 -0.000000034 0.000000709 -0.000000219 31 6 -0.000000070 0.000001106 -0.000000092 32 1 0.000000222 -0.000000637 -0.000000963 33 1 0.000000024 -0.000000633 0.000000648 34 1 0.000000067 -0.000001171 0.000000367 35 1 0.000000017 0.000000912 -0.000001090 36 1 0.000000073 0.000000639 -0.000001295 37 1 0.000000148 0.000000312 -0.000001826 38 1 -0.000000175 0.000000702 0.000000794 39 1 -0.000000138 0.000001211 0.000000238 40 1 0.000000140 -0.000000879 -0.000000351 41 1 -0.000000175 0.000001392 0.000000173 42 1 0.000000016 -0.000001415 0.000001455 43 1 0.000000297 -0.000001570 -0.000000843 44 1 -0.000000314 0.000000429 0.000002662 45 1 0.000000176 -0.000000935 -0.000000736 46 1 -0.000000078 0.000000918 -0.000000191 47 1 0.000000078 -0.000000282 -0.000000486 48 1 -0.000000203 0.000001593 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000043 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 DE= 1.46D-11 DEPred=-4.32D-12 R=-3.37D+00 Trust test=-3.37D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00209 0.00321 0.00359 0.00566 Eigenvalues --- 0.00622 0.00975 0.01227 0.01480 0.01526 Eigenvalues --- 0.01806 0.01915 0.01987 0.02068 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02201 0.02205 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02283 0.02308 0.02465 Eigenvalues --- 0.02503 0.02520 0.02722 0.02901 0.03923 Eigenvalues --- 0.04882 0.04974 0.05413 0.05563 0.05635 Eigenvalues --- 0.05715 0.05868 0.06099 0.06581 0.06618 Eigenvalues --- 0.06984 0.08257 0.08429 0.09336 0.12489 Eigenvalues --- 0.14764 0.15084 0.15400 0.15987 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16019 Eigenvalues --- 0.16083 0.16095 0.16211 0.17100 0.17163 Eigenvalues --- 0.17950 0.19010 0.20521 0.22071 0.22323 Eigenvalues --- 0.22755 0.23209 0.23268 0.23962 0.24186 Eigenvalues --- 0.24490 0.24756 0.24959 0.25035 0.25176 Eigenvalues --- 0.25388 0.25726 0.25895 0.26847 0.27294 Eigenvalues --- 0.28241 0.28845 0.29729 0.31109 0.31692 Eigenvalues --- 0.32350 0.33194 0.33807 0.34455 0.34504 Eigenvalues --- 0.34535 0.34587 0.34786 0.35296 0.35350 Eigenvalues --- 0.35405 0.35450 0.35472 0.35543 0.35574 Eigenvalues --- 0.35620 0.35641 0.35866 0.35987 0.36091 Eigenvalues --- 0.36280 0.41382 0.42257 0.42523 0.43033 Eigenvalues --- 0.43072 0.45059 0.45167 0.45708 0.46427 Eigenvalues --- 0.46753 0.46868 0.47661 0.47722 0.47779 Eigenvalues --- 0.49016 0.49329 0.49627 0.50424 0.52694 Eigenvalues --- 0.53706 0.54644 0.56111 0.57005 0.61347 Eigenvalues --- 0.64369 0.67768 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.34551942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19766810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64963 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.176738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721252 2.571817 2 9 0 -3.563306 -1.081513 1.750253 3 9 0 -7.003144 -1.086609 -1.416467 4 8 0 -0.861109 0.263023 -1.266415 5 7 0 -2.108795 2.032586 0.713283 6 7 0 1.543381 -1.030780 0.240096 7 7 0 -1.804684 2.730440 -0.400512 8 7 0 -3.487981 3.731858 0.714523 9 7 0 8.626450 0.976590 -1.667288 10 6 0 -1.548772 -0.219156 -0.143081 11 6 0 -0.888388 -1.573939 0.260453 12 6 0 -1.411877 0.799740 1.011150 13 6 0 -3.027571 -0.455750 -0.472383 14 6 0 -0.801918 -2.522855 -0.936009 15 6 0 0.473209 -1.397043 0.874658 16 6 0 -3.961896 -0.872441 0.475503 17 6 0 -3.506022 -0.265221 -1.770079 18 6 0 2.642918 -0.977242 1.065329 19 6 0 -5.298926 -1.091090 0.190661 20 6 0 -4.839355 -0.472329 -2.107392 21 6 0 -3.115114 2.640394 1.360369 22 6 0 2.394473 -1.319065 2.371411 23 6 0 -5.715841 -0.882084 -1.115291 24 6 0 3.936047 -0.568144 0.499409 25 6 0 -2.661458 3.737623 -0.355458 26 6 0 5.118838 -0.609010 1.251271 27 6 0 3.995117 -0.122763 -0.828469 28 6 0 6.325089 -0.212433 0.699474 29 6 0 5.196997 0.275438 -1.390866 30 6 0 6.371540 0.234039 -0.628605 31 6 0 7.614828 0.643469 -1.202022 32 1 0 -1.536540 -2.017190 1.023369 33 1 0 -0.351220 1.024851 1.150461 34 1 0 -1.821699 0.405567 1.941220 35 1 0 -0.139621 -2.106752 -1.696441 36 1 0 -1.790436 -2.680080 -1.375180 37 1 0 -0.406716 -3.491400 -0.618886 38 1 0 -1.041929 1.220500 -1.327629 39 1 0 -2.795738 0.047141 -2.527375 40 1 0 -5.987951 -1.412741 0.962330 41 1 0 -5.199573 -0.321572 -3.118699 42 1 0 -3.531536 2.262163 2.283758 43 1 0 3.077077 -1.351399 3.208466 44 1 0 -2.680775 4.500110 -1.121917 45 1 0 5.103963 -0.961093 2.277631 46 1 0 3.079675 -0.093651 -1.408922 47 1 0 7.235618 -0.248614 1.288028 48 1 0 5.233738 0.620494 -2.418764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067101 3.590059 6.182222 2.933816 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790252 7 N 5.927951 4.716941 6.528861 2.779976 1.349082 8 N 7.147249 4.924119 6.333650 4.780939 2.188533 9 N 9.349039 12.825971 15.767178 9.522796 11.046616 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101158 6.359229 2.388828 3.834250 12 C 3.665045 2.951954 6.380745 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905473 14 C 3.915703 4.113239 6.383483 2.806028 5.017981 15 C 1.748712 4.142425 7.825694 3.020003 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453940 17 C 6.246782 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244775 9.960813 4.387880 5.635759 19 C 6.524278 2.333408 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656905 21 C 5.947519 3.769015 6.059551 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131821 5.853407 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620266 11.117792 5.178965 6.584046 25 C 7.067913 5.335861 6.576412 4.017952 2.086814 26 C 4.704571 8.709298 12.421247 6.546674 7.714022 27 C 4.969551 8.043555 11.056062 4.891172 6.654343 28 C 6.078418 9.981973 13.523431 7.465401 8.727582 29 C 6.287440 9.404832 12.275964 6.059397 7.803179 30 C 6.763994 10.300039 13.462801 7.260775 8.772201 31 C 8.189154 11.689405 14.721559 8.484715 10.007342 32 H 2.771179 2.347687 6.058263 3.301317 4.101746 33 H 3.279882 3.887675 7.436093 2.584890 2.072613 34 H 3.390618 2.298058 6.352010 3.351413 2.058505 35 H 4.375480 4.965122 6.944568 2.514220 5.178662 36 H 4.786863 3.932788 5.450980 3.088258 5.164519 37 H 3.825542 4.624331 7.066259 3.836856 5.931793 38 H 5.200373 4.596734 6.392710 0.976322 2.441927 39 H 6.453550 4.490114 4.496863 2.319356 3.862091 40 H 6.927122 2.570883 2.606847 5.836095 5.194243 41 H 8.345638 5.192454 2.595332 4.753418 5.457019 42 H 5.849634 3.386119 6.079310 4.871495 2.131499 43 H 2.447901 6.803963 11.093737 6.175777 6.676119 44 H 8.004251 6.338985 7.069729 4.613563 3.127905 45 H 4.436945 8.684134 12.658759 7.045623 7.964495 46 H 4.894651 7.421958 10.131597 3.959457 5.995403 47 H 6.780631 10.840855 14.517537 8.505524 9.635987 48 H 7.110598 9.882586 12.395970 6.213119 8.106572 6 7 8 9 10 6 N 0.000000 7 N 5.076091 0.000000 8 N 6.944235 2.253803 0.000000 9 N 7.605097 10.653134 12.650057 0.000000 10 C 3.219778 2.971848 4.484030 10.357999 0.000000 11 C 2.491774 4.450186 5.925836 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391021 1.545683 13 C 4.661748 3.413565 4.376846 11.802355 1.533383 14 C 3.018268 5.374887 7.004329 10.083402 2.548246 15 C 1.296953 4.883746 6.482460 8.864026 2.551788 16 C 5.512582 4.289722 4.634791 12.902593 2.575382 17 C 5.488476 3.707324 4.706401 12.196292 2.545598 18 C 1.375811 5.973003 7.738644 6.862019 4.427778 19 C 6.842752 5.211843 5.178299 14.200118 3.864622 20 C 6.823628 4.730793 5.240668 13.550681 3.840644 21 C 6.036067 2.196824 1.321908 12.239251 3.590378 22 C 2.313000 6.458712 7.928452 7.772943 4.804337 23 C 7.386169 5.372000 5.440591 14.472755 4.330026 24 C 2.450739 6.681805 8.582102 5.392648 5.533338 25 C 6.385376 1.323068 1.352047 11.694489 4.115734 26 C 3.739552 7.862281 9.654457 4.830678 6.822992 27 C 2.824418 6.477778 8.557785 4.833366 5.586928 28 C 4.872930 8.715714 10.576104 3.508789 7.918815 29 C 4.208937 7.485411 9.581667 3.511291 6.878008 30 C 5.066115 8.551882 10.547459 2.591305 7.948111 31 C 6.461059 9.681171 11.682622 1.162248 9.264829 32 H 3.327528 4.963803 6.079067 10.931089 2.143288 33 H 2.940050 2.725273 4.166197 9.409601 2.157530 34 H 4.034933 3.299853 3.917331 11.068478 2.192961 35 H 2.782155 5.277338 7.149379 9.292569 2.821640 36 H 4.055076 5.497628 6.954240 11.043915 2.762719 37 H 3.255055 6.380697 7.965402 10.132135 3.498323 38 H 3.769595 1.929058 4.057151 9.677417 1.932007 39 H 5.258209 3.564524 4.956434 11.492171 2.703829 40 H 7.575519 6.043427 5.725221 15.040096 4.727884 41 H 7.566500 5.313059 5.835532 13.962476 4.710959 42 H 6.385516 3.225927 2.150441 12.848349 3.997229 43 H 3.356522 7.315581 8.669442 7.745195 5.823515 44 H 7.091496 2.102306 2.148093 11.856051 4.950860 45 H 4.102944 8.278241 9.914061 5.632487 7.118231 46 H 2.440833 5.731435 7.891618 5.654987 4.800065 47 H 5.840505 9.667108 11.452887 3.488471 8.900250 48 H 4.838901 7.620012 9.775809 3.493138 7.203206 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867301 2.484334 0.000000 16 C 3.159873 3.096078 1.394662 3.834279 4.483825 17 C 3.561996 3.640717 1.396149 3.620051 4.910187 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399726 2.449967 4.852053 5.820567 20 C 4.736072 4.805316 2.440510 4.677360 6.162066 21 C 4.891699 2.531991 3.598993 6.106011 5.423363 22 C 3.911301 4.563764 6.183125 4.754477 2.436720 23 C 5.067113 5.086687 2.796763 5.183716 6.521458 24 C 4.933953 5.543760 7.031998 5.322559 3.580382 25 C 5.633454 3.472784 4.210948 6.556562 6.140368 26 C 6.164379 6.685243 8.328172 6.595631 4.727018 27 C 5.209634 5.785395 7.039590 5.365031 4.114398 28 C 7.353957 7.809115 9.428929 7.668578 5.973147 29 C 6.571070 7.051368 8.307934 6.635083 5.499452 30 C 7.534305 7.974359 9.425683 7.691129 6.301630 31 C 8.908446 9.295373 10.723867 8.996554 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832220 4.230137 3.107018 35 H 2.161937 4.171016 3.544627 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404951 2.735696 3.771429 3.741289 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150161 5.083100 3.426089 5.633026 6.461774 41 H 5.619022 5.714861 3.426162 5.380442 7.020256 42 H 5.078944 2.872484 3.903504 6.380761 5.604760 43 H 4.946233 5.441168 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010260 7.272324 6.979279 45 H 6.352390 6.867364 8.598826 6.902609 4.858217 46 H 4.552316 5.179665 6.189238 4.603416 3.702328 47 H 8.295292 8.715209 10.415133 8.644102 6.871676 48 H 7.033787 7.480684 8.555461 6.964793 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384410 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720219 4.288952 6.806561 4.478976 4.968643 22 C 6.648110 7.285490 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386728 1.385781 24 C 7.903839 7.786317 1.469629 9.254919 9.154905 25 C 4.861514 4.328648 7.237748 5.529100 5.053335 26 C 9.117616 9.145215 2.510049 10.482704 10.510228 27 C 8.097927 7.561351 2.478922 9.399762 8.933406 28 C 10.310568 10.136677 3.778514 11.668275 11.514810 29 C 9.417339 8.728039 3.758380 10.702010 10.089645 30 C 10.450992 9.955826 4.270742 11.773994 11.330046 31 C 11.795449 11.172364 5.699779 13.103943 12.536801 32 H 2.737327 3.840783 4.307101 3.963157 4.805918 33 H 4.134279 4.488498 3.602844 5.466097 5.744433 34 H 2.891724 4.130453 4.755224 4.170797 5.125252 35 H 4.566251 3.837879 4.079913 5.586694 4.992767 36 H 3.377547 2.988432 5.339510 4.157673 3.834867 37 H 4.549279 4.619435 4.296258 5.509135 5.565854 38 H 4.019688 2.911166 4.912679 5.076483 4.230147 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644274 4.777229 7.078290 4.330015 5.335732 43 H 7.566084 8.324836 2.218451 8.906870 9.576065 44 H 5.749549 4.879500 7.945259 6.311822 5.509608 45 H 9.243664 9.539395 2.743480 10.610959 10.878276 46 H 7.330845 6.597824 2.663345 8.588044 7.958787 47 H 11.244273 11.168488 4.655468 12.610661 12.545274 48 H 9.755271 8.808444 4.626447 10.985246 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794539 2.538646 9.791055 0.000000 25 C 2.086570 7.652995 5.590016 7.924488 0.000000 26 C 8.852597 3.030025 11.093486 1.402127 9.055815 27 C 7.936084 3.772590 9.744821 1.401826 7.709495 28 C 9.883968 4.412454 12.195318 2.423649 9.872884 29 C 9.069371 4.954927 10.977514 2.423792 8.649515 30 C 9.987150 5.218169 12.148554 2.801346 9.692511 31 C 11.210942 6.623675 13.417957 4.230402 10.765339 32 H 4.929356 4.213960 4.829999 5.685374 6.023660 33 H 3.208294 3.810969 6.127739 4.619758 3.868349 34 H 2.646650 4.575536 5.115138 6.014863 4.133100 35 H 6.382244 4.856902 5.738621 4.878539 6.504968 36 H 6.127433 5.779513 4.325406 6.384901 6.556327 37 H 6.989404 4.637626 5.936477 5.353092 7.577072 38 H 3.679610 5.651649 5.129464 5.596209 3.147046 39 H 4.684177 7.266560 3.374083 7.406546 4.284263 40 H 4.983927 8.500548 2.161516 9.970626 6.271233 41 H 5.760231 9.423685 2.143443 9.829093 5.527621 42 H 1.081255 6.924626 5.119669 8.182868 3.146343 43 H 7.595597 1.080581 9.809717 2.947933 8.457569 44 H 3.131922 8.474920 6.178970 8.491068 1.081304 45 H 9.020272 2.734644 11.339591 2.163449 9.450548 46 H 7.315694 4.032624 8.835663 2.144818 6.982052 47 H 10.746592 5.075063 13.187778 3.407519 10.795519 48 H 9.384304 5.896531 11.128793 3.407726 8.735436 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133302 8.072625 7.511671 8.386584 33 H 5.709745 4.911602 6.804951 6.148388 6.998997 34 H 7.048152 6.464183 8.264019 7.770574 8.588515 35 H 6.211572 4.667510 7.149918 5.852154 7.001057 36 H 7.676304 6.349125 8.732423 7.586801 8.698696 37 H 6.506720 5.546871 7.603085 6.796074 7.734581 38 H 6.924801 5.236921 7.774020 6.310415 7.511408 39 H 8.794839 7.002204 9.678296 8.076359 9.363719 40 H 11.139579 10.224122 12.374198 11.553811 12.569804 41 H 11.209320 9.477711 12.141178 10.556065 11.849048 42 H 9.172710 8.486715 10.285262 9.676633 10.519793 43 H 2.924131 4.318471 4.259327 5.319259 5.300020 44 H 9.621282 8.125552 10.326233 8.943124 10.019337 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314899 3.267285 0.000000 34 H 9.949101 2.606438 1.780764 0.000000 35 H 8.242551 3.058884 4.237518 4.730085 0.000000 36 H 9.976721 2.501385 4.709216 4.529978 1.776824 37 H 9.043360 2.479274 4.850793 4.872645 1.774743 38 H 8.676876 4.031683 2.579978 3.457966 3.467101 39 H 10.511520 4.295908 4.523059 4.587543 3.519185 40 H 13.926522 4.492677 6.144102 4.649960 6.461708 41 H 12.992838 5.783569 6.598872 6.127115 5.550928 42 H 11.790346 4.886865 3.595791 2.547120 6.814285 43 H 6.634989 5.148144 4.651362 5.356384 5.914036 44 H 10.994523 6.956057 4.761087 5.185180 7.101983 45 H 4.581162 6.839941 5.913840 7.067230 6.678395 46 H 4.599323 5.561069 4.424085 5.957863 3.807769 47 H 2.672071 8.952579 7.694202 9.104373 8.170305 48 H 2.674057 8.040045 6.640378 8.296676 6.068987 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126646 4.676647 2.427346 0.000000 40 H 4.968826 6.162082 6.053182 4.949699 0.000000 41 H 4.497181 6.266447 4.782460 2.502806 4.297323 42 H 6.391011 7.161936 4.508361 5.347403 4.613575 43 H 6.816736 5.600450 6.645076 8.327409 9.339359 44 H 7.239611 8.323978 3.672053 4.670917 7.088251 45 H 7.989411 6.720108 7.451794 9.301069 11.178755 46 H 5.514411 4.931914 4.326802 5.982577 9.464918 47 H 9.719792 8.518054 8.804415 10.736520 13.278707 48 H 7.830828 7.208464 6.398013 8.050652 11.895047 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468835 7.588589 0.000000 44 H 5.794834 4.163030 9.281445 0.000000 45 H 11.648701 9.217443 2.264301 10.098703 0.000000 46 H 8.457023 7.930564 4.785625 7.373452 4.294284 47 H 13.193125 11.100769 4.711441 11.255801 2.455787 48 H 10.499113 10.081607 6.340762 8.909138 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6977781465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2986. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3389 455. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 -0.000001326 -0.000000987 2 9 0.000000205 -0.000001135 -0.000000385 3 9 -0.000000085 0.000000356 -0.000000136 4 8 -0.000000138 0.000000694 0.000000169 5 7 -0.000000230 -0.000000411 0.000001139 6 7 0.000000192 -0.000000069 -0.000000598 7 7 -0.000000100 0.000000104 0.000001542 8 7 -0.000000220 -0.000000551 0.000002224 9 7 -0.000000120 0.000001409 0.000000045 10 6 0.000000075 -0.000000063 0.000000091 11 6 0.000000122 -0.000000171 -0.000000741 12 6 0.000000008 -0.000000629 0.000000487 13 6 -0.000000018 0.000000084 0.000000024 14 6 0.000000062 0.000000461 -0.000001247 15 6 0.000000030 -0.000000454 -0.000000668 16 6 0.000000121 -0.000000525 -0.000000098 17 6 -0.000000095 0.000000771 0.000000093 18 6 0.000000160 -0.000000383 -0.000000607 19 6 -0.000000029 -0.000000401 -0.000000322 20 6 -0.000000168 0.000000837 0.000000089 21 6 0.000000008 -0.000000948 0.000001804 22 6 0.000000239 -0.000001160 -0.000000832 23 6 0.000000102 0.000000282 -0.000000050 24 6 0.000000018 -0.000000053 -0.000000562 25 6 -0.000000162 -0.000000135 0.000002348 26 6 0.000000052 -0.000000411 -0.000000630 27 6 -0.000000070 0.000000649 -0.000000078 28 6 0.000000076 -0.000000006 -0.000000533 29 6 -0.000000051 0.000001071 -0.000000059 30 6 -0.000000063 0.000000682 -0.000000182 31 6 -0.000000160 0.000001067 -0.000000011 32 1 0.000000138 -0.000000690 -0.000000946 33 1 -0.000000031 -0.000000630 0.000000638 34 1 0.000000053 -0.000001200 0.000000409 35 1 0.000000016 0.000000913 -0.000001084 36 1 0.000000043 0.000000633 -0.000001316 37 1 0.000000165 0.000000295 -0.000001819 38 1 -0.000000060 0.000000685 0.000000773 39 1 -0.000000160 0.000001187 0.000000249 40 1 0.000000157 -0.000000870 -0.000000361 41 1 -0.000000156 0.000001387 0.000000206 42 1 -0.000000063 -0.000001463 0.000001545 43 1 0.000000254 -0.000001568 -0.000000890 44 1 -0.000000327 0.000000431 0.000002650 45 1 0.000000177 -0.000000992 -0.000000776 46 1 -0.000000089 0.000000944 -0.000000187 47 1 0.000000081 -0.000000303 -0.000000524 48 1 -0.000000180 0.000001608 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000729 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 0.000000047 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 DE= 8.64D-12 DEPred=-2.18D-11 R=-3.97D-01 Trust test=-3.97D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00144 0.00249 0.00302 0.00363 0.00568 Eigenvalues --- 0.00621 0.00979 0.01218 0.01478 0.01523 Eigenvalues --- 0.01806 0.01914 0.02003 0.02068 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02250 Eigenvalues --- 0.02265 0.02278 0.02281 0.02307 0.02461 Eigenvalues --- 0.02503 0.02520 0.02722 0.02901 0.03923 Eigenvalues --- 0.04871 0.04969 0.05421 0.05562 0.05635 Eigenvalues --- 0.05714 0.05859 0.06062 0.06553 0.06617 Eigenvalues --- 0.06982 0.08255 0.08425 0.09333 0.12483 Eigenvalues --- 0.14702 0.15058 0.15381 0.15986 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16014 0.16019 Eigenvalues --- 0.16089 0.16094 0.16208 0.17077 0.17182 Eigenvalues --- 0.17911 0.19024 0.20556 0.22075 0.22328 Eigenvalues --- 0.22757 0.23199 0.23275 0.23959 0.24179 Eigenvalues --- 0.24476 0.24760 0.24957 0.25032 0.25186 Eigenvalues --- 0.25392 0.25747 0.25895 0.26857 0.27281 Eigenvalues --- 0.28233 0.28830 0.29737 0.31108 0.31691 Eigenvalues --- 0.32369 0.33183 0.33835 0.34457 0.34505 Eigenvalues --- 0.34541 0.34575 0.34785 0.35325 0.35393 Eigenvalues --- 0.35408 0.35461 0.35472 0.35541 0.35572 Eigenvalues --- 0.35620 0.35640 0.35868 0.36008 0.36090 Eigenvalues --- 0.36292 0.41388 0.42267 0.42518 0.43002 Eigenvalues --- 0.43073 0.44939 0.45148 0.45710 0.46414 Eigenvalues --- 0.46771 0.46953 0.47674 0.47718 0.47812 Eigenvalues --- 0.49007 0.49385 0.49636 0.50399 0.52696 Eigenvalues --- 0.53691 0.54700 0.55992 0.57026 0.61404 Eigenvalues --- 0.64319 0.67520 1.26794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.09498517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43632785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87441 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 -0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79618 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40694 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 -0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 -0.00000 -0.00000 -0.99422 D11 1.08934 -0.00000 0.00000 0.00000 0.00000 1.08934 D12 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D13 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 D14 -2.10352 0.00000 0.00000 0.00000 0.00000 -2.10352 D15 -0.04090 0.00000 0.00000 0.00000 0.00000 -0.04090 D16 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D17 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D18 -3.10159 0.00000 0.00000 -0.00000 -0.00000 -3.10159 D19 0.04682 -0.00000 0.00000 -0.00000 -0.00000 0.04681 D20 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 0.00000 0.00000 0.00000 0.00000 -3.12479 D22 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 -0.00000 0.00000 0.00000 0.00000 -3.13385 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13883 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0.00000 -0.00000 -0.00000 1.14298 D48 -3.08548 0.00000 0.00000 -0.00000 -0.00000 -3.08548 D49 0.06268 0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 -0.00000 0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 0.00000 0.00000 -0.00000 -0.00000 1.12464 D55 -0.97655 0.00000 0.00000 -0.00000 -0.00000 -0.97655 D56 -3.06771 0.00000 0.00000 -0.00000 -0.00000 -3.06771 D57 -1.06628 -0.00000 0.00000 -0.00000 -0.00000 -1.06628 D58 3.11571 -0.00000 0.00000 -0.00000 -0.00000 3.11571 D59 1.02455 -0.00000 0.00000 -0.00000 -0.00000 1.02455 D60 -3.11777 0.00000 0.00000 -0.00000 -0.00000 -3.11777 D61 1.06422 0.00000 0.00000 -0.00000 -0.00000 1.06422 D62 -1.02694 -0.00000 0.00000 -0.00000 -0.00000 -1.02694 D63 1.93051 0.00000 0.00000 0.00001 0.00001 1.93052 D64 -1.23582 0.00000 0.00000 0.00000 0.00000 -1.23582 D65 -2.17802 0.00000 0.00000 0.00000 0.00000 -2.17802 D66 0.93883 0.00000 0.00000 0.00000 0.00000 0.93883 D67 -0.10803 0.00000 0.00000 0.00000 0.00000 -0.10803 D68 3.00882 -0.00000 0.00000 0.00000 0.00000 3.00882 D69 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13457 -0.00000 0.00000 0.00001 0.00001 -3.13456 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03800 0.00000 0.00000 0.00006 0.00006 -3.03794 D90 0.10436 0.00000 0.00000 0.00006 0.00006 0.10442 D91 0.10923 0.00000 0.00000 0.00007 0.00007 0.10929 D92 -3.03160 0.00000 0.00000 0.00007 0.00007 -3.03153 D93 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12840 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.804833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721247 2.571825 2 9 0 -3.563303 -1.081503 1.750259 3 9 0 -7.003146 -1.086616 -1.416456 4 8 0 -0.861108 0.263010 -1.266420 5 7 0 -2.108790 2.032589 0.713264 6 7 0 1.543380 -1.030782 0.240101 7 7 0 -1.804676 2.730434 -0.400536 8 7 0 -3.487970 3.731866 0.714492 9 7 0 8.626441 0.976615 -1.667280 10 6 0 -1.548772 -0.219160 -0.143083 11 6 0 -0.888389 -1.573941 0.260461 12 6 0 -1.411875 0.799743 1.011141 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801921 -2.522866 -0.935994 15 6 0 0.473208 -1.397043 0.874665 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506024 -0.265234 -1.770078 18 6 0 2.642917 -0.977244 1.065333 19 6 0 -5.298925 -1.091089 0.190670 20 6 0 -4.839357 -0.472343 -2.107388 21 6 0 -3.115106 2.640405 1.360346 22 6 0 2.394473 -1.319062 2.371416 23 6 0 -5.715842 -0.882090 -1.115283 24 6 0 3.936045 -0.568145 0.499412 25 6 0 -2.661447 3.737619 -0.355489 26 6 0 5.118848 -0.609079 1.251251 27 6 0 3.995101 -0.122691 -0.828443 28 6 0 6.325098 -0.212495 0.699455 29 6 0 5.196980 0.275517 -1.390837 30 6 0 6.371535 0.234051 -0.628599 31 6 0 7.614822 0.643488 -1.202014 32 1 0 -1.536543 -2.017186 1.023380 33 1 0 -0.351218 1.024854 1.150451 34 1 0 -1.821699 0.405579 1.941213 35 1 0 -0.139623 -2.106769 -1.696429 36 1 0 -1.790439 -2.680093 -1.375164 37 1 0 -0.406719 -3.491409 -0.618864 38 1 0 -1.041923 1.220487 -1.327640 39 1 0 -2.795740 0.047122 -2.527377 40 1 0 -5.987950 -1.412734 0.962342 41 1 0 -5.199577 -0.321592 -3.118696 42 1 0 -3.531530 2.262183 2.283738 43 1 0 3.077078 -1.351387 3.208472 44 1 0 -2.680761 4.500101 -1.121954 45 1 0 5.103984 -0.961227 2.277589 46 1 0 3.079649 -0.093529 -1.408878 47 1 0 7.235637 -0.248731 1.287991 48 1 0 5.233710 0.620630 -2.418716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675536 0.000000 4 O 4.608802 4.267309 6.290360 0.000000 5 N 5.067106 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118504 4.790248 7 N 5.927955 4.716943 6.528864 2.779974 1.349082 8 N 7.147255 4.924125 6.333654 4.780938 2.188533 9 N 9.349038 12.825962 15.767176 9.522789 11.046595 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665050 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915701 4.113237 6.383483 2.806027 5.017981 15 C 1.748712 4.142421 7.825693 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960812 4.387881 5.635758 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947525 3.769020 6.059553 4.199097 1.341949 22 C 1.711967 5.994779 10.134952 5.131824 5.853411 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620261 11.117791 5.178964 6.584040 25 C 7.067917 5.335865 6.576417 4.017950 2.086813 26 C 4.704571 8.709302 12.421250 6.546685 7.714052 27 C 4.969549 8.043538 11.056056 4.891151 6.654291 28 C 6.078417 9.981976 13.523434 7.465409 8.727603 29 C 6.287438 9.404815 12.275958 6.059378 7.803129 30 C 6.763992 10.300032 13.462800 7.260770 8.772186 31 C 8.189152 11.689396 14.721557 8.484710 10.007323 32 H 2.771179 2.347683 6.058260 3.301317 4.101746 33 H 3.279887 3.887673 7.436093 2.584891 2.072613 34 H 3.390624 2.298056 6.352006 3.351413 2.058505 35 H 4.375478 4.965120 6.944569 2.514219 5.178660 36 H 4.786861 3.932787 5.450981 3.088258 5.164519 37 H 3.825538 4.624329 7.066260 3.836855 5.931793 38 H 5.200375 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849641 3.386125 6.079310 4.871495 2.131499 43 H 2.447902 6.803961 11.093736 6.175779 6.676121 44 H 8.004254 6.338989 7.069735 4.613561 3.127904 45 H 4.436945 8.684147 12.658763 7.045643 7.964556 46 H 4.894648 7.421931 10.131587 3.959417 5.995313 47 H 6.780631 10.840863 14.517542 8.505538 9.636029 48 H 7.110596 9.882563 12.395961 6.213090 8.106493 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944230 2.253803 0.000000 9 N 7.605097 10.653109 12.650027 0.000000 10 C 3.219776 2.971847 4.484030 10.357992 0.000000 11 C 2.491774 4.450184 5.925837 10.037605 1.560251 12 C 3.560738 2.423776 3.604928 10.391007 1.545683 13 C 4.661746 3.413566 4.376848 11.802350 1.533383 14 C 3.018269 5.374885 7.004329 10.083410 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289724 4.634796 12.902586 2.575382 17 C 5.488475 3.707325 4.706402 12.196289 2.545599 18 C 1.375811 5.973000 7.738641 6.862019 4.427778 19 C 6.842750 5.211846 5.178305 14.200113 3.864622 20 C 6.823627 4.730794 5.240670 13.550679 3.840644 21 C 6.036063 2.196825 1.321908 12.239226 3.590379 22 C 2.313000 6.458714 7.928455 7.772942 4.804338 23 C 7.386168 5.372002 5.440596 14.472752 4.330026 24 C 2.450739 6.681797 8.582094 5.392648 5.533336 25 C 6.385370 1.323068 1.352047 11.694459 4.115734 26 C 3.739549 7.862311 9.654492 4.830679 6.823002 27 C 2.824421 6.477719 8.557722 4.833366 5.586909 28 C 4.872928 8.715735 10.576129 3.508789 7.918821 29 C 4.208939 7.485352 9.581602 3.511291 6.877991 30 C 5.066115 8.551864 10.547437 2.591305 7.948105 31 C 6.461059 9.681149 11.682596 1.162248 9.264823 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940047 2.725272 4.166196 9.409585 2.157530 34 H 4.034931 3.299853 3.917332 11.068466 2.192961 35 H 2.782157 5.277335 7.149378 9.292577 2.821639 36 H 4.055078 5.497627 6.954242 11.043923 2.762719 37 H 3.255057 6.380696 7.965402 10.132147 3.498323 38 H 3.769591 1.929055 4.057150 9.677402 1.932008 39 H 5.258210 3.564523 4.956433 11.492169 2.703829 40 H 7.575516 6.043431 5.725228 15.040091 4.727884 41 H 7.566500 5.313060 5.835533 13.962475 4.710960 42 H 6.385513 3.225927 2.150441 12.848326 3.997231 43 H 3.356522 7.315581 8.669443 7.745191 5.823516 44 H 7.091489 2.102305 2.148093 11.856018 4.950859 45 H 4.102937 8.278303 9.914134 5.632489 7.118249 46 H 2.440839 5.731331 7.891512 5.654987 4.800031 47 H 5.840502 9.667151 11.452938 3.488472 8.900263 48 H 4.838905 7.619921 9.775708 3.493137 7.203180 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834277 4.483823 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427410 5.898385 4.273309 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820565 20 C 4.736071 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598995 6.106011 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067112 5.086686 2.796763 5.183716 6.521457 24 C 4.933953 5.543756 7.031996 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164375 6.685266 8.328178 6.595614 4.727016 27 C 5.209637 5.785356 7.039577 5.365056 4.114400 28 C 7.353954 7.809131 9.428934 7.668566 5.973146 29 C 6.571073 7.051331 8.307921 6.635106 5.499453 30 C 7.534305 7.974348 9.425679 7.691134 6.301629 31 C 8.908446 9.295360 10.723862 8.996561 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461771 41 H 5.619022 5.714860 3.426162 5.380443 7.020257 42 H 5.078945 2.872485 3.903505 6.380762 5.604760 43 H 4.946234 5.441170 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010262 7.272323 6.979277 45 H 6.352382 6.867410 8.598838 6.902575 4.858211 46 H 4.552323 5.179596 6.189214 4.603464 3.702331 47 H 8.295288 8.715240 10.415143 8.644081 6.871674 48 H 7.033792 7.480628 8.555442 6.964831 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806559 4.478980 4.968644 22 C 6.648109 7.285492 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786317 1.469629 9.254916 9.154904 25 C 4.861518 4.328649 7.237745 5.529105 5.053338 26 C 9.117621 9.145221 2.510049 10.482708 10.510233 27 C 8.097913 7.561341 2.478921 9.399751 8.933399 28 C 10.310572 10.136682 3.778513 11.668278 11.514814 29 C 9.417326 8.728030 3.758380 10.702000 10.089638 30 C 10.450987 9.955824 4.270741 11.773990 11.330044 31 C 11.795443 11.172362 5.699778 13.103938 12.536800 32 H 2.737324 3.840782 4.307102 3.963154 4.805917 33 H 4.134278 4.488499 3.602843 5.466096 5.744433 34 H 2.891722 4.130451 4.755224 4.170794 5.125249 35 H 4.566250 3.837881 4.079913 5.586694 4.992768 36 H 3.377547 2.988433 5.339510 4.157674 3.834868 37 H 4.549278 4.619436 4.296258 5.509134 5.565855 38 H 4.019691 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777228 7.078290 4.330018 5.335732 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749553 4.879502 7.945255 6.311827 5.509611 45 H 9.243675 9.539405 2.743478 10.610967 10.878284 46 H 7.330822 6.597806 2.663345 8.588026 7.958774 47 H 11.244281 11.168497 4.655468 12.610667 12.545281 48 H 9.755251 8.808429 4.626447 10.985230 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029964 8.838847 0.000000 24 C 7.794533 2.538645 9.791053 0.000000 25 C 2.086570 7.652997 5.590021 7.924479 0.000000 26 C 8.852630 3.030027 11.093490 1.402127 9.055848 27 C 7.936029 3.772587 9.744813 1.401826 7.709430 28 C 9.883991 4.412454 12.195321 2.423649 9.872907 29 C 9.069315 4.954924 10.977507 2.423791 8.649449 30 C 9.987132 5.218167 12.148551 2.801346 9.692489 31 C 11.210920 6.623673 13.417954 4.230402 10.765312 32 H 4.929358 4.213960 4.829996 5.685374 6.023660 33 H 3.208293 3.810973 6.127739 4.619753 3.868348 34 H 2.646651 4.575540 5.115135 6.014860 4.133100 35 H 6.382244 4.856901 5.738622 4.878540 6.504966 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637623 5.936477 5.353094 7.577071 38 H 3.679610 5.651650 5.129468 5.596203 3.147045 39 H 4.684176 7.266563 3.374083 7.406547 4.284262 40 H 4.983932 8.500546 2.161516 9.970622 6.271239 41 H 5.760231 9.423686 2.143443 9.829093 5.527622 42 H 1.081255 6.924631 5.119670 8.182863 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457569 44 H 3.131922 8.474921 6.178975 8.491058 1.081304 45 H 9.020340 2.734648 11.339597 2.163448 9.450617 46 H 7.315600 4.032619 8.835649 2.144818 6.981942 47 H 10.746638 5.075065 13.187785 3.407519 10.795568 48 H 9.384217 5.896527 11.128782 3.407725 8.735332 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709773 4.911555 6.804970 6.148345 6.998985 34 H 7.048175 6.464149 8.264035 7.770542 8.588506 35 H 6.211554 4.667538 7.149906 5.852179 7.001062 36 H 7.676288 6.349148 8.732412 7.586823 8.698701 37 H 6.506693 5.546910 7.603065 6.796110 7.734589 38 H 6.924817 5.236883 7.774031 6.310378 7.511396 39 H 8.794846 7.002195 9.678302 8.076351 9.363718 40 H 11.139582 10.224110 12.374200 11.553800 12.569799 41 H 11.209325 9.477707 12.141182 10.556061 11.849048 42 H 9.172743 8.486664 10.285285 9.676581 10.519777 43 H 2.924134 4.318465 4.259328 5.319252 5.300017 44 H 9.621316 8.125484 10.326257 8.943053 10.019313 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314885 3.267285 0.000000 34 H 9.949090 2.606438 1.780764 0.000000 35 H 8.242559 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501384 4.709216 4.529978 1.776824 37 H 9.043371 2.479274 4.850792 4.872645 1.774743 38 H 8.676862 4.031684 2.579977 3.457966 3.467100 39 H 10.511519 4.295908 4.523060 4.587542 3.519186 40 H 13.926517 4.492674 6.144100 4.649957 6.461708 41 H 12.992838 5.783567 6.598872 6.127113 5.550930 42 H 11.790326 4.886868 3.595790 2.547121 6.814286 43 H 6.634986 5.148146 4.651363 5.356387 5.914036 44 H 10.994494 6.956057 4.761086 5.185180 7.101980 45 H 4.581163 6.839933 5.913897 7.067276 6.678361 46 H 4.599323 5.561076 4.424002 5.957804 3.807826 47 H 2.672071 8.952574 7.694238 9.104403 8.170283 48 H 2.674057 8.040051 6.640314 8.296627 6.069029 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126647 4.676648 2.427350 0.000000 40 H 4.968826 6.162081 6.053185 4.949699 0.000000 41 H 4.497182 6.266448 4.782465 2.502806 4.297323 42 H 6.391013 7.161938 4.508361 5.347402 4.613578 43 H 6.816736 5.600449 6.645075 8.327411 9.339357 44 H 7.239611 8.323977 3.672051 4.670916 7.088258 45 H 7.989378 6.720053 7.451827 9.301080 11.178762 46 H 5.514454 4.931985 4.326731 5.982560 9.464900 47 H 9.719771 8.518020 8.804438 10.736530 13.278712 48 H 7.830864 7.208521 6.397956 8.050638 11.895031 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794836 4.163030 9.281444 0.000000 45 H 11.648707 9.217510 2.264314 10.098774 0.000000 46 H 8.457013 7.930478 4.785617 7.373336 4.294283 47 H 13.193132 11.100814 4.711445 11.255851 2.455789 48 H 10.499105 10.081527 6.340754 8.909025 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981671499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 -0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3447 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2578 207. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000222 -0.000001380 -0.000000956 2 9 0.000000124 -0.000001168 -0.000000291 3 9 -0.000000060 0.000000352 -0.000000130 4 8 -0.000000090 0.000000571 0.000000224 5 7 -0.000000175 -0.000000537 0.000001474 6 7 0.000000020 -0.000000046 -0.000000606 7 7 -0.000000181 0.000000114 0.000001627 8 7 -0.000000150 -0.000000669 0.000002339 9 7 -0.000000217 0.000001363 0.000000109 10 6 -0.000000026 -0.000000050 0.000000064 11 6 0.000000077 -0.000000183 -0.000000750 12 6 0.000000033 -0.000000641 0.000000565 13 6 -0.000000041 0.000000084 -0.000000174 14 6 0.000000101 0.000000422 -0.000001318 15 6 0.000000232 -0.000000445 -0.000000704 16 6 0.000000061 -0.000000482 -0.000000197 17 6 -0.000000044 0.000000758 0.000000196 18 6 -0.000000015 -0.000000458 -0.000000684 19 6 0.000000095 -0.000000422 -0.000000173 20 6 -0.000000113 0.000000862 0.000000085 21 6 -0.000000018 -0.000000989 0.000001602 22 6 0.000000229 -0.000001177 -0.000000715 23 6 0.000000022 0.000000293 -0.000000126 24 6 0.000000134 -0.000000050 -0.000000435 25 6 -0.000000288 0.000000164 0.000002181 26 6 0.000000180 -0.000000367 -0.000000540 27 6 -0.000000066 0.000000682 -0.000000392 28 6 -0.000000033 -0.000000053 -0.000000345 29 6 -0.000000092 0.000001023 -0.000000119 30 6 -0.000000028 0.000000724 -0.000000244 31 6 -0.000000061 0.000001107 -0.000000100 32 1 0.000000221 -0.000000642 -0.000000952 33 1 0.000000022 -0.000000646 0.000000645 34 1 0.000000088 -0.000001166 0.000000359 35 1 0.000000004 0.000000901 -0.000001073 36 1 0.000000087 0.000000646 -0.000001283 37 1 0.000000146 0.000000314 -0.000001821 38 1 -0.000000165 0.000000673 0.000000782 39 1 -0.000000157 0.000001203 0.000000251 40 1 0.000000126 -0.000000881 -0.000000352 41 1 -0.000000180 0.000001390 0.000000169 42 1 0.000000025 -0.000001400 0.000001427 43 1 0.000000276 -0.000001573 -0.000000862 44 1 -0.000000329 0.000000476 0.000002630 45 1 0.000000182 -0.000000929 -0.000000774 46 1 -0.000000073 0.000000923 -0.000000182 47 1 0.000000096 -0.000000284 -0.000000489 48 1 -0.000000196 0.000001596 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 RMS 0.000000727 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 0.000000038 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 DE= -7.73D-12 DEPred=-1.80D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00117 0.00195 0.00338 0.00365 0.00576 Eigenvalues --- 0.00628 0.00978 0.01264 0.01479 0.01530 Eigenvalues --- 0.01806 0.01915 0.02007 0.02068 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02185 Eigenvalues --- 0.02201 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02266 0.02278 0.02285 0.02308 0.02469 Eigenvalues --- 0.02505 0.02521 0.02721 0.02901 0.03924 Eigenvalues --- 0.04898 0.04977 0.05422 0.05565 0.05635 Eigenvalues --- 0.05715 0.05857 0.06081 0.06593 0.06639 Eigenvalues --- 0.06994 0.08278 0.08418 0.09332 0.12544 Eigenvalues --- 0.14796 0.15114 0.15470 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16014 0.16018 Eigenvalues --- 0.16093 0.16095 0.16205 0.17061 0.17189 Eigenvalues --- 0.18001 0.19031 0.20523 0.22076 0.22332 Eigenvalues --- 0.22758 0.23224 0.23332 0.23953 0.24210 Eigenvalues --- 0.24506 0.24764 0.24969 0.25037 0.25219 Eigenvalues --- 0.25392 0.25755 0.25897 0.26867 0.27216 Eigenvalues --- 0.28302 0.28865 0.29741 0.31138 0.31684 Eigenvalues --- 0.32422 0.33206 0.33895 0.34458 0.34504 Eigenvalues --- 0.34551 0.34566 0.34785 0.35318 0.35375 Eigenvalues --- 0.35406 0.35456 0.35476 0.35546 0.35567 Eigenvalues --- 0.35617 0.35640 0.35874 0.35989 0.36107 Eigenvalues --- 0.36300 0.41359 0.42264 0.42521 0.43058 Eigenvalues --- 0.43114 0.45102 0.45317 0.45726 0.46446 Eigenvalues --- 0.46738 0.46895 0.47646 0.47718 0.47789 Eigenvalues --- 0.48998 0.49408 0.49627 0.50405 0.52772 Eigenvalues --- 0.53725 0.54742 0.56125 0.57028 0.61410 Eigenvalues --- 0.64313 0.67719 1.26793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.18479613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53530 0.46470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 0.00000 -0.00000 2.05068 R45 2.61805 0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 -0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87442 0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 -0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 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1.92826 A55 2.14381 -0.00000 -0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 0.00000 1.92252 A58 2.10813 0.00000 -0.00000 0.00000 -0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 -0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 -0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 0.00000 2.10025 A71 2.07355 0.00000 -0.00000 0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 0.00000 2.10878 A73 2.07147 0.00000 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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 0.000018 0.000004 NO Predicted change in Energy=-1.232235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721248 2.571821 2 9 0 -3.563305 -1.081509 1.750256 3 9 0 -7.003145 -1.086614 -1.416462 4 8 0 -0.861109 0.263017 -1.266417 5 7 0 -2.108794 2.032588 0.713273 6 7 0 1.543381 -1.030780 0.240099 7 7 0 -1.804680 2.730437 -0.400524 8 7 0 -3.487975 3.731862 0.714506 9 7 0 8.626446 0.976602 -1.667284 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573939 0.260457 12 6 0 -1.411877 0.799742 1.011145 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801919 -2.522860 -0.936001 15 6 0 0.473208 -1.397042 0.874662 16 6 0 -3.961895 -0.872440 0.475505 17 6 0 -3.506023 -0.265227 -1.770079 18 6 0 2.642918 -0.977242 1.065332 19 6 0 -5.298926 -1.091090 0.190665 20 6 0 -4.839356 -0.472336 -2.107390 21 6 0 -3.115111 2.640400 1.360357 22 6 0 2.394473 -1.319062 2.371414 23 6 0 -5.715841 -0.882087 -1.115287 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661452 3.737621 -0.355474 26 6 0 5.118843 -0.609046 1.251260 27 6 0 3.995109 -0.122725 -0.828455 28 6 0 6.325094 -0.212466 0.699464 29 6 0 5.196988 0.275480 -1.390851 30 6 0 6.371538 0.234044 -0.628602 31 6 0 7.614825 0.643478 -1.202018 32 1 0 -1.536541 -2.017188 1.023376 33 1 0 -0.351220 1.024853 1.150457 34 1 0 -1.821701 0.405573 1.941216 35 1 0 -0.139622 -2.106760 -1.696434 36 1 0 -1.790437 -2.680087 -1.375171 37 1 0 -0.406717 -3.491404 -0.618874 38 1 0 -1.041925 1.220494 -1.327634 39 1 0 -2.795739 0.047131 -2.527376 40 1 0 -5.987950 -1.412739 0.962336 41 1 0 -5.199575 -0.321582 -3.118697 42 1 0 -3.531535 2.262173 2.283747 43 1 0 3.077078 -1.351392 3.208469 44 1 0 -2.680767 4.500106 -1.121936 45 1 0 5.103974 -0.961164 2.277609 46 1 0 3.079662 -0.093587 -1.408899 47 1 0 7.235628 -0.248676 1.288008 48 1 0 5.233723 0.620565 -2.418739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608801 4.267310 6.290360 0.000000 5 N 5.067104 3.590060 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705769 3.118505 4.790250 7 N 5.927953 4.716943 6.528863 2.779975 1.349082 8 N 7.147252 4.924123 6.333652 4.780939 2.188533 9 N 9.349039 12.825967 15.767178 9.522793 11.046607 10 C 3.857077 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635759 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947522 3.769019 6.059551 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131822 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178965 6.584044 25 C 7.067915 5.335865 6.576415 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546680 7.714039 27 C 4.969550 8.043547 11.056059 4.891161 6.654317 28 C 6.078417 9.981975 13.523433 7.465406 8.727595 29 C 6.287439 9.404824 12.275961 6.059388 7.803154 30 C 6.763993 10.300036 13.462801 7.260773 8.772195 31 C 8.189153 11.689401 14.721558 8.484713 10.007334 32 H 2.771179 2.347685 6.058262 3.301317 4.101746 33 H 3.279884 3.887673 7.436093 2.584891 2.072613 34 H 3.390622 2.298056 6.352007 3.351413 2.058505 35 H 4.375479 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932786 5.450981 3.088258 5.164518 37 H 3.825541 4.624329 7.066260 3.836856 5.931793 38 H 5.200373 4.596736 6.392713 0.976322 2.441927 39 H 6.453552 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849639 3.386123 6.079309 4.871495 2.131499 43 H 2.447902 6.803962 11.093737 6.175778 6.676121 44 H 8.004252 6.338989 7.069733 4.613562 3.127905 45 H 4.436945 8.684141 12.658762 7.045634 7.964529 46 H 4.894650 7.421944 10.131592 3.959437 5.995357 47 H 6.780631 10.840860 14.517540 8.505532 9.636011 48 H 7.110597 9.882574 12.395966 6.213104 8.106532 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653122 12.650043 0.000000 10 C 3.219778 2.971847 4.484030 10.357997 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391015 1.545683 13 C 4.661747 3.413566 4.376848 11.802353 1.533383 14 C 3.018269 5.374886 7.004329 10.083406 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634795 12.902590 2.575382 17 C 5.488476 3.707324 4.706401 12.196291 2.545599 18 C 1.375811 5.973001 7.738643 6.862019 4.427778 19 C 6.842751 5.211845 5.178303 14.200116 3.864622 20 C 6.823628 4.730793 5.240669 13.550680 3.840644 21 C 6.036066 2.196824 1.321908 12.239240 3.590378 22 C 2.313000 6.458713 7.928454 7.772943 4.804338 23 C 7.386168 5.372002 5.440594 14.472754 4.330026 24 C 2.450739 6.681801 8.582099 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694474 4.115734 26 C 3.739551 7.862297 9.654477 4.830679 6.822998 27 C 2.824419 6.477748 8.557752 4.833366 5.586918 28 C 4.872929 8.715726 10.576119 3.508789 7.918819 29 C 4.208938 7.485381 9.581634 3.511291 6.878000 30 C 5.066115 8.551873 10.547449 2.591305 7.948109 31 C 6.461059 9.681161 11.682610 1.162248 9.264826 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940050 2.725272 4.166196 9.409595 2.157530 34 H 4.034933 3.299853 3.917332 11.068474 2.192961 35 H 2.782156 5.277337 7.149379 9.292573 2.821639 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255056 6.380697 7.965402 10.132140 3.498323 38 H 3.769592 1.929056 4.057151 9.677409 1.932008 39 H 5.258210 3.564523 4.956433 11.492170 2.703829 40 H 7.575518 6.043430 5.725226 15.040094 4.727884 41 H 7.566500 5.313059 5.835532 13.962476 4.710960 42 H 6.385516 3.225927 2.150441 12.848340 3.997230 43 H 3.356522 7.315581 8.669443 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856034 4.950860 45 H 4.102940 8.278274 9.914100 5.632488 7.118241 46 H 2.440836 5.731381 7.891563 5.654987 4.800048 47 H 5.840503 9.667132 11.452915 3.488472 8.900257 48 H 4.838903 7.619965 9.775757 3.493138 7.203193 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543760 7.031997 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685256 8.328176 6.595622 4.727017 27 C 5.209636 5.785376 7.039584 5.365044 4.114399 28 C 7.353956 7.809125 9.428932 7.668571 5.973146 29 C 6.571071 7.051350 8.307928 6.635095 5.499452 30 C 7.534305 7.974355 9.425682 7.691131 6.301630 31 C 8.908446 9.295368 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107019 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714860 3.426162 5.380443 7.020257 42 H 5.078945 2.872485 3.903505 6.380762 5.604761 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867390 8.598833 6.902591 4.858214 46 H 4.552320 5.179630 6.189226 4.603442 3.702330 47 H 8.295290 8.715227 10.415139 8.644090 6.871675 48 H 7.033789 7.480656 8.555451 6.964813 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288952 6.806561 4.478978 4.968643 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786318 1.469629 9.254918 9.154905 25 C 4.861517 4.328649 7.237746 5.529104 5.053337 26 C 9.117619 9.145219 2.510049 10.482707 10.510231 27 C 8.097920 7.561346 2.478921 9.399757 8.933403 28 C 10.310571 10.136680 3.778513 11.668277 11.514813 29 C 9.417333 8.728035 3.758380 10.702005 10.089642 30 C 10.450990 9.955825 4.270742 11.773992 11.330045 31 C 11.795446 11.172364 5.699779 13.103941 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130451 4.755226 4.170794 5.125249 35 H 4.566250 3.837880 4.079913 5.586693 4.992767 36 H 3.377546 2.988433 5.339510 4.157673 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777228 7.078292 4.330016 5.335731 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879501 7.945256 6.311826 5.509610 45 H 9.243670 9.539400 2.743479 10.610963 10.878281 46 H 7.330833 6.597815 2.663345 8.588035 7.958781 47 H 11.244277 11.168493 4.655468 12.610665 12.545278 48 H 9.755261 8.808437 4.626447 10.985238 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794537 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590019 7.924483 0.000000 26 C 8.852616 3.030026 11.093488 1.402127 9.055833 27 C 7.936056 3.772588 9.744817 1.401826 7.709461 28 C 9.883982 4.412454 12.195320 2.423649 9.872897 29 C 9.069343 4.954926 10.977511 2.423791 8.649481 30 C 9.987142 5.218168 12.148553 2.801346 9.692500 31 C 11.210932 6.623674 13.417956 4.230402 10.765326 32 H 4.929358 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810971 6.127738 4.619757 3.868348 34 H 2.646651 4.575539 5.115135 6.014863 4.133100 35 H 6.382244 4.856902 5.738621 4.878540 6.504967 36 H 6.127434 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596206 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284263 40 H 4.983930 8.500547 2.161516 9.970624 6.271237 41 H 5.760230 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119669 8.182867 3.146343 43 H 7.595599 1.080581 9.809717 2.947932 8.457569 44 H 3.131922 8.474920 6.178974 8.491062 1.081304 45 H 9.020309 2.734646 11.339595 2.163448 9.450585 46 H 7.315646 4.032621 8.835656 2.144818 6.981995 47 H 10.746618 5.075064 13.187782 3.407519 10.795546 48 H 9.384260 5.896529 11.128788 3.407726 8.735382 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709762 4.911579 6.804963 6.148368 6.998993 34 H 7.048166 6.464167 8.264030 7.770559 8.588513 35 H 6.211563 4.667525 7.149912 5.852167 7.001060 36 H 7.676295 6.349138 8.732417 7.586813 8.698699 37 H 6.506705 5.546891 7.603074 6.796093 7.734585 38 H 6.924809 5.236901 7.774025 6.310395 7.511402 39 H 8.794843 7.002200 9.678299 8.076356 9.363719 40 H 11.139581 10.224116 12.374200 11.553805 12.569802 41 H 11.209323 9.477709 12.141180 10.556063 11.849048 42 H 9.172730 8.486690 10.285277 9.676608 10.519788 43 H 2.924133 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125516 10.326246 8.943087 10.019325 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314894 3.267284 0.000000 34 H 9.949098 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501384 4.709217 4.529978 1.776824 37 H 9.043365 2.479274 4.850793 4.872645 1.774743 38 H 8.676869 4.031684 2.579978 3.457966 3.467100 39 H 10.511520 4.295908 4.523059 4.587542 3.519186 40 H 13.926520 4.492675 6.144100 4.649957 6.461707 41 H 12.992839 5.783569 6.598872 6.127113 5.550929 42 H 11.790338 4.886867 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651363 5.356387 5.914036 44 H 10.994508 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839937 5.913872 7.067256 6.678377 46 H 4.599323 5.561073 4.424043 5.957834 3.807799 47 H 2.672071 8.952576 7.694223 9.104391 8.170294 48 H 2.674057 8.040048 6.640347 8.296652 6.069009 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508362 5.347402 4.613576 43 H 6.816736 5.600450 6.645074 8.327410 9.339358 44 H 7.239612 8.323977 3.672052 4.670916 7.088256 45 H 7.989393 6.720078 7.451811 9.301076 11.178759 46 H 5.514434 4.931951 4.326764 5.982568 9.464909 47 H 9.719781 8.518035 8.804427 10.736526 13.278710 48 H 7.830847 7.208493 6.397983 8.050645 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794836 4.163030 9.281444 0.000000 45 H 11.648705 9.217481 2.264308 10.098741 0.000000 46 H 8.457018 7.930520 4.785621 7.373391 4.294283 47 H 13.193129 11.100795 4.711443 11.255827 2.455788 48 H 10.499109 10.081567 6.340758 8.909079 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979243710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000237 -0.000001351 -0.000000940 2 9 0.000000162 -0.000001159 -0.000000330 3 9 -0.000000010 0.000000363 -0.000000115 4 8 -0.000000106 0.000000635 0.000000232 5 7 -0.000000065 -0.000000525 0.000001240 6 7 0.000000135 -0.000000037 -0.000000610 7 7 -0.000000206 0.000000122 0.000001661 8 7 -0.000000212 -0.000000535 0.000002288 9 7 -0.000000167 0.000001389 0.000000074 10 6 0.000000016 -0.000000009 0.000000040 11 6 0.000000096 -0.000000193 -0.000000758 12 6 -0.000000006 -0.000000613 0.000000568 13 6 0.000000009 0.000000083 -0.000000037 14 6 0.000000099 0.000000445 -0.000001287 15 6 0.000000099 -0.000000487 -0.000000690 16 6 0.000000036 -0.000000509 -0.000000151 17 6 -0.000000101 0.000000755 0.000000103 18 6 0.000000108 -0.000000437 -0.000000643 19 6 0.000000089 -0.000000410 -0.000000217 20 6 -0.000000120 0.000000852 0.000000095 21 6 -0.000000043 -0.000000968 0.000001693 22 6 0.000000239 -0.000001150 -0.000000824 23 6 -0.000000029 0.000000277 -0.000000127 24 6 0.000000065 -0.000000054 -0.000000477 25 6 -0.000000205 -0.000000012 0.000002215 26 6 0.000000017 -0.000000419 -0.000000587 27 6 -0.000000089 0.000000652 -0.000000188 28 6 0.000000033 -0.000000097 -0.000000255 29 6 -0.000000259 0.000001053 -0.000000186 30 6 -0.000000114 0.000000687 -0.000000188 31 6 0.000000120 0.000001158 -0.000000151 32 1 0.000000167 -0.000000653 -0.000000950 33 1 0.000000004 -0.000000654 0.000000634 34 1 0.000000088 -0.000001179 0.000000378 35 1 0.000000013 0.000000907 -0.000001079 36 1 0.000000065 0.000000640 -0.000001295 37 1 0.000000156 0.000000308 -0.000001814 38 1 -0.000000145 0.000000649 0.000000784 39 1 -0.000000151 0.000001202 0.000000245 40 1 0.000000129 -0.000000873 -0.000000365 41 1 -0.000000169 0.000001387 0.000000185 42 1 -0.000000010 -0.000001449 0.000001498 43 1 0.000000251 -0.000001570 -0.000000877 44 1 -0.000000331 0.000000454 0.000002649 45 1 0.000000199 -0.000000966 -0.000000799 46 1 -0.000000068 0.000000956 -0.000000176 47 1 0.000000136 -0.000000304 -0.000000516 48 1 -0.000000163 0.000001641 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002649 RMS 0.000000729 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 0.000000033 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 112 DE= -4.55D-13 DEPred=-1.23D-11 R= 3.69D-02 Trust test= 3.69D-02 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00140 0.00267 0.00316 0.00372 0.00565 Eigenvalues --- 0.00607 0.00976 0.01193 0.01480 0.01524 Eigenvalues --- 0.01806 0.01914 0.02002 0.02068 0.02074 Eigenvalues --- 0.02136 0.02144 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02280 0.02305 0.02458 Eigenvalues --- 0.02504 0.02519 0.02728 0.02903 0.03922 Eigenvalues --- 0.04865 0.04964 0.05425 0.05562 0.05633 Eigenvalues --- 0.05716 0.05865 0.06067 0.06564 0.06635 Eigenvalues --- 0.06985 0.08261 0.08416 0.09327 0.12447 Eigenvalues --- 0.14589 0.15028 0.15384 0.15984 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16014 0.16019 Eigenvalues --- 0.16092 0.16097 0.16209 0.17082 0.17180 Eigenvalues --- 0.17890 0.19015 0.20547 0.22077 0.22333 Eigenvalues --- 0.22750 0.23163 0.23261 0.23937 0.24165 Eigenvalues --- 0.24460 0.24753 0.24960 0.25035 0.25233 Eigenvalues --- 0.25391 0.25764 0.25893 0.26836 0.27220 Eigenvalues --- 0.28221 0.28807 0.29751 0.31037 0.31620 Eigenvalues --- 0.32365 0.33171 0.33880 0.34458 0.34504 Eigenvalues --- 0.34548 0.34580 0.34783 0.35321 0.35400 Eigenvalues --- 0.35412 0.35470 0.35472 0.35537 0.35561 Eigenvalues --- 0.35618 0.35637 0.35867 0.36027 0.36102 Eigenvalues --- 0.36317 0.41396 0.42373 0.42507 0.42966 Eigenvalues --- 0.43086 0.44884 0.45206 0.45697 0.46464 Eigenvalues --- 0.46772 0.47017 0.47631 0.47712 0.47833 Eigenvalues --- 0.49019 0.49410 0.49616 0.50338 0.52643 Eigenvalues --- 0.53652 0.54685 0.55909 0.57022 0.61428 Eigenvalues --- 0.64307 0.67526 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.75543019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40018611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 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 0.000029 0.000004 NO Predicted change in Energy=-1.059682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721245 2.571827 2 9 0 -3.563304 -1.081497 1.750261 3 9 0 -7.003146 -1.086618 -1.416455 4 8 0 -0.861108 0.263007 -1.266421 5 7 0 -2.108789 2.032590 0.713260 6 7 0 1.543380 -1.030782 0.240102 7 7 0 -1.804676 2.730432 -0.400542 8 7 0 -3.487969 3.731866 0.714485 9 7 0 8.626440 0.976620 -1.667278 10 6 0 -1.548771 -0.219161 -0.143083 11 6 0 -0.888389 -1.573941 0.260463 12 6 0 -1.411874 0.799745 1.011138 13 6 0 -3.027571 -0.455755 -0.472381 14 6 0 -0.801921 -2.522868 -0.935990 15 6 0 0.473207 -1.397042 0.874667 16 6 0 -3.961895 -0.872436 0.475510 17 6 0 -3.506023 -0.265238 -1.770078 18 6 0 2.642917 -0.977244 1.065334 19 6 0 -5.298926 -1.091087 0.190672 20 6 0 -4.839357 -0.472348 -2.107388 21 6 0 -3.115105 2.640408 1.360342 22 6 0 2.394474 -1.319061 2.371417 23 6 0 -5.715842 -0.882092 -1.115282 24 6 0 3.936045 -0.568145 0.499413 25 6 0 -2.661447 3.737618 -0.355496 26 6 0 5.118851 -0.609098 1.251245 27 6 0 3.995097 -0.122671 -0.828436 28 6 0 6.325101 -0.212513 0.699450 29 6 0 5.196975 0.275538 -1.390830 30 6 0 6.371534 0.234053 -0.628598 31 6 0 7.614821 0.643492 -1.202013 32 1 0 -1.536543 -2.017185 1.023384 33 1 0 -0.351216 1.024855 1.150448 34 1 0 -1.821697 0.405582 1.941212 35 1 0 -0.139623 -2.106773 -1.696425 36 1 0 -1.790439 -2.680095 -1.375160 37 1 0 -0.406721 -3.491411 -0.618858 38 1 0 -1.041923 1.220484 -1.327643 39 1 0 -2.795739 0.047115 -2.527378 40 1 0 -5.987950 -1.412729 0.962344 41 1 0 -5.199576 -0.321600 -3.118696 42 1 0 -3.531527 2.262187 2.283735 43 1 0 3.077078 -1.351384 3.208473 44 1 0 -2.680762 4.500097 -1.121963 45 1 0 5.103989 -0.961263 2.277578 46 1 0 3.079643 -0.093496 -1.408866 47 1 0 7.235642 -0.248763 1.287981 48 1 0 5.233703 0.620666 -2.418704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675536 0.000000 4 O 4.608803 4.267309 6.290360 0.000000 5 N 5.067108 3.590059 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705768 3.118503 4.790247 7 N 5.927957 4.716941 6.528862 2.779974 1.349082 8 N 7.147256 4.924121 6.333654 4.780939 2.188533 9 N 9.349038 12.825961 15.767176 9.522788 11.046592 10 C 3.857079 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834250 12 C 3.665051 2.951952 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905472 14 C 3.915700 4.113239 6.383483 2.806028 5.017981 15 C 1.748712 4.142422 7.825693 3.020004 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453940 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244771 9.960812 4.387881 5.635758 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947526 3.769017 6.059553 4.199098 1.341949 22 C 1.711967 5.994780 10.134952 5.131824 5.853412 23 C 7.483951 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620261 11.117790 5.178963 6.584039 25 C 7.067919 5.335862 6.576415 4.017950 2.086813 26 C 4.704571 8.709305 12.421250 6.546688 7.714060 27 C 4.969549 8.043535 11.056054 4.891146 6.654278 28 C 6.078417 9.981978 13.523434 7.465411 8.727610 29 C 6.287437 9.404812 12.275956 6.059374 7.803116 30 C 6.763992 10.300031 13.462799 7.260769 8.772183 31 C 8.189152 11.689396 14.721556 8.484709 10.007320 32 H 2.771179 2.347684 6.058260 3.301317 4.101746 33 H 3.279889 3.887673 7.436093 2.584891 2.072613 34 H 3.390625 2.298055 6.352007 3.351413 2.058506 35 H 4.375477 4.965121 6.944570 2.514220 5.178661 36 H 4.786861 3.932789 5.450981 3.088257 5.164518 37 H 3.825537 4.624330 7.066259 3.836856 5.931793 38 H 5.200376 4.596735 6.392714 0.976322 2.441927 39 H 6.453553 4.490113 4.496863 2.319357 3.862091 40 H 6.927120 2.570883 2.606847 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457019 42 H 5.849641 3.386122 6.079312 4.871495 2.131499 43 H 2.447902 6.803962 11.093736 6.175779 6.676121 44 H 8.004256 6.338986 7.069733 4.613561 3.127904 45 H 4.436944 8.684152 12.658764 7.045648 7.964573 46 H 4.894648 7.421925 10.131584 3.959407 5.995289 47 H 6.780631 10.840866 14.517543 8.505542 9.636041 48 H 7.110596 9.882558 12.395959 6.213082 8.106474 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944230 2.253803 0.000000 9 N 7.605098 10.653106 12.650023 0.000000 10 C 3.219776 2.971846 4.484030 10.357992 0.000000 11 C 2.491774 4.450184 5.925837 10.037606 1.560251 12 C 3.560737 2.423776 3.604928 10.391004 1.545683 13 C 4.661746 3.413565 4.376848 11.802349 1.533383 14 C 3.018269 5.374885 7.004329 10.083412 2.548246 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289722 4.634794 12.902586 2.575382 17 C 5.488475 3.707324 4.706403 12.196288 2.545599 18 C 1.375811 5.973001 7.738641 6.862019 4.427777 19 C 6.842750 5.211844 5.178303 14.200113 3.864622 20 C 6.823627 4.730794 5.240671 13.550678 3.840644 21 C 6.036062 2.196825 1.321908 12.239222 3.590379 22 C 2.313000 6.458716 7.928456 7.772941 4.804339 23 C 7.386167 5.372001 5.440595 14.472752 4.330026 24 C 2.450739 6.681797 8.582094 5.392648 5.533335 25 C 6.385369 1.323068 1.352047 11.694455 4.115734 26 C 3.739548 7.862321 9.654503 4.830679 6.823004 27 C 2.824422 6.477706 8.557707 4.833367 5.586904 28 C 4.872927 8.715743 10.576137 3.508789 7.918823 29 C 4.208940 7.485339 9.581587 3.511291 6.877986 30 C 5.066115 8.551861 10.547434 2.591305 7.948104 31 C 6.461059 9.681147 11.682592 1.162248 9.264822 32 H 3.327528 4.963802 6.079068 10.931091 2.143288 33 H 2.940046 2.725272 4.166196 9.409582 2.157530 34 H 4.034930 3.299853 3.917332 11.068462 2.192961 35 H 2.782156 5.277336 7.149379 9.292579 2.821640 36 H 4.055077 5.497626 6.954242 11.043925 2.762719 37 H 3.255058 6.380696 7.965402 10.132151 3.498323 38 H 3.769591 1.929055 4.057151 9.677400 1.932008 39 H 5.258208 3.564524 4.956436 11.492168 2.703829 40 H 7.575516 6.043428 5.725225 15.040090 4.727884 41 H 7.566499 5.313060 5.835535 13.962475 4.710960 42 H 6.385511 3.225927 2.150441 12.848321 3.997231 43 H 3.356522 7.315582 8.669444 7.745190 5.823516 44 H 7.091489 2.102305 2.148093 11.856015 4.950859 45 H 4.102936 8.278321 9.914155 5.632489 7.118254 46 H 2.440841 5.731306 7.891486 5.654988 4.800023 47 H 5.840502 9.667165 11.452953 3.488472 8.900266 48 H 4.838907 7.619900 9.775684 3.493138 7.203174 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561995 3.640716 1.396149 3.620051 4.910187 18 C 3.670693 4.427410 5.898385 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852053 5.820565 20 C 4.736071 4.805316 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183716 6.521457 24 C 4.933953 5.543755 7.031995 5.322560 3.580381 25 C 5.633453 3.472783 4.210949 6.556561 6.140366 26 C 6.164374 6.685272 8.328180 6.595609 4.727015 27 C 5.209638 5.785346 7.039573 5.365063 4.114400 28 C 7.353954 7.809135 9.428935 7.668562 5.973145 29 C 6.571074 7.051322 8.307918 6.635112 5.499453 30 C 7.534306 7.974345 9.425678 7.691136 6.301630 31 C 8.908447 9.295358 10.723861 8.996563 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746713 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619022 5.714860 3.426162 5.380442 7.020256 42 H 5.078945 2.872484 3.903506 6.380763 5.604760 43 H 4.946234 5.441170 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010260 7.272322 6.979277 45 H 6.352380 6.867423 8.598842 6.902565 4.858210 46 H 4.552325 5.179578 6.189208 4.603477 3.702332 47 H 8.295287 8.715248 10.415146 8.644075 6.871674 48 H 7.033794 7.480614 8.555437 6.964841 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720222 4.288954 6.806559 4.478979 4.968646 22 C 6.648109 7.285492 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903835 7.786316 1.469629 9.254916 9.154904 25 C 4.861515 4.328649 7.237745 5.529103 5.053338 26 C 9.117623 9.145222 2.510048 10.482709 10.510234 27 C 8.097910 7.561338 2.478921 9.399749 8.933396 28 C 10.310573 10.136683 3.778513 11.668279 11.514815 29 C 9.417323 8.728027 3.758380 10.701997 10.089636 30 C 10.450987 9.955823 4.270741 11.773989 11.330044 31 C 11.795442 11.172362 5.699778 13.103937 12.536799 32 H 2.737325 3.840781 4.307102 3.963154 4.805916 33 H 4.134278 4.488499 3.602843 5.466096 5.744433 34 H 2.891722 4.130451 4.755223 4.170794 5.125250 35 H 4.566251 3.837881 4.079912 5.586695 4.992768 36 H 3.377548 2.988432 5.339509 4.157674 3.834867 37 H 4.549278 4.619435 4.296258 5.509135 5.565854 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777230 7.078289 4.330018 5.335734 43 H 7.566084 8.324837 2.218450 8.906869 9.576065 44 H 5.749551 4.879501 7.945256 6.311824 5.509610 45 H 9.243679 9.539407 2.743477 10.610969 10.878285 46 H 7.330817 6.597800 2.663345 8.588022 7.958770 47 H 11.244284 11.168499 4.655468 12.610670 12.545283 48 H 9.755247 8.808425 4.626447 10.985227 10.136968 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794531 2.538645 9.791053 0.000000 25 C 2.086570 7.652999 5.590019 7.924479 0.000000 26 C 8.852639 3.030027 11.093491 1.402127 9.055860 27 C 7.936015 3.772586 9.744811 1.401826 7.709416 28 C 9.883998 4.412454 12.195322 2.423649 9.872917 29 C 9.069302 4.954923 10.977505 2.423791 8.649435 30 C 9.987129 5.218167 12.148551 2.801346 9.692487 31 C 11.210916 6.623673 13.417954 4.230402 10.765309 32 H 4.929358 4.213961 4.829996 5.685374 6.023659 33 H 3.208293 3.810974 6.127739 4.619752 3.868348 34 H 2.646651 4.575540 5.115136 6.014858 4.133100 35 H 6.382244 4.856900 5.738622 4.878540 6.504967 36 H 6.127435 5.779511 4.325406 6.384902 6.556326 37 H 6.989405 4.637622 5.936476 5.353095 7.577071 38 H 3.679610 5.651651 5.129467 5.596203 3.147045 39 H 4.684178 7.266563 3.374083 7.406546 4.284264 40 H 4.983930 8.500547 2.161516 9.970622 6.271236 41 H 5.760233 9.423686 2.143443 9.829093 5.527623 42 H 1.081255 6.924631 5.119671 8.182861 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474923 6.178973 8.491058 1.081304 45 H 9.020358 2.734648 11.339599 2.163448 9.450638 46 H 7.315575 4.032618 8.835645 2.144818 6.981915 47 H 10.746651 5.075065 13.187786 3.407519 10.795584 48 H 9.384196 5.896527 11.128779 3.407726 8.735308 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806534 6.133308 8.072621 7.511676 8.386584 33 H 5.709781 4.911542 6.804975 6.148334 6.998982 34 H 7.048180 6.464140 8.264038 7.770533 8.588503 35 H 6.211549 4.667545 7.149902 5.852186 7.001063 36 H 7.676283 6.349154 8.732408 7.586829 8.698702 37 H 6.506686 5.546921 7.603061 6.796121 7.734592 38 H 6.924823 5.236874 7.774035 6.310370 7.511395 39 H 8.794847 7.002192 9.678302 8.076348 9.363717 40 H 11.139584 10.224108 12.374201 11.553798 12.569799 41 H 11.209325 9.477704 12.141182 10.556059 11.849047 42 H 9.172750 8.486650 10.285291 9.676567 10.519773 43 H 2.924135 4.318463 4.259328 5.319251 5.300015 44 H 9.621328 8.125469 10.326267 8.943039 10.019312 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398920 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314882 3.267285 0.000000 34 H 9.949087 2.606438 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976729 2.501385 4.709216 4.529978 1.776824 37 H 9.043375 2.479274 4.850792 4.872645 1.774743 38 H 8.676861 4.031684 2.579977 3.457966 3.467101 39 H 10.511518 4.295907 4.523060 4.587543 3.519186 40 H 13.926517 4.492674 6.144101 4.649957 6.461709 41 H 12.992838 5.783567 6.598873 6.127114 5.550930 42 H 11.790321 4.886867 3.595790 2.547121 6.814287 43 H 6.634985 5.148146 4.651364 5.356387 5.914034 44 H 10.994491 6.956056 4.761086 5.185180 7.101981 45 H 4.581164 6.839930 5.913912 7.067287 6.678350 46 H 4.599324 5.561078 4.423980 5.957788 3.807840 47 H 2.672071 8.952573 7.694247 9.104410 8.170277 48 H 2.674057 8.040053 6.640297 8.296614 6.069040 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807059 0.000000 39 H 3.126645 4.676646 2.427350 0.000000 40 H 4.968827 6.162081 6.053184 4.949699 0.000000 41 H 4.497181 6.266447 4.782464 2.502806 4.297323 42 H 6.391013 7.161938 4.508362 5.347404 4.613578 43 H 6.816736 5.600449 6.645076 8.327411 9.339358 44 H 7.239609 8.323976 3.672051 4.670917 7.088254 45 H 7.989369 6.720038 7.451837 9.301082 11.178765 46 H 5.514465 4.932005 4.326713 5.982554 9.464896 47 H 9.719765 8.518011 8.804446 10.736532 13.278715 48 H 7.830873 7.208537 6.397943 8.050634 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468836 7.588590 0.000000 44 H 5.794836 4.163030 9.281446 0.000000 45 H 11.648708 9.217527 2.264316 10.098796 0.000000 46 H 8.457010 7.930455 4.785615 7.373309 4.294283 47 H 13.193133 11.100826 4.711446 11.255869 2.455790 48 H 10.499103 10.081507 6.340752 8.909000 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982276047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2016 885. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 -0.000001397 -0.000000972 2 9 0.000000124 -0.000001168 -0.000000311 3 9 -0.000000086 0.000000351 -0.000000146 4 8 -0.000000073 0.000000546 0.000000219 5 7 -0.000000105 -0.000000579 0.000001459 6 7 0.000000017 -0.000000037 -0.000000518 7 7 -0.000000246 0.000000132 0.000001639 8 7 -0.000000081 -0.000000660 0.000002203 9 7 -0.000000234 0.000001372 0.000000117 10 6 0.000000001 -0.000000065 0.000000073 11 6 0.000000089 -0.000000149 -0.000000734 12 6 0.000000061 -0.000000667 0.000000541 13 6 -0.000000048 0.000000065 -0.000000114 14 6 0.000000075 0.000000436 -0.000001277 15 6 0.000000185 -0.000000435 -0.000000751 16 6 0.000000097 -0.000000484 -0.000000175 17 6 -0.000000057 0.000000763 0.000000159 18 6 0.000000086 -0.000000463 -0.000000663 19 6 0.000000038 -0.000000419 -0.000000237 20 6 -0.000000137 0.000000859 0.000000066 21 6 -0.000000042 -0.000000940 0.000001573 22 6 0.000000210 -0.000001152 -0.000000783 23 6 0.000000075 0.000000285 -0.000000043 24 6 0.000000065 -0.000000063 -0.000000491 25 6 -0.000000318 0.000000205 0.000002260 26 6 0.000000209 -0.000000342 -0.000000617 27 6 -0.000000009 0.000000690 -0.000000335 28 6 -0.000000020 -0.000000006 -0.000000516 29 6 -0.000000010 0.000001018 -0.000000028 30 6 -0.000000073 0.000000700 -0.000000187 31 6 -0.000000132 0.000001065 -0.000000069 32 1 0.000000219 -0.000000647 -0.000000950 33 1 0.000000018 -0.000000643 0.000000641 34 1 0.000000071 -0.000001158 0.000000374 35 1 0.000000017 0.000000910 -0.000001092 36 1 0.000000071 0.000000634 -0.000001301 37 1 0.000000157 0.000000298 -0.000001832 38 1 -0.000000175 0.000000684 0.000000785 39 1 -0.000000148 0.000001213 0.000000238 40 1 0.000000145 -0.000000877 -0.000000349 41 1 -0.000000173 0.000001392 0.000000173 42 1 -0.000000003 -0.000001425 0.000001489 43 1 0.000000286 -0.000001572 -0.000000847 44 1 -0.000000333 0.000000447 0.000002667 45 1 0.000000185 -0.000000942 -0.000000716 46 1 -0.000000078 0.000000921 -0.000000197 47 1 0.000000067 -0.000000283 -0.000000492 48 1 -0.000000197 0.000001587 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 113 DE= -4.68D-11 DEPred=-1.06D-11 R= 4.42D+00 Trust test= 4.42D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00129 0.00200 0.00347 0.00371 0.00578 Eigenvalues --- 0.00644 0.00978 0.01281 0.01488 0.01530 Eigenvalues --- 0.01806 0.01916 0.01997 0.02068 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02201 0.02204 0.02212 0.02239 0.02249 Eigenvalues --- 0.02266 0.02278 0.02283 0.02307 0.02471 Eigenvalues --- 0.02503 0.02520 0.02736 0.02903 0.03923 Eigenvalues --- 0.04880 0.04975 0.05418 0.05565 0.05635 Eigenvalues --- 0.05716 0.05866 0.06098 0.06576 0.06634 Eigenvalues --- 0.06987 0.08258 0.08415 0.09338 0.12514 Eigenvalues --- 0.14728 0.15065 0.15489 0.15984 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16018 Eigenvalues --- 0.16092 0.16095 0.16214 0.17084 0.17206 Eigenvalues --- 0.17963 0.19003 0.20532 0.22076 0.22342 Eigenvalues --- 0.22753 0.23195 0.23387 0.23969 0.24210 Eigenvalues --- 0.24500 0.24756 0.24962 0.25039 0.25223 Eigenvalues --- 0.25390 0.25754 0.25896 0.26875 0.27230 Eigenvalues --- 0.28313 0.28844 0.29754 0.31099 0.31652 Eigenvalues --- 0.32394 0.33210 0.33847 0.34458 0.34505 Eigenvalues --- 0.34547 0.34581 0.34783 0.35307 0.35387 Eigenvalues --- 0.35406 0.35452 0.35478 0.35543 0.35564 Eigenvalues --- 0.35626 0.35643 0.35868 0.36013 0.36102 Eigenvalues --- 0.36302 0.41377 0.42278 0.42516 0.43026 Eigenvalues --- 0.43069 0.45164 0.45240 0.45706 0.46455 Eigenvalues --- 0.46778 0.47105 0.47672 0.47723 0.47811 Eigenvalues --- 0.49003 0.49435 0.49602 0.50428 0.52695 Eigenvalues --- 0.53696 0.54717 0.56120 0.57011 0.61390 Eigenvalues --- 0.64381 0.67726 1.26814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.05664068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48514 0.51486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 -0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 0.00000 -0.00000 2.62054 R35 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 0.00000 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1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 -0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 -0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 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1.92826 A55 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 0.00000 1.92252 A58 2.10813 0.00000 -0.00000 0.00000 -0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 -0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 -0.00000 0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 -0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 -0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 0.00000 2.10878 A73 2.07147 0.00000 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-0.71618 D7 1.40695 -0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 -0.00000 0.00000 -0.00000 -0.99422 D11 1.08934 0.00000 -0.00000 0.00000 0.00000 1.08934 D12 -3.13123 -0.00000 -0.00000 0.00000 -0.00000 -3.13123 D13 2.09611 -0.00000 -0.00000 0.00000 0.00000 2.09611 D14 -2.10352 0.00000 -0.00000 0.00000 0.00000 -2.10352 D15 -0.04090 -0.00000 -0.00000 0.00000 0.00000 -0.04090 D16 -0.00702 -0.00000 -0.00000 0.00000 -0.00000 -0.00702 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10159 -0.00000 -0.00000 -0.00000 -0.00000 -3.10159 D19 0.04681 -0.00000 0.00000 -0.00000 -0.00000 0.04681 D20 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D21 -3.12479 -0.00000 -0.00000 0.00000 -0.00000 -3.12479 D22 0.00276 -0.00000 0.00000 -0.00000 0.00000 0.00276 D23 -3.13385 0.00000 -0.00000 0.00000 -0.00000 -3.13385 D24 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D25 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D26 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13883 0.00000 -0.00000 -0.00000 -0.00000 3.13883 D30 -0.90733 -0.00000 -0.00000 0.00000 0.00000 -0.90733 D31 1.25610 0.00000 -0.00000 0.00000 0.00000 1.25610 D32 -2.97754 -0.00000 -0.00000 0.00000 0.00000 -2.97754 D33 -2.97794 -0.00000 -0.00000 0.00000 -0.00000 -2.97794 D34 -0.81451 0.00000 -0.00000 0.00000 0.00000 -0.81451 D35 1.23503 -0.00000 -0.00000 0.00000 -0.00000 1.23503 D36 1.18914 -0.00000 -0.00000 0.00000 -0.00000 1.18914 D37 -2.93061 0.00000 -0.00000 0.00000 0.00000 -2.93061 D38 -0.88107 -0.00000 -0.00000 0.00000 -0.00000 -0.88107 D39 1.17210 0.00000 -0.00000 -0.00000 -0.00000 1.17210 D40 -0.91222 -0.00000 -0.00000 -0.00000 -0.00000 -0.91222 D41 -3.01295 0.00000 -0.00000 -0.00000 -0.00000 -3.01295 D42 -3.05994 -0.00000 -0.00000 -0.00000 -0.00000 -3.05994 D43 1.13894 -0.00000 -0.00000 -0.00000 -0.00000 1.13893 D44 -0.96180 -0.00000 -0.00000 -0.00000 -0.00000 -0.96180 D45 -0.95516 0.00000 -0.00000 -0.00000 -0.00000 -0.95516 D46 -3.03947 0.00000 -0.00000 -0.00000 -0.00000 -3.03947 D47 1.14298 0.00000 -0.00000 -0.00000 -0.00000 1.14298 D48 -3.08548 -0.00000 -0.00000 -0.00000 -0.00000 -3.08548 D49 0.06268 -0.00000 -0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 -0.00000 -0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 -0.00000 -0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 0.00000 -0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 0.00000 -0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 -0.00000 0.00000 -0.00000 1.12464 D55 -0.97655 -0.00000 -0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 -0.00000 -0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 0.00000 -0.00000 0.00000 -0.00000 -1.06628 D58 3.11571 0.00000 -0.00000 0.00000 -0.00000 3.11571 D59 1.02455 0.00000 -0.00000 0.00000 -0.00000 1.02455 D60 -3.11777 -0.00000 -0.00000 0.00000 0.00000 -3.11777 D61 1.06422 0.00000 -0.00000 0.00000 0.00000 1.06422 D62 -1.02694 0.00000 -0.00000 0.00000 0.00000 -1.02694 D63 1.93052 -0.00000 -0.00000 0.00000 0.00000 1.93052 D64 -1.23582 -0.00000 -0.00000 0.00000 0.00000 -1.23582 D65 -2.17802 -0.00000 -0.00000 0.00000 0.00000 -2.17802 D66 0.93883 -0.00000 -0.00000 0.00000 0.00000 0.93883 D67 -0.10803 -0.00000 -0.00000 0.00000 0.00000 -0.10803 D68 3.00882 -0.00000 -0.00000 0.00000 0.00000 3.00882 D69 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 0.00000 0.00000 0.00000 0.00000 3.13635 D72 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00000 0.00382 D76 -3.12895 -0.00000 -0.00000 -0.00000 -0.00000 -3.12895 D77 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D78 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 -0.00000 -0.00000 -0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 0.00000 -0.00000 0.00000 -0.00000 0.00213 D86 -3.13455 0.00000 -0.00000 0.00000 -0.00000 -3.13456 D87 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D88 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D89 -3.03793 -0.00000 -0.00002 -0.00000 -0.00002 -3.03795 D90 0.10444 -0.00000 -0.00002 -0.00000 -0.00002 0.10441 D91 0.10931 -0.00000 -0.00003 -0.00000 -0.00003 0.10928 D92 -3.03151 -0.00000 -0.00003 -0.00000 -0.00003 -3.03154 D93 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 -0.00000 -0.00000 0.01397 D103 0.00488 0.00000 -0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 -0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.597562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721252 2.571823 2 9 0 -3.563304 -1.081503 1.750259 3 9 0 -7.003147 -1.086614 -1.416456 4 8 0 -0.861109 0.263009 -1.266421 5 7 0 -2.108789 2.032589 0.713265 6 7 0 1.543380 -1.030781 0.240100 7 7 0 -1.804675 2.730434 -0.400535 8 7 0 -3.487967 3.731866 0.714494 9 7 0 8.626441 0.976617 -1.667279 10 6 0 -1.548772 -0.219161 -0.143083 11 6 0 -0.888389 -1.573942 0.260460 12 6 0 -1.411875 0.799742 1.011140 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801921 -2.522866 -0.935995 15 6 0 0.473208 -1.397044 0.874664 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506024 -0.265233 -1.770078 18 6 0 2.642917 -0.977245 1.065333 19 6 0 -5.298926 -1.091087 0.190670 20 6 0 -4.839358 -0.472341 -2.107388 21 6 0 -3.115104 2.640405 1.360348 22 6 0 2.394473 -1.319066 2.371415 23 6 0 -5.715842 -0.882088 -1.115283 24 6 0 3.936045 -0.568144 0.499412 25 6 0 -2.661445 3.737620 -0.355487 26 6 0 5.118846 -0.609071 1.251253 27 6 0 3.995102 -0.122697 -0.828445 28 6 0 6.325096 -0.212487 0.699458 29 6 0 5.196981 0.275511 -1.390839 30 6 0 6.371534 0.234052 -0.628599 31 6 0 7.614821 0.643490 -1.202014 32 1 0 -1.536542 -2.017188 1.023380 33 1 0 -0.351217 1.024852 1.150451 34 1 0 -1.821698 0.405577 1.941213 35 1 0 -0.139624 -2.106769 -1.696430 36 1 0 -1.790439 -2.680092 -1.375166 37 1 0 -0.406721 -3.491410 -0.618866 38 1 0 -1.041923 1.220486 -1.327640 39 1 0 -2.795740 0.047122 -2.527377 40 1 0 -5.987951 -1.412732 0.962342 41 1 0 -5.199577 -0.321590 -3.118695 42 1 0 -3.531527 2.262183 2.283740 43 1 0 3.077078 -1.351394 3.208470 44 1 0 -2.680759 4.500101 -1.121952 45 1 0 5.103981 -0.961213 2.277594 46 1 0 3.079651 -0.093541 -1.408882 47 1 0 7.235634 -0.248716 1.287996 48 1 0 5.233712 0.620619 -2.418720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067108 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118503 4.790246 7 N 5.927957 4.716943 6.528863 2.779975 1.349082 8 N 7.147257 4.924125 6.333655 4.780939 2.188533 9 N 9.349038 12.825962 15.767177 9.522790 11.046594 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665052 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244771 9.960812 4.387881 5.635757 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769020 6.059553 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131825 5.853411 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620262 11.117791 5.178964 6.584039 25 C 7.067919 5.335865 6.576417 4.017951 2.086813 26 C 4.704571 8.709301 12.421250 6.546684 7.714046 27 C 4.969549 8.043540 11.056057 4.891153 6.654293 28 C 6.078417 9.981975 13.523434 7.465408 8.727598 29 C 6.287438 9.404817 12.275959 6.059380 7.803131 30 C 6.763992 10.300032 13.462800 7.260770 8.772185 31 C 8.189153 11.689397 14.721557 8.484710 10.007322 32 H 2.771179 2.347685 6.058261 3.301317 4.101747 33 H 3.279889 3.887673 7.436093 2.584892 2.072613 34 H 3.390626 2.298056 6.352006 3.351413 2.058505 35 H 4.375477 4.965121 6.944571 2.514220 5.178661 36 H 4.786860 3.932788 5.450982 3.088257 5.164519 37 H 3.825537 4.624330 7.066260 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441927 39 H 6.453553 4.490114 4.496863 2.319357 3.862090 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849643 3.386125 6.079312 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175780 6.676122 44 H 8.004257 6.338989 7.069735 4.613561 3.127905 45 H 4.436945 8.684145 12.658763 7.045641 7.964548 46 H 4.894649 7.421934 10.131588 3.959421 5.995319 47 H 6.780631 10.840862 14.517542 8.505536 9.636022 48 H 7.110597 9.882565 12.395963 6.213092 8.106498 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653108 12.650025 0.000000 10 C 3.219776 2.971847 4.484031 10.357993 0.000000 11 C 2.491774 4.450185 5.925837 10.037606 1.560251 12 C 3.560737 2.423776 3.604928 10.391006 1.545683 13 C 4.661746 3.413566 4.376849 11.802350 1.533383 14 C 3.018270 5.374886 7.004330 10.083411 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289724 4.634797 12.902587 2.575382 17 C 5.488475 3.707325 4.706403 12.196289 2.545599 18 C 1.375811 5.972999 7.738640 6.862019 4.427777 19 C 6.842750 5.211846 5.178305 14.200114 3.864622 20 C 6.823627 4.730794 5.240671 13.550680 3.840644 21 C 6.036061 2.196824 1.321908 12.239224 3.590379 22 C 2.313000 6.458715 7.928455 7.772942 4.804339 23 C 7.386168 5.372002 5.440596 14.472753 4.330026 24 C 2.450739 6.681795 8.582092 5.392648 5.533335 25 C 6.385368 1.323068 1.352047 11.694457 4.115735 26 C 3.739550 7.862305 9.654485 4.830679 6.823000 27 C 2.824420 6.477722 8.557724 4.833367 5.586910 28 C 4.872928 8.715730 10.576122 3.508789 7.918820 29 C 4.208939 7.485355 9.581604 3.511291 6.877992 30 C 5.066115 8.551862 10.547434 2.591305 7.948105 31 C 6.461059 9.681148 11.682593 1.162248 9.264823 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940045 2.725272 4.166196 9.409584 2.157530 34 H 4.034930 3.299853 3.917332 11.068465 2.192961 35 H 2.782157 5.277336 7.149379 9.292578 2.821640 36 H 4.055078 5.497627 6.954243 11.043924 2.762719 37 H 3.255059 6.380696 7.965403 10.132149 3.498323 38 H 3.769590 1.929056 4.057151 9.677401 1.932008 39 H 5.258209 3.564523 4.956435 11.492169 2.703829 40 H 7.575517 6.043430 5.725228 15.040091 4.727884 41 H 7.566500 5.313060 5.835534 13.962476 4.710960 42 H 6.385511 3.225927 2.150441 12.848324 3.997231 43 H 3.356522 7.315583 8.669444 7.745192 5.823517 44 H 7.091488 2.102306 2.148093 11.856016 4.950860 45 H 4.102938 8.278295 9.914123 5.632489 7.118247 46 H 2.440839 5.731339 7.891519 5.654987 4.800034 47 H 5.840503 9.667144 11.452928 3.488472 8.900261 48 H 4.838905 7.619927 9.775713 3.493138 7.203182 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543755 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164376 6.685262 8.328177 6.595616 4.727016 27 C 5.209637 5.785358 7.039578 5.365055 4.114400 28 C 7.353955 7.809127 9.428933 7.668568 5.973146 29 C 6.571073 7.051333 8.307922 6.635105 5.499453 30 C 7.534306 7.974347 9.425679 7.691135 6.301630 31 C 8.908447 9.295360 10.723862 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903507 6.380763 5.604760 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272324 6.979277 45 H 6.352383 6.867404 8.598837 6.902579 4.858212 46 H 4.552322 5.179601 6.189217 4.603461 3.702331 47 H 8.295288 8.715235 10.415142 8.644084 6.871674 48 H 7.033792 7.480631 8.555443 6.964829 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154904 25 C 4.861518 4.328650 7.237744 5.529105 5.053339 26 C 9.117621 9.145220 2.510049 10.482708 10.510233 27 C 8.097914 7.561342 2.478921 9.399752 8.933400 28 C 10.310571 10.136682 3.778513 11.668277 11.514814 29 C 9.417327 8.728031 3.758380 10.702001 10.089639 30 C 10.450988 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172362 5.699779 13.103938 12.536800 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891722 4.130450 4.755223 4.170793 5.125249 35 H 4.566251 3.837881 4.079913 5.586695 4.992769 36 H 3.377548 2.988433 5.339510 4.157675 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565855 38 H 4.019690 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644279 4.777230 7.078288 4.330019 5.335733 43 H 7.566084 8.324838 2.218450 8.906870 9.576066 44 H 5.749554 4.879503 7.945254 6.311827 5.509612 45 H 9.243674 9.539404 2.743478 10.610966 10.878283 46 H 7.330824 6.597808 2.663345 8.588028 7.958775 47 H 11.244280 11.168496 4.655468 12.610667 12.545280 48 H 9.755253 8.808431 4.626447 10.985232 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794530 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590021 7.924477 0.000000 26 C 8.852623 3.030027 11.093489 1.402127 9.055842 27 C 7.936031 3.772587 9.744814 1.401826 7.709433 28 C 9.883985 4.412454 12.195321 2.423649 9.872901 29 C 9.069317 4.954925 10.977508 2.423791 8.649451 30 C 9.987130 5.218167 12.148552 2.801346 9.692487 31 C 11.210918 6.623673 13.417955 4.230402 10.765310 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810973 6.127739 4.619751 3.868348 34 H 2.646651 4.575540 5.115135 6.014859 4.133100 35 H 6.382244 4.856901 5.738623 4.878541 6.504967 36 H 6.127436 5.779511 4.325407 6.384903 6.556327 37 H 6.989405 4.637623 5.936477 5.353096 7.577072 38 H 3.679610 5.651651 5.129467 5.596203 3.147045 39 H 4.684177 7.266563 3.374083 7.406546 4.284263 40 H 4.983932 8.500547 2.161516 9.970623 6.271239 41 H 5.760232 9.423687 2.143443 9.829094 5.527623 42 H 1.081255 6.924631 5.119671 8.182861 3.146343 43 H 7.595600 1.080581 9.809717 2.947931 8.457571 44 H 3.131922 8.474922 6.178976 8.491056 1.081304 45 H 9.020330 2.734647 11.339597 2.163448 9.450608 46 H 7.315606 4.032620 8.835650 2.144818 6.981950 47 H 10.746629 5.075065 13.187784 3.407519 10.795559 48 H 9.384222 5.896528 11.128783 3.407726 8.735338 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072622 7.511675 8.386584 33 H 5.709768 4.911557 6.804966 6.148347 6.998984 34 H 7.048171 6.464151 8.264031 7.770543 8.588505 35 H 6.211557 4.667537 7.149908 5.852178 7.001063 36 H 7.676290 6.349147 8.732414 7.586822 8.698702 37 H 6.506697 5.546909 7.603070 6.796110 7.734591 38 H 6.924814 5.236885 7.774028 6.310380 7.511396 39 H 8.794845 7.002196 9.678301 8.076352 9.363718 40 H 11.139582 10.224112 12.374200 11.553801 12.569800 41 H 11.209325 9.477707 12.141182 10.556061 11.849048 42 H 9.172736 8.486666 10.285279 9.676582 10.519775 43 H 2.924134 4.318466 4.259327 5.319253 5.300017 44 H 9.621309 8.125487 10.326250 8.943056 10.019311 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314884 3.267285 0.000000 34 H 9.949089 2.606438 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676862 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587542 3.519187 40 H 13.926518 4.492675 6.144100 4.649957 6.461709 41 H 12.992839 5.783568 6.598873 6.127113 5.550931 42 H 11.790324 4.886869 3.595790 2.547121 6.814287 43 H 6.634986 5.148145 4.651365 5.356389 5.914035 44 H 10.994491 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839933 5.913889 7.067270 6.678365 46 H 4.599323 5.561075 4.424008 5.957809 3.807821 47 H 2.672071 8.952575 7.694232 9.104398 8.170286 48 H 2.674057 8.040051 6.640318 8.296630 6.069026 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508362 5.347403 4.613579 43 H 6.816736 5.600449 6.645076 8.327411 9.339358 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989382 6.720060 7.451823 9.301079 11.178762 46 H 5.514451 4.931980 4.326736 5.982561 9.464902 47 H 9.719774 8.518026 8.804434 10.736529 13.278711 48 H 7.830862 7.208518 6.397960 8.050640 11.895033 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468837 7.588592 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648707 9.217501 2.264312 10.098764 0.000000 46 H 8.457015 7.930484 4.785618 7.373345 4.294283 47 H 13.193131 11.100806 4.711444 11.255842 2.455789 48 H 10.499107 10.081531 6.340755 8.909031 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980514500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2269 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2435 724. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000267 -0.000001351 -0.000000931 2 9 0.000000164 -0.000001164 -0.000000314 3 9 -0.000000020 0.000000361 -0.000000124 4 8 -0.000000103 0.000000657 0.000000250 5 7 -0.000000021 -0.000000450 0.000001142 6 7 0.000000104 -0.000000038 -0.000000614 7 7 -0.000000263 0.000000111 0.000001749 8 7 -0.000000254 -0.000000487 0.000002291 9 7 -0.000000107 0.000001409 0.000000049 10 6 0.000000006 0.000000004 0.000000025 11 6 0.000000097 -0.000000198 -0.000000763 12 6 -0.000000003 -0.000000605 0.000000588 13 6 0.000000001 0.000000068 -0.000000022 14 6 0.000000080 0.000000452 -0.000001268 15 6 0.000000077 -0.000000477 -0.000000710 16 6 0.000000081 -0.000000491 -0.000000194 17 6 -0.000000101 0.000000754 0.000000104 18 6 0.000000161 -0.000000440 -0.000000576 19 6 0.000000051 -0.000000417 -0.000000238 20 6 -0.000000096 0.000000859 0.000000086 21 6 -0.000000032 -0.000001040 0.000001717 22 6 0.000000202 -0.000001154 -0.000000845 23 6 -0.000000020 0.000000273 -0.000000095 24 6 0.000000051 -0.000000052 -0.000000507 25 6 -0.000000116 -0.000000072 0.000002161 26 6 0.000000092 -0.000000396 -0.000000602 27 6 -0.000000019 0.000000675 -0.000000231 28 6 0.000000061 -0.000000010 -0.000000503 29 6 -0.000000059 0.000001049 -0.000000072 30 6 -0.000000005 0.000000714 -0.000000222 31 6 -0.000000294 0.000001021 0.000000035 32 1 0.000000171 -0.000000654 -0.000000950 33 1 -0.000000011 -0.000000663 0.000000627 34 1 0.000000088 -0.000001170 0.000000384 35 1 0.000000019 0.000000908 -0.000001088 36 1 0.000000067 0.000000636 -0.000001299 37 1 0.000000161 0.000000302 -0.000001821 38 1 -0.000000147 0.000000631 0.000000773 39 1 -0.000000162 0.000001202 0.000000248 40 1 0.000000134 -0.000000873 -0.000000358 41 1 -0.000000167 0.000001387 0.000000190 42 1 -0.000000024 -0.000001452 0.000001522 43 1 0.000000247 -0.000001574 -0.000000880 44 1 -0.000000346 0.000000466 0.000002658 45 1 0.000000189 -0.000000959 -0.000000775 46 1 -0.000000079 0.000000942 -0.000000180 47 1 0.000000069 -0.000000304 -0.000000517 48 1 -0.000000189 0.000001606 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000022 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 114 DE= 8.19D-12 DEPred=-9.60D-12 R=-8.53D-01 Trust test=-8.53D-01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00147 0.00264 0.00336 0.00369 0.00572 Eigenvalues --- 0.00613 0.00978 0.01217 0.01485 0.01524 Eigenvalues --- 0.01806 0.01915 0.02003 0.02068 0.02074 Eigenvalues --- 0.02136 0.02144 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02205 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02280 0.02306 0.02461 Eigenvalues --- 0.02503 0.02519 0.02733 0.02904 0.03924 Eigenvalues --- 0.04864 0.04969 0.05428 0.05564 0.05634 Eigenvalues --- 0.05715 0.05870 0.06079 0.06572 0.06626 Eigenvalues --- 0.06985 0.08248 0.08415 0.09331 0.12466 Eigenvalues --- 0.14647 0.15033 0.15393 0.15984 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16018 Eigenvalues --- 0.16091 0.16095 0.16211 0.17094 0.17190 Eigenvalues --- 0.17877 0.19005 0.20584 0.22077 0.22334 Eigenvalues --- 0.22748 0.23156 0.23276 0.23940 0.24170 Eigenvalues --- 0.24464 0.24753 0.24957 0.25035 0.25218 Eigenvalues --- 0.25398 0.25769 0.25894 0.26855 0.27225 Eigenvalues --- 0.28255 0.28812 0.29755 0.31039 0.31613 Eigenvalues --- 0.32345 0.33168 0.33852 0.34458 0.34505 Eigenvalues --- 0.34546 0.34582 0.34781 0.35327 0.35403 Eigenvalues --- 0.35415 0.35469 0.35484 0.35539 0.35563 Eigenvalues --- 0.35622 0.35639 0.35868 0.36021 0.36091 Eigenvalues --- 0.36327 0.41354 0.42267 0.42512 0.43006 Eigenvalues --- 0.43074 0.44989 0.45205 0.45710 0.46436 Eigenvalues --- 0.46775 0.47056 0.47661 0.47716 0.47829 Eigenvalues --- 0.49003 0.49402 0.49652 0.50391 0.52544 Eigenvalues --- 0.53633 0.54680 0.55973 0.57022 0.61449 Eigenvalues --- 0.64337 0.67515 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.02006817D-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= 1.46843685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 -0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 -0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.107543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721247 2.571826 2 9 0 -3.563304 -1.081499 1.750261 3 9 0 -7.003146 -1.086619 -1.416456 4 8 0 -0.861108 0.263008 -1.266421 5 7 0 -2.108790 2.032591 0.713261 6 7 0 1.543380 -1.030781 0.240102 7 7 0 -1.804676 2.730433 -0.400540 8 7 0 -3.487969 3.731867 0.714486 9 7 0 8.626440 0.976618 -1.667279 10 6 0 -1.548771 -0.219160 -0.143083 11 6 0 -0.888389 -1.573941 0.260463 12 6 0 -1.411875 0.799745 1.011139 13 6 0 -3.027571 -0.455756 -0.472381 14 6 0 -0.801921 -2.522868 -0.935990 15 6 0 0.473208 -1.397042 0.874667 16 6 0 -3.961895 -0.872437 0.475509 17 6 0 -3.506023 -0.265237 -1.770078 18 6 0 2.642917 -0.977243 1.065334 19 6 0 -5.298926 -1.091088 0.190671 20 6 0 -4.839356 -0.472347 -2.107388 21 6 0 -3.115106 2.640408 1.360342 22 6 0 2.394474 -1.319062 2.371417 23 6 0 -5.715841 -0.882092 -1.115283 24 6 0 3.936045 -0.568144 0.499413 25 6 0 -2.661447 3.737619 -0.355495 26 6 0 5.118851 -0.609094 1.251246 27 6 0 3.995098 -0.122675 -0.828437 28 6 0 6.325100 -0.212510 0.699450 29 6 0 5.196976 0.275534 -1.390832 30 6 0 6.371534 0.234053 -0.628599 31 6 0 7.614821 0.643491 -1.202014 32 1 0 -1.536543 -2.017185 1.023384 33 1 0 -0.351218 1.024855 1.150450 34 1 0 -1.821699 0.405581 1.941212 35 1 0 -0.139623 -2.106772 -1.696425 36 1 0 -1.790439 -2.680095 -1.375160 37 1 0 -0.406720 -3.491410 -0.618859 38 1 0 -1.041923 1.220485 -1.327642 39 1 0 -2.795739 0.047117 -2.527377 40 1 0 -5.987951 -1.412731 0.962343 41 1 0 -5.199575 -0.321598 -3.118696 42 1 0 -3.531529 2.262187 2.283734 43 1 0 3.077079 -1.351387 3.208472 44 1 0 -2.680761 4.500099 -1.121961 45 1 0 5.103989 -0.961256 2.277579 46 1 0 3.079644 -0.093502 -1.408868 47 1 0 7.235642 -0.248757 1.287982 48 1 0 5.233704 0.620660 -2.418707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267309 6.290360 0.000000 5 N 5.067109 3.590060 6.182223 2.933815 0.000000 6 N 2.560281 5.325540 8.705768 3.118503 4.790247 7 N 5.927958 4.716942 6.528864 2.779974 1.349082 8 N 7.147258 4.924123 6.333655 4.780939 2.188533 9 N 9.349038 12.825962 15.767175 9.522788 11.046593 10 C 3.857080 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665053 2.951953 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383482 2.806028 5.017981 15 C 1.748712 4.142422 7.825693 3.020004 4.295945 16 C 5.219833 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960812 4.387881 5.635759 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947528 3.769019 6.059553 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131824 5.853413 23 C 7.483952 3.589502 1.337793 4.990244 4.984954 24 C 3.977823 7.620262 11.117791 5.178963 6.584040 25 C 7.067920 5.335864 6.576417 4.017950 2.086813 26 C 4.704571 8.709305 12.421250 6.546687 7.714060 27 C 4.969549 8.043536 11.056054 4.891147 6.654281 28 C 6.078417 9.981978 13.523434 7.465411 8.727610 29 C 6.287437 9.404813 12.275956 6.059374 7.803119 30 C 6.763992 10.300032 13.462799 7.260769 8.772185 31 C 8.189152 11.689396 14.721556 8.484709 10.007321 32 H 2.771179 2.347684 6.058261 3.301317 4.101746 33 H 3.279889 3.887673 7.436093 2.584891 2.072613 34 H 3.390627 2.298055 6.352007 3.351413 2.058506 35 H 4.375477 4.965121 6.944569 2.514220 5.178661 36 H 4.786860 3.932787 5.450980 3.088257 5.164518 37 H 3.825536 4.624330 7.066259 3.836856 5.931793 38 H 5.200377 4.596735 6.392714 0.976322 2.441927 39 H 6.453553 4.490113 4.496863 2.319357 3.862090 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753419 5.457019 42 H 5.849644 3.386124 6.079311 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175780 6.676123 44 H 8.004257 6.338988 7.069735 4.613561 3.127904 45 H 4.436945 8.684152 12.658765 7.045647 7.964571 46 H 4.894648 7.421927 10.131584 3.959409 5.995294 47 H 6.780631 10.840867 14.517543 8.505541 9.636039 48 H 7.110596 9.882560 12.395959 6.213084 8.106478 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653107 12.650024 0.000000 10 C 3.219776 2.971847 4.484030 10.357992 0.000000 11 C 2.491774 4.450184 5.925837 10.037605 1.560251 12 C 3.560738 2.423776 3.604928 10.391005 1.545683 13 C 4.661746 3.413566 4.376848 11.802349 1.533383 14 C 3.018270 5.374885 7.004329 10.083411 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512580 4.289724 4.634796 12.902586 2.575382 17 C 5.488475 3.707325 4.706403 12.196288 2.545599 18 C 1.375811 5.973001 7.738642 6.862019 4.427778 19 C 6.842750 5.211845 5.178305 14.200113 3.864622 20 C 6.823627 4.730794 5.240671 13.550678 3.840644 21 C 6.036062 2.196824 1.321908 12.239224 3.590379 22 C 2.313000 6.458716 7.928458 7.772941 4.804339 23 C 7.386167 5.372002 5.440596 14.472752 4.330026 24 C 2.450739 6.681797 8.582094 5.392648 5.533336 25 C 6.385369 1.323068 1.352047 11.694456 4.115734 26 C 3.739548 7.862319 9.654501 4.830679 6.823004 27 C 2.824422 6.477708 8.557710 4.833366 5.586905 28 C 4.872927 8.715742 10.576136 3.508789 7.918823 29 C 4.208939 7.485342 9.581590 3.511291 6.877987 30 C 5.066115 8.551862 10.547435 2.591305 7.948105 31 C 6.461059 9.681147 11.682593 1.162248 9.264822 32 H 3.327528 4.963802 6.079069 10.931091 2.143289 33 H 2.940046 2.725272 4.166196 9.409584 2.157530 34 H 4.034931 3.299853 3.917332 11.068465 2.192961 35 H 2.782157 5.277336 7.149379 9.292579 2.821640 36 H 4.055078 5.497627 6.954242 11.043924 2.762719 37 H 3.255058 6.380696 7.965402 10.132150 3.498323 38 H 3.769590 1.929055 4.057150 9.677400 1.932008 39 H 5.258208 3.564524 4.956435 11.492168 2.703829 40 H 7.575517 6.043430 5.725227 15.040090 4.727884 41 H 7.566499 5.313060 5.835534 13.962474 4.710960 42 H 6.385512 3.225927 2.150441 12.848324 3.997231 43 H 3.356522 7.315583 8.669446 7.745190 5.823517 44 H 7.091488 2.102306 2.148093 11.856014 4.950859 45 H 4.102936 8.278318 9.914152 5.632489 7.118253 46 H 2.440841 5.731310 7.891491 5.654987 4.800024 47 H 5.840501 9.667162 11.452951 3.488472 8.900266 48 H 4.838906 7.619904 9.775688 3.493137 7.203175 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561995 3.640716 1.396149 3.620051 4.910187 18 C 3.670693 4.427411 5.898386 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820566 20 C 4.736071 4.805316 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563770 6.183127 4.754475 2.436720 23 C 5.067112 5.086686 2.796763 5.183715 6.521457 24 C 4.933953 5.543757 7.031996 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164374 6.685272 8.328180 6.595610 4.727015 27 C 5.209638 5.785349 7.039574 5.365062 4.114400 28 C 7.353954 7.809136 9.428935 7.668563 5.973145 29 C 6.571073 7.051325 8.307919 6.635111 5.499453 30 C 7.534306 7.974347 9.425678 7.691135 6.301629 31 C 8.908447 9.295359 10.723861 8.996563 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873323 2.128294 3.621138 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619022 5.714860 3.426162 5.380442 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946234 5.441172 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010262 7.272323 6.979277 45 H 6.352380 6.867421 8.598842 6.902567 4.858210 46 H 4.552324 5.179582 6.189209 4.603475 3.702332 47 H 8.295287 8.715248 10.415145 8.644076 6.871674 48 H 7.033793 7.480617 8.555438 6.964839 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720223 4.288953 6.806560 4.478980 4.968645 22 C 6.648110 7.285492 1.372740 7.999752 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786316 1.469629 9.254916 9.154904 25 C 4.861517 4.328650 7.237745 5.529105 5.053339 26 C 9.117623 9.145222 2.510048 10.482710 10.510234 27 C 8.097911 7.561338 2.478921 9.399749 8.933397 28 C 10.310573 10.136683 3.778513 11.668279 11.514814 29 C 9.417324 8.728027 3.758380 10.701998 10.089636 30 C 10.450987 9.955823 4.270741 11.773990 11.330044 31 C 11.795443 11.172361 5.699778 13.103938 12.536799 32 H 2.737325 3.840782 4.307101 3.963154 4.805917 33 H 4.134278 4.488499 3.602844 5.466096 5.744433 34 H 2.891722 4.130451 4.755225 4.170794 5.125249 35 H 4.566250 3.837880 4.079912 5.586694 4.992767 36 H 3.377547 2.988432 5.339510 4.157673 3.834867 37 H 4.549278 4.619435 4.296258 5.509134 5.565854 38 H 4.019690 2.911170 4.912677 5.076486 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777229 7.078291 4.330018 5.335733 43 H 7.566084 8.324838 2.218450 8.906870 9.576066 44 H 5.749553 4.879502 7.945255 6.311827 5.509611 45 H 9.243679 9.539407 2.743477 10.610970 10.878285 46 H 7.330818 6.597801 2.663345 8.588023 7.958770 47 H 11.244283 11.168499 4.655468 12.610670 12.545282 48 H 9.755248 8.808426 4.626447 10.985227 10.136968 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794532 2.538645 9.791053 0.000000 25 C 2.086570 7.653000 5.590021 7.924479 0.000000 26 C 8.852638 3.030027 11.093491 1.402126 9.055857 27 C 7.936018 3.772586 9.744811 1.401826 7.709418 28 C 9.883998 4.412454 12.195322 2.423649 9.872915 29 C 9.069305 4.954924 10.977505 2.423791 8.649437 30 C 9.987130 5.218167 12.148551 2.801345 9.692487 31 C 11.210917 6.623673 13.417953 4.230402 10.765310 32 H 4.929358 4.213960 4.829997 5.685374 6.023660 33 H 3.208293 3.810975 6.127739 4.619753 3.868348 34 H 2.646651 4.575542 5.115135 6.014860 4.133100 35 H 6.382244 4.856900 5.738621 4.878540 6.504967 36 H 6.127435 5.779511 4.325405 6.384902 6.556326 37 H 6.989405 4.637622 5.936476 5.353095 7.577071 38 H 3.679610 5.651651 5.129468 5.596203 3.147045 39 H 4.684177 7.266563 3.374083 7.406546 4.284263 40 H 4.983931 8.500547 2.161516 9.970623 6.271238 41 H 5.760232 9.423686 2.143443 9.829093 5.527623 42 H 1.081255 6.924633 5.119671 8.182863 3.146343 43 H 7.595601 1.080581 9.809717 2.947931 8.457572 44 H 3.131922 8.474923 6.178975 8.491058 1.081304 45 H 9.020356 2.734648 11.339599 2.163448 9.450634 46 H 7.315580 4.032619 8.835646 2.144818 6.981920 47 H 10.746650 5.075065 13.187786 3.407519 10.795581 48 H 9.384200 5.896527 11.128779 3.407725 8.735312 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806534 6.133307 8.072621 7.511676 8.386584 33 H 5.709781 4.911546 6.804976 6.148337 6.998984 34 H 7.048181 6.464143 8.264039 7.770536 8.588505 35 H 6.211550 4.667544 7.149902 5.852185 7.001063 36 H 7.676284 6.349153 8.732409 7.586828 8.698702 37 H 6.506687 5.546919 7.603061 6.796119 7.734591 38 H 6.924822 5.236876 7.774034 6.310371 7.511395 39 H 8.794847 7.002192 9.678302 8.076348 9.363717 40 H 11.139584 10.224109 12.374202 11.553798 12.569799 41 H 11.209325 9.477705 12.141182 10.556058 11.849047 42 H 9.172751 8.486654 10.285292 9.676571 10.519776 43 H 2.924135 4.318464 4.259328 5.319251 5.300016 44 H 9.621325 8.125471 10.326265 8.943041 10.019311 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314884 3.267285 0.000000 34 H 9.949089 2.606438 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976729 2.501385 4.709216 4.529978 1.776824 37 H 9.043373 2.479274 4.850792 4.872645 1.774743 38 H 8.676861 4.031684 2.579978 3.457966 3.467100 39 H 10.511518 4.295907 4.523060 4.587542 3.519186 40 H 13.926517 4.492674 6.144100 4.649957 6.461708 41 H 12.992837 5.783567 6.598873 6.127113 5.550929 42 H 11.790324 4.886868 3.595790 2.547121 6.814286 43 H 6.634985 5.148146 4.651365 5.356390 5.914034 44 H 10.994491 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839931 5.913910 7.067287 6.678352 46 H 4.599323 5.561078 4.423985 5.957792 3.807838 47 H 2.672071 8.952573 7.694247 9.104410 8.170278 48 H 2.674057 8.040053 6.640301 8.296617 6.069038 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807059 0.000000 39 H 3.126646 4.676647 2.427350 0.000000 40 H 4.968826 6.162080 6.053185 4.949699 0.000000 41 H 4.497181 6.266447 4.782465 2.502806 4.297323 42 H 6.391013 7.161938 4.508362 5.347403 4.613578 43 H 6.816735 5.600448 6.645076 8.327411 9.339359 44 H 7.239611 8.323977 3.672051 4.670917 7.088257 45 H 7.989371 6.720041 7.451835 9.301082 11.178765 46 H 5.514464 4.932001 4.326716 5.982555 9.464897 47 H 9.719766 8.518012 8.804444 10.736531 13.278715 48 H 7.830872 7.208534 6.397945 8.050634 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468837 7.588594 0.000000 44 H 5.794837 4.163030 9.281447 0.000000 45 H 11.648708 9.217526 2.264316 10.098792 0.000000 46 H 8.457010 7.930460 4.785616 7.373313 4.294283 47 H 13.193132 11.100826 4.711445 11.255865 2.455789 48 H 10.499103 10.081512 6.340752 8.909004 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981348587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3447 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2503 992. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000001379 -0.000000942 2 9 0.000000141 -0.000001169 -0.000000317 3 9 -0.000000028 0.000000362 -0.000000127 4 8 -0.000000084 0.000000578 0.000000232 5 7 -0.000000053 -0.000000626 0.000001392 6 7 0.000000048 -0.000000035 -0.000000565 7 7 -0.000000194 0.000000135 0.000001602 8 7 -0.000000089 -0.000000663 0.000002207 9 7 -0.000000207 0.000001383 0.000000099 10 6 0.000000017 -0.000000050 0.000000040 11 6 0.000000093 -0.000000172 -0.000000730 12 6 0.000000037 -0.000000674 0.000000557 13 6 -0.000000008 0.000000083 -0.000000053 14 6 0.000000087 0.000000438 -0.000001275 15 6 0.000000167 -0.000000462 -0.000000742 16 6 0.000000046 -0.000000497 -0.000000161 17 6 -0.000000095 0.000000757 0.000000110 18 6 0.000000095 -0.000000441 -0.000000665 19 6 0.000000077 -0.000000414 -0.000000226 20 6 -0.000000126 0.000000859 0.000000083 21 6 -0.000000108 -0.000000851 0.000001623 22 6 0.000000211 -0.000001164 -0.000000803 23 6 -0.000000001 0.000000276 -0.000000086 24 6 0.000000042 -0.000000057 -0.000000488 25 6 -0.000000354 0.000000176 0.000002298 26 6 0.000000120 -0.000000380 -0.000000578 27 6 -0.000000059 0.000000667 -0.000000287 28 6 0.000000012 -0.000000049 -0.000000355 29 6 -0.000000167 0.000001023 -0.000000125 30 6 -0.000000087 0.000000696 -0.000000187 31 6 0.000000049 0.000001120 -0.000000135 32 1 0.000000193 -0.000000645 -0.000000958 33 1 0.000000015 -0.000000644 0.000000633 34 1 0.000000079 -0.000001166 0.000000377 35 1 0.000000020 0.000000911 -0.000001091 36 1 0.000000068 0.000000637 -0.000001298 37 1 0.000000155 0.000000308 -0.000001824 38 1 -0.000000175 0.000000672 0.000000792 39 1 -0.000000140 0.000001214 0.000000235 40 1 0.000000139 -0.000000875 -0.000000359 41 1 -0.000000172 0.000001392 0.000000177 42 1 0.000000013 -0.000001442 0.000001479 43 1 0.000000280 -0.000001574 -0.000000846 44 1 -0.000000320 0.000000433 0.000002666 45 1 0.000000185 -0.000000926 -0.000000743 46 1 -0.000000068 0.000000911 -0.000000190 47 1 0.000000101 -0.000000268 -0.000000489 48 1 -0.000000177 0.000001589 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000727 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 0.000000038 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 115 DE= 1.64D-11 DEPred=-2.11D-12 R=-7.77D+00 Trust test=-7.77D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00152 0.00199 0.00338 0.00366 0.00577 Eigenvalues --- 0.00643 0.00977 0.01248 0.01481 0.01533 Eigenvalues --- 0.01806 0.01917 0.02000 0.02068 0.02075 Eigenvalues --- 0.02137 0.02142 0.02172 0.02176 0.02185 Eigenvalues --- 0.02201 0.02204 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02285 0.02310 0.02466 Eigenvalues --- 0.02504 0.02521 0.02747 0.02903 0.03923 Eigenvalues --- 0.04876 0.04978 0.05433 0.05572 0.05638 Eigenvalues --- 0.05716 0.05865 0.06115 0.06574 0.06623 Eigenvalues --- 0.06992 0.08287 0.08416 0.09333 0.12532 Eigenvalues --- 0.14774 0.15089 0.15443 0.15984 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16016 0.16019 Eigenvalues --- 0.16091 0.16094 0.16213 0.17083 0.17185 Eigenvalues --- 0.18006 0.18998 0.20448 0.22075 0.22340 Eigenvalues --- 0.22754 0.23207 0.23357 0.23994 0.24194 Eigenvalues --- 0.24515 0.24764 0.24966 0.25034 0.25217 Eigenvalues --- 0.25396 0.25766 0.25897 0.26878 0.27255 Eigenvalues --- 0.28324 0.28828 0.29749 0.31086 0.31638 Eigenvalues --- 0.32384 0.33202 0.33880 0.34459 0.34504 Eigenvalues --- 0.34546 0.34580 0.34781 0.35322 0.35392 Eigenvalues --- 0.35406 0.35469 0.35481 0.35544 0.35562 Eigenvalues --- 0.35625 0.35647 0.35870 0.35996 0.36093 Eigenvalues --- 0.36316 0.41425 0.42338 0.42516 0.43056 Eigenvalues --- 0.43072 0.45112 0.45248 0.45713 0.46462 Eigenvalues --- 0.46773 0.47057 0.47659 0.47719 0.47798 Eigenvalues --- 0.48979 0.49404 0.49666 0.50479 0.52698 Eigenvalues --- 0.53679 0.54740 0.56158 0.57026 0.61392 Eigenvalues --- 0.64367 0.67690 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.91032894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52250719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.586583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721232 2.571821 2 9 0 -3.563309 -1.081512 1.750251 3 9 0 -7.003138 -1.086617 -1.416480 4 8 0 -0.861107 0.263037 -1.266407 5 7 0 -2.108804 2.032588 0.713294 6 7 0 1.543384 -1.030778 0.240095 7 7 0 -1.804696 2.730447 -0.400498 8 7 0 -3.488008 3.731845 0.714533 9 7 0 8.626459 0.976562 -1.667298 10 6 0 -1.548772 -0.219148 -0.143078 11 6 0 -0.888386 -1.573931 0.260453 12 6 0 -1.411881 0.799744 1.011157 13 6 0 -3.027569 -0.455745 -0.472383 14 6 0 -0.801913 -2.522845 -0.936011 15 6 0 0.473211 -1.397035 0.874659 16 6 0 -3.961895 -0.872440 0.475499 17 6 0 -3.506017 -0.265217 -1.770081 18 6 0 2.642920 -0.977237 1.065329 19 6 0 -5.298924 -1.091094 0.190653 20 6 0 -4.839348 -0.472329 -2.107398 21 6 0 -3.115132 2.640383 1.360377 22 6 0 2.394474 -1.319050 2.371412 23 6 0 -5.715836 -0.882087 -1.115300 24 6 0 3.936051 -0.568145 0.499407 25 6 0 -2.661480 3.737621 -0.355444 26 6 0 5.118840 -0.609003 1.251272 27 6 0 3.995124 -0.122779 -0.828476 28 6 0 6.325092 -0.212433 0.699473 29 6 0 5.197005 0.275415 -1.390875 30 6 0 6.371547 0.234023 -0.628611 31 6 0 7.614837 0.643446 -1.202030 32 1 0 -1.536538 -2.017185 1.023368 33 1 0 -0.351225 1.024859 1.150468 34 1 0 -1.821700 0.405567 1.941227 35 1 0 -0.139616 -2.106739 -1.696441 36 1 0 -1.790430 -2.680070 -1.375183 37 1 0 -0.406710 -3.491389 -0.618889 38 1 0 -1.041933 1.220512 -1.327621 39 1 0 -2.795732 0.047147 -2.527374 40 1 0 -5.987951 -1.412747 0.962320 41 1 0 -5.199564 -0.321572 -3.118706 42 1 0 -3.531554 2.262145 2.283764 43 1 0 3.077077 -1.351380 3.208469 44 1 0 -2.680801 4.500110 -1.121901 45 1 0 5.103963 -0.961074 2.277637 46 1 0 3.079683 -0.093674 -1.408931 47 1 0 7.235620 -0.248607 1.288030 48 1 0 5.233748 0.620459 -2.418777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608793 4.267309 6.290360 0.000000 5 N 5.067090 3.590053 6.182223 2.933816 0.000000 6 N 2.560281 5.325548 8.705768 3.118507 4.790262 7 N 5.927942 4.716934 6.528859 2.779977 1.349082 8 N 7.147239 4.924103 6.333635 4.780937 2.188534 9 N 9.349039 12.825979 15.767178 9.522801 11.046641 10 C 3.857071 2.895984 5.667818 1.402589 2.473322 11 C 2.832668 3.101159 6.359227 2.388828 3.834249 12 C 3.665035 2.951952 6.380747 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915708 4.113240 6.383477 2.806029 5.017981 15 C 1.748712 4.142427 7.825692 3.020001 4.295946 16 C 5.219831 1.351878 3.588121 3.733421 3.453937 17 C 6.246779 3.614188 3.609651 2.743773 3.660500 18 C 2.536637 6.244779 9.960812 4.387879 5.635766 19 C 6.524278 2.333409 2.342486 4.863221 4.495264 20 C 7.390008 4.108629 2.353020 4.132122 4.656907 21 C 5.947508 3.769001 6.059542 4.199096 1.341950 22 C 1.711967 5.994784 10.134952 5.131816 5.853404 23 C 7.483951 3.589502 1.337792 4.990244 4.984954 24 C 3.977823 7.620272 11.117791 5.178966 6.584059 25 C 7.067903 5.335849 6.576402 4.017951 2.086813 26 C 4.704570 8.709302 12.421246 6.546673 7.714030 27 C 4.969551 8.043563 11.056061 4.891177 6.654367 28 C 6.078417 9.981979 13.523430 7.465401 8.727595 29 C 6.287440 9.404840 12.275963 6.059403 7.803207 30 C 6.763993 10.300047 13.462801 7.260778 8.772223 31 C 8.189154 11.689413 14.721558 8.484720 10.007366 32 H 2.771182 2.347689 6.058261 3.301317 4.101743 33 H 3.279872 3.887675 7.436094 2.584886 2.072613 34 H 3.390606 2.298059 6.352015 3.351413 2.058505 35 H 4.375484 4.965123 6.944563 2.514222 5.178663 36 H 4.786867 3.932788 5.450974 3.088260 5.164518 37 H 3.825551 4.624333 7.066254 3.836857 5.931793 38 H 5.200367 4.596732 6.392707 0.976322 2.441929 39 H 6.453546 4.490114 4.496863 2.319358 3.862095 40 H 6.927123 2.570884 2.606847 5.836095 5.194240 41 H 8.345636 5.192454 2.595332 4.753419 5.457022 42 H 5.849622 3.386102 6.079302 4.871492 2.131499 43 H 2.447901 6.803966 11.093736 6.175771 6.676114 44 H 8.004241 6.338973 7.069717 4.613562 3.127904 45 H 4.436944 8.684137 12.658757 7.045619 7.964495 46 H 4.894651 7.421966 10.131597 3.959467 5.995434 47 H 6.780631 10.840860 14.517536 8.505523 9.635997 48 H 7.110599 9.882596 12.395970 6.213128 8.106605 6 7 8 9 10 6 N 0.000000 7 N 5.076103 0.000000 8 N 6.944248 2.253803 0.000000 9 N 7.605097 10.653163 12.650099 0.000000 10 C 3.219782 2.971847 4.484025 10.358006 0.000000 11 C 2.491774 4.450186 5.925832 10.037604 1.560251 12 C 3.560750 2.423776 3.604928 10.391037 1.545684 13 C 4.661749 3.413563 4.376835 11.802360 1.533382 14 C 3.018263 5.374888 7.004323 10.083393 2.548246 15 C 1.296953 4.883748 6.482461 8.864026 2.551788 16 C 5.512585 4.289718 4.634776 12.902598 2.575382 17 C 5.488474 3.707325 4.706393 12.196293 2.545598 18 C 1.375811 5.973011 7.738656 6.862019 4.427779 19 C 6.842753 5.211839 5.178282 14.200122 3.864622 20 C 6.823626 4.730793 5.240658 13.550680 3.840644 21 C 6.036078 2.196824 1.321908 12.239284 3.590374 22 C 2.313000 6.458710 7.928454 7.772943 4.804335 23 C 7.386168 5.371998 5.440577 14.472757 4.330026 24 C 2.450739 6.681820 8.582124 5.392648 5.533341 25 C 6.385388 1.323068 1.352047 11.694528 4.115731 26 C 3.739552 7.862291 9.654474 4.830679 6.822994 27 C 2.824418 6.477807 8.557819 4.833366 5.586935 28 C 4.872930 8.715729 10.576128 3.508789 7.918818 29 C 4.208936 7.485442 9.581707 3.511292 6.878016 30 C 5.066115 8.551907 10.547493 2.591305 7.948116 31 C 6.461059 9.681199 11.682661 1.162248 9.264835 32 H 3.327528 4.963801 6.079060 10.931089 2.143288 33 H 2.940062 2.725272 4.166200 9.409619 2.157529 34 H 4.034939 3.299853 3.917331 11.068492 2.192962 35 H 2.782149 5.277341 7.149377 9.292559 2.821641 36 H 4.055072 5.497628 6.954232 11.043906 2.762719 37 H 3.255047 6.380699 7.965396 10.132121 3.498323 38 H 3.769603 1.929060 4.057150 9.677432 1.932007 39 H 5.258207 3.564527 4.956431 11.492170 2.703829 40 H 7.575521 6.043423 5.725203 15.040101 4.727884 41 H 7.566497 5.313060 5.835524 13.962473 4.710959 42 H 6.385524 3.225927 2.150442 12.848380 3.997224 43 H 3.356522 7.315577 8.669443 7.745195 5.823512 44 H 7.091509 2.102305 2.148093 11.856094 4.950857 45 H 4.102944 8.278242 9.914068 5.632487 7.118230 46 H 2.440832 5.731470 7.891657 5.654987 4.800075 47 H 5.840506 9.667120 11.452908 3.488471 8.900252 48 H 4.838901 7.620052 9.775857 3.493138 7.203216 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527369 0.000000 14 C 1.529523 3.899117 3.072685 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159873 3.096078 1.394662 3.834277 4.483826 17 C 3.561993 3.640719 1.396149 3.620046 4.910185 18 C 3.670694 4.427416 5.898387 4.273306 2.218158 19 C 4.437438 4.399727 2.449967 4.852050 5.820567 20 C 4.736069 4.805319 2.440510 4.677354 6.162064 21 C 4.891695 2.531990 3.598985 6.106006 5.423364 22 C 3.911302 4.563761 6.183124 4.754478 2.436720 23 C 5.067111 5.086689 2.796763 5.183711 6.521457 24 C 4.933953 5.543770 7.031999 5.322554 3.580382 25 C 5.633452 3.472783 4.210940 6.556560 6.140369 26 C 6.164379 6.685247 8.328172 6.595628 4.727018 27 C 5.209633 5.785413 7.039595 5.365021 4.114398 28 C 7.353957 7.809123 9.428930 7.668573 5.973147 29 C 6.571069 7.051387 8.307939 6.635072 5.499451 30 C 7.534305 7.974373 9.425686 7.691121 6.301630 31 C 8.908446 9.295389 10.723871 8.996546 7.712264 32 H 1.094813 2.819712 2.626507 2.152796 2.108505 33 H 2.798996 1.093196 3.462464 4.140376 2.573195 34 H 2.759437 1.090117 2.832224 4.230137 3.107017 35 H 2.161937 4.171018 3.544626 1.090888 2.736749 36 H 2.170837 4.236393 2.700589 1.093050 3.439773 37 H 2.163770 4.699068 4.013166 1.093083 2.718689 38 H 3.217836 2.404952 2.735694 3.771430 3.741290 39 H 3.746711 3.873325 2.128295 3.621134 4.934114 40 H 5.150161 5.083101 3.426089 5.633024 6.461775 41 H 5.619019 5.714863 3.426162 5.380436 7.020254 42 H 5.078938 2.872483 3.903495 6.380753 5.604758 43 H 4.946233 5.441163 7.184535 5.796172 3.496980 44 H 6.482101 4.455649 5.010252 7.272322 6.979281 45 H 6.352390 6.867363 8.598824 6.902610 4.858217 46 H 4.552315 5.179688 6.189244 4.603402 3.702328 47 H 8.295292 8.715215 10.415134 8.644099 6.871677 48 H 7.033786 7.480707 8.555468 6.964780 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631928 6.808521 0.000000 19 C 1.384410 2.782277 7.990676 0.000000 20 C 2.757058 1.390845 8.142817 2.423865 0.000000 21 C 3.720207 4.288948 6.806570 4.478964 4.968638 22 C 6.648111 7.285487 1.372740 7.999752 8.550138 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903842 7.786316 1.469629 9.254921 9.154903 25 C 4.861503 4.328643 7.237758 5.529088 5.053329 26 C 9.117619 9.145213 2.510049 10.482706 10.510226 27 C 8.097932 7.561351 2.478922 9.399765 8.933405 28 C 10.310572 10.136676 3.778514 11.668277 11.514808 29 C 9.417345 8.728040 3.758380 10.702014 10.089644 30 C 10.450997 9.955826 4.270742 11.773997 11.330044 31 C 11.795454 11.172365 5.699779 13.103946 12.536801 32 H 2.737327 3.840781 4.307102 3.963156 4.805917 33 H 4.134280 4.488499 3.602851 5.466098 5.744434 34 H 2.891728 4.130457 4.755227 4.170801 5.125257 35 H 4.566250 3.837875 4.079909 5.586691 4.992761 36 H 3.377545 2.988427 5.339507 4.157670 3.834861 37 H 4.549278 4.619431 4.296254 5.509132 5.565848 38 H 4.019685 2.911163 4.912683 5.076480 4.230145 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152633 3.865596 8.642466 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644261 4.777224 7.078298 4.330002 5.335726 43 H 7.566085 8.324833 2.218451 8.906871 9.576062 44 H 5.749538 4.879494 7.945270 6.311809 5.509599 45 H 9.243665 9.539392 2.743480 10.610959 10.878274 46 H 7.330851 6.597826 2.663345 8.588048 7.958787 47 H 11.244275 11.168487 4.655469 12.610663 12.545272 48 H 9.755278 8.808447 4.626447 10.985250 10.136983 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029954 8.838847 0.000000 24 C 7.794557 2.538645 9.791055 0.000000 25 C 2.086570 7.652995 5.590007 7.924507 0.000000 26 C 8.852610 3.030025 11.093486 1.402127 9.055830 27 C 7.936113 3.772590 9.744822 1.401826 7.709528 28 C 9.883987 4.412453 12.195318 2.423650 9.872905 29 C 9.069404 4.954927 10.977515 2.423792 8.649554 30 C 9.987178 5.218169 12.148554 2.801346 9.692543 31 C 11.210973 6.623675 13.417958 4.230402 10.765376 32 H 4.929349 4.213961 4.829998 5.685374 6.023655 33 H 3.208297 3.810967 6.127740 4.619770 3.868350 34 H 2.646650 4.575531 5.115144 6.014870 4.133099 35 H 6.382241 4.856902 5.738617 4.878532 6.504968 36 H 6.127426 5.779513 4.325400 6.384896 6.556322 37 H 6.989398 4.637628 5.936472 5.353084 7.577070 38 H 3.679610 5.651647 5.129461 5.596218 3.147046 39 H 4.684176 7.266556 3.374083 7.406544 4.284262 40 H 4.983915 8.500551 2.161516 9.970629 6.271220 41 H 5.760228 9.423681 2.143443 9.829090 5.527616 42 H 1.081255 6.924626 5.119660 8.182884 3.146343 43 H 7.595596 1.080581 9.809716 2.947932 8.457567 44 H 3.131922 8.474920 6.178959 8.491088 1.081304 45 H 9.020276 2.734643 11.339590 2.163449 9.450553 46 H 7.315728 4.032623 8.835664 2.144818 6.982092 47 H 10.746608 5.075063 13.187778 3.407519 10.795537 48 H 9.384344 5.896532 11.128795 3.407726 8.735484 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787337 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400824 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806539 6.133302 8.072625 7.511670 8.386583 33 H 5.709752 4.911623 6.804961 6.148410 6.999014 34 H 7.048155 6.464198 8.264025 7.770590 8.588527 35 H 6.211568 4.667498 7.149913 5.852141 7.001047 36 H 7.676301 6.349115 8.732419 7.586790 8.698688 37 H 6.506716 5.546855 7.603078 6.796057 7.734568 38 H 6.924806 5.236938 7.774028 6.310433 7.511422 39 H 8.794836 7.002203 9.678293 8.076359 9.363718 40 H 11.139582 10.224126 12.374202 11.553816 12.569809 41 H 11.209317 9.477709 12.141174 10.556062 11.849045 42 H 9.172722 8.486741 10.285280 9.676663 10.519819 43 H 2.924130 4.318471 4.259326 5.319259 5.300020 44 H 9.621298 8.125587 10.326257 8.943166 10.019372 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314917 3.267285 0.000000 34 H 9.949114 2.606437 1.780764 0.000000 35 H 8.242542 3.058884 4.237519 4.730086 0.000000 36 H 9.976712 2.501385 4.709217 4.529979 1.776824 37 H 9.043347 2.479274 4.850794 4.872644 1.774743 38 H 8.676891 4.031683 2.579978 3.457967 3.467103 39 H 10.511519 4.295906 4.523059 4.587548 3.519180 40 H 13.926527 4.492677 6.144103 4.649964 6.461707 41 H 12.992835 5.783567 6.598873 6.127121 5.550922 42 H 11.790376 4.886855 3.595794 2.547118 6.814281 43 H 6.634989 5.148146 4.651358 5.356378 5.914036 44 H 10.994563 6.956052 4.761088 5.185179 7.101983 45 H 4.581162 6.839942 5.913840 7.067226 6.678395 46 H 4.599323 5.561067 4.424111 5.957881 3.807752 47 H 2.672070 8.952579 7.694209 9.104376 8.170302 48 H 2.674057 8.040044 6.640404 8.296696 6.068972 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807060 0.000000 39 H 3.126642 4.676642 2.427344 0.000000 40 H 4.968823 6.162080 6.053179 4.949699 0.000000 41 H 4.497174 6.266441 4.782458 2.502806 4.297323 42 H 6.391001 7.161928 4.508360 5.347401 4.613560 43 H 6.816738 5.600454 6.645072 8.327404 9.339362 44 H 7.239606 8.323976 3.672053 4.670914 7.088237 45 H 7.989411 6.720109 7.451794 9.301065 11.178757 46 H 5.514398 4.931893 4.326825 5.982578 9.464923 47 H 9.719789 8.518050 8.804421 10.736517 13.278710 48 H 7.830815 7.208443 6.398036 8.050654 11.895052 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468832 7.588587 0.000000 44 H 5.794827 4.163030 9.281444 0.000000 45 H 11.648697 9.217447 2.264299 10.098709 0.000000 46 H 8.457021 7.930594 4.785625 7.373493 4.294284 47 H 13.193121 11.100784 4.711440 11.255820 2.455788 48 H 10.499111 10.081644 6.340762 8.909190 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301533 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757881 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978375239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2838 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3182 626. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000001378 -0.000001143 2 9 0.000000158 -0.000001120 -0.000000407 3 9 -0.000000310 0.000000333 -0.000000196 4 8 -0.000000206 0.000000611 0.000000092 5 7 -0.000000612 -0.000000326 0.000001399 6 7 0.000000062 -0.000000106 -0.000000397 7 7 -0.000000100 0.000000151 0.000001525 8 7 0.000000068 -0.000000627 0.000002216 9 7 -0.000000332 0.000001297 0.000000144 10 6 0.000000136 -0.000000235 0.000000253 11 6 0.000000144 -0.000000018 -0.000000705 12 6 0.000000094 -0.000000652 0.000000302 13 6 -0.000000140 0.000000102 -0.000000176 14 6 0.000000050 0.000000424 -0.000001248 15 6 0.000000194 -0.000000385 -0.000000739 16 6 0.000000288 -0.000000532 0.000000005 17 6 -0.000000007 0.000000815 0.000000216 18 6 0.000000056 -0.000000395 -0.000000695 19 6 -0.000000245 -0.000000395 -0.000000452 20 6 -0.000000287 0.000000803 0.000000075 21 6 0.000000183 -0.000001144 0.000001734 22 6 0.000000285 -0.000001156 -0.000000699 23 6 0.000000465 0.000000321 0.000000075 24 6 0.000000080 -0.000000085 -0.000000557 25 6 -0.000000306 0.000000002 0.000002243 26 6 0.000000173 -0.000000334 -0.000000728 27 6 -0.000000128 0.000000642 -0.000000044 28 6 -0.000000105 -0.000000024 -0.000000582 29 6 0.000000080 0.000001059 0.000000010 30 6 -0.000000116 0.000000614 -0.000000126 31 6 0.000000139 0.000001262 -0.000000176 32 1 0.000000200 -0.000000731 -0.000000923 33 1 0.000000003 -0.000000580 0.000000689 34 1 -0.000000006 -0.000001238 0.000000407 35 1 -0.000000002 0.000000916 -0.000001066 36 1 0.000000026 0.000000621 -0.000001336 37 1 0.000000167 0.000000275 -0.000001846 38 1 0.000000007 0.000000768 0.000000795 39 1 -0.000000151 0.000001180 0.000000256 40 1 0.000000205 -0.000000875 -0.000000331 41 1 -0.000000148 0.000001388 0.000000216 42 1 -0.000000116 -0.000001397 0.000001525 43 1 0.000000294 -0.000001545 -0.000000873 44 1 -0.000000342 0.000000455 0.000002646 45 1 0.000000173 -0.000001022 -0.000000718 46 1 -0.000000117 0.000000952 -0.000000223 47 1 0.000000086 -0.000000308 -0.000000518 48 1 -0.000000188 0.000001617 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000737 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 0.000000070 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 116 DE= 8.64D-12 DEPred=-2.59D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00162 0.00255 0.00339 0.00369 0.00572 Eigenvalues --- 0.00631 0.00979 0.01248 0.01483 0.01526 Eigenvalues --- 0.01807 0.01917 0.02000 0.02068 0.02075 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02185 Eigenvalues --- 0.02200 0.02205 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02281 0.02305 0.02465 Eigenvalues --- 0.02502 0.02520 0.02758 0.02903 0.03919 Eigenvalues --- 0.04824 0.04966 0.05338 0.05574 0.05639 Eigenvalues --- 0.05717 0.05867 0.06125 0.06558 0.06618 Eigenvalues --- 0.07010 0.08267 0.08415 0.09334 0.12507 Eigenvalues --- 0.14649 0.15050 0.15438 0.15984 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16019 Eigenvalues --- 0.16091 0.16094 0.16212 0.17076 0.17184 Eigenvalues --- 0.17925 0.19005 0.20586 0.22077 0.22341 Eigenvalues --- 0.22750 0.23174 0.23356 0.23963 0.24193 Eigenvalues --- 0.24498 0.24760 0.24961 0.25032 0.25220 Eigenvalues --- 0.25395 0.25768 0.25896 0.26851 0.27202 Eigenvalues --- 0.28291 0.28832 0.29751 0.31056 0.31683 Eigenvalues --- 0.32377 0.33184 0.33875 0.34458 0.34505 Eigenvalues --- 0.34545 0.34581 0.34781 0.35330 0.35404 Eigenvalues --- 0.35414 0.35471 0.35493 0.35539 0.35562 Eigenvalues --- 0.35628 0.35659 0.35869 0.36001 0.36092 Eigenvalues --- 0.36309 0.41392 0.42264 0.42514 0.43022 Eigenvalues --- 0.43061 0.45082 0.45236 0.45704 0.46448 Eigenvalues --- 0.46778 0.47110 0.47660 0.47722 0.47800 Eigenvalues --- 0.48976 0.49399 0.49698 0.50497 0.52643 Eigenvalues --- 0.53680 0.54705 0.56069 0.57034 0.61387 Eigenvalues --- 0.64367 0.67673 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.92502856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62254294D-03 Quartic linear search produced a step of -0.58374. Iteration 1 RMS(Cart)= 0.00003444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 -0.00000 0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R32 2.59410 0.00000 -0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 -0.00000 0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 -0.00000 0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 -0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94493 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 -0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 0.00000 0.00000 -0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 0.00000 1.98245 A37 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 -0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 -0.00000 0.00000 -0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 -0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 -0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08593 -0.00000 -0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 0.00000 -0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 -0.00000 0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 -0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 -0.00000 -0.00000 0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 -0.00000 0.00000 -0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 -0.00000 -0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 -0.00000 0.00000 -0.00000 3.12605 D3 -0.00457 0.00000 -0.00000 0.00000 0.00000 -0.00457 D4 3.13260 -0.00000 -0.00001 0.00000 -0.00000 3.13259 D5 -2.79618 0.00000 0.00001 0.00000 0.00001 -2.79617 D6 -0.71620 0.00000 0.00001 0.00000 0.00001 -0.71618 D7 1.40694 0.00000 0.00001 0.00000 0.00001 1.40695 D8 3.10187 0.00000 0.00000 0.00000 0.00001 3.10188 D9 0.00170 -0.00000 -0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 0.00000 0.00000 -0.99422 D11 1.08933 0.00000 0.00000 0.00000 0.00000 1.08934 D12 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D13 2.09610 0.00000 0.00001 0.00001 0.00001 2.09611 D14 -2.10353 0.00000 0.00001 0.00001 0.00002 -2.10352 D15 -0.04091 0.00000 0.00001 0.00001 0.00002 -0.04090 D16 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00702 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10159 -0.00000 -0.00001 -0.00000 -0.00001 -3.10160 D19 0.04682 -0.00000 -0.00001 -0.00000 -0.00001 0.04681 D20 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 0.00000 0.00000 -0.00000 0.00000 -3.12479 D22 0.00276 0.00000 -0.00000 0.00000 -0.00000 0.00276 D23 -3.13385 -0.00000 0.00000 -0.00000 0.00000 -3.13385 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D29 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D30 -0.90734 -0.00000 0.00000 0.00000 0.00000 -0.90733 D31 1.25610 0.00000 0.00000 0.00000 0.00000 1.25610 D32 -2.97755 0.00000 0.00000 0.00000 0.00000 -2.97754 D33 -2.97794 -0.00000 0.00000 0.00000 0.00000 -2.97794 D34 -0.81451 -0.00000 0.00000 0.00000 0.00000 -0.81451 D35 1.23503 -0.00000 0.00000 0.00000 0.00000 1.23503 D36 1.18913 0.00000 0.00000 0.00000 0.00000 1.18914 D37 -2.93061 0.00000 0.00000 0.00000 0.00000 -2.93061 D38 -0.88108 0.00000 0.00000 0.00000 0.00000 -0.88107 D39 1.17210 -0.00000 -0.00000 -0.00000 -0.00001 1.17210 D40 -0.91221 0.00000 -0.00000 -0.00000 -0.00001 -0.91222 D41 -3.01295 -0.00000 -0.00000 -0.00000 -0.00001 -3.01295 D42 -3.05993 -0.00000 -0.00000 -0.00000 -0.00000 -3.05994 D43 1.13894 0.00000 -0.00000 -0.00000 -0.00001 1.13893 D44 -0.96180 -0.00000 -0.00000 -0.00000 -0.00001 -0.96180 D45 -0.95515 -0.00000 -0.00000 -0.00000 -0.00000 -0.95516 D46 -3.03947 0.00000 -0.00000 -0.00000 -0.00001 -3.03947 D47 1.14298 -0.00000 -0.00000 -0.00000 -0.00001 1.14298 D48 -3.08548 0.00000 -0.00000 -0.00000 -0.00000 -3.08548 D49 0.06268 0.00000 -0.00000 -0.00000 -0.00001 0.06267 D50 1.13784 0.00000 -0.00000 -0.00000 -0.00000 1.13784 D51 -1.99718 0.00000 -0.00000 -0.00000 -0.00001 -1.99719 D52 -0.97456 -0.00000 -0.00000 -0.00000 -0.00000 -0.97456 D53 2.17361 -0.00000 -0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 0.00000 -0.00000 -0.00000 -0.00000 1.12464 D55 -0.97655 0.00000 -0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 0.00000 -0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 -0.00000 -0.00000 -0.00000 -0.00000 -1.06628 D58 3.11571 -0.00000 -0.00000 0.00000 -0.00000 3.11571 D59 1.02455 -0.00000 -0.00000 -0.00000 -0.00000 1.02455 D60 -3.11777 0.00000 0.00000 0.00000 0.00000 -3.11777 D61 1.06422 0.00000 0.00000 0.00000 0.00000 1.06422 D62 -1.02694 0.00000 0.00000 0.00000 0.00000 -1.02694 D63 1.93050 0.00000 0.00001 0.00001 0.00002 1.93052 D64 -1.23583 0.00000 0.00001 0.00001 0.00001 -1.23582 D65 -2.17804 0.00000 0.00001 0.00001 0.00002 -2.17802 D66 0.93882 0.00000 0.00001 0.00001 0.00001 0.93883 D67 -0.10804 0.00000 0.00001 0.00000 0.00001 -0.10803 D68 3.00881 -0.00000 0.00001 0.00001 0.00001 3.00882 D69 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 0.00000 0.00000 0.00000 0.00000 3.13635 D72 -0.00485 -0.00000 -0.00000 0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00000 0.00382 D76 -3.12895 0.00000 0.00000 -0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D78 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 0.00000 0.00000 -0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 -0.00000 -0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 -0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 0.00000 0.00213 D86 -3.13457 0.00000 0.00001 -0.00000 0.00001 -3.13456 D87 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D89 -3.03801 0.00000 0.00005 -0.00001 0.00004 -3.03797 D90 0.10435 0.00000 0.00005 -0.00001 0.00004 0.10439 D91 0.10922 0.00000 0.00005 -0.00001 0.00004 0.10926 D92 -3.03160 0.00000 0.00005 -0.00001 0.00004 -3.03156 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 -0.00000 -0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00001 -0.00000 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 -0.00000 0.00000 0.00488 D104 -3.12840 0.00000 0.00001 -0.00000 0.00001 -3.12839 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 -0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 -0.00000 0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 -0.00000 0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 -0.00000 0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13098 -0.00000 -0.00000 0.00000 -0.00000 3.13097 D112 -0.00671 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.518109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721255 2.571820 2 9 0 -3.563304 -1.081508 1.750257 3 9 0 -7.003148 -1.086610 -1.416457 4 8 0 -0.861109 0.263012 -1.266420 5 7 0 -2.108789 2.032587 0.713269 6 7 0 1.543380 -1.030782 0.240098 7 7 0 -1.804676 2.730434 -0.400529 8 7 0 -3.487966 3.731865 0.714504 9 7 0 8.626442 0.976613 -1.667280 10 6 0 -1.548772 -0.219160 -0.143084 11 6 0 -0.888389 -1.573942 0.260456 12 6 0 -1.411875 0.799740 1.011142 13 6 0 -3.027572 -0.455754 -0.472382 14 6 0 -0.801921 -2.522864 -0.936001 15 6 0 0.473208 -1.397046 0.874661 16 6 0 -3.961895 -0.872440 0.475507 17 6 0 -3.506025 -0.265229 -1.770078 18 6 0 2.642917 -0.977245 1.065331 19 6 0 -5.298926 -1.091088 0.190668 20 6 0 -4.839359 -0.472336 -2.107388 21 6 0 -3.115104 2.640403 1.360355 22 6 0 2.394473 -1.319068 2.371413 23 6 0 -5.715843 -0.882085 -1.115284 24 6 0 3.936045 -0.568144 0.499411 25 6 0 -2.661445 3.737621 -0.355478 26 6 0 5.118842 -0.609048 1.251260 27 6 0 3.995107 -0.122721 -0.828454 28 6 0 6.325092 -0.212465 0.699465 29 6 0 5.196986 0.275486 -1.390848 30 6 0 6.371535 0.234050 -0.628600 31 6 0 7.614822 0.643487 -1.202015 32 1 0 -1.536542 -2.017190 1.023375 33 1 0 -0.351217 1.024849 1.150454 34 1 0 -1.821699 0.405573 1.941214 35 1 0 -0.139624 -2.106765 -1.696435 36 1 0 -1.790439 -2.680089 -1.375171 37 1 0 -0.406720 -3.491408 -0.618874 38 1 0 -1.041924 1.220489 -1.327637 39 1 0 -2.795741 0.047129 -2.527376 40 1 0 -5.987951 -1.412735 0.962339 41 1 0 -5.199578 -0.321581 -3.118695 42 1 0 -3.531526 2.262179 2.283746 43 1 0 3.077077 -1.351399 3.208468 44 1 0 -2.680759 4.500104 -1.121941 45 1 0 5.103973 -0.961168 2.277608 46 1 0 3.079659 -0.093582 -1.408897 47 1 0 7.235627 -0.248675 1.288009 48 1 0 5.233720 0.620575 -2.418735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608802 4.267310 6.290360 0.000000 5 N 5.067106 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705770 3.118504 4.790246 7 N 5.927956 4.716944 6.528863 2.779975 1.349082 8 N 7.147255 4.924127 6.333656 4.780939 2.188533 9 N 9.349039 12.825963 15.767177 9.522791 11.046596 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665050 2.951954 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915701 4.113238 6.383485 2.806027 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387881 5.635756 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947525 3.769022 6.059554 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131824 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620261 11.117792 5.178964 6.584038 25 C 7.067917 5.335867 6.576417 4.017951 2.086813 26 C 4.704571 8.709298 12.421248 6.546680 7.714034 27 C 4.969550 8.043543 11.056059 4.891159 6.654308 28 C 6.078417 9.981972 13.523433 7.465405 8.727589 29 C 6.287439 9.404820 12.275961 6.059385 7.803144 30 C 6.763993 10.300033 13.462801 7.260771 8.772186 31 C 8.189153 11.689398 14.721558 8.484711 10.007324 32 H 2.771178 2.347684 6.058262 3.301317 4.101747 33 H 3.279886 3.887673 7.436092 2.584892 2.072613 34 H 3.390624 2.298056 6.352006 3.351413 2.058505 35 H 4.375478 4.965121 6.944571 2.514219 5.178661 36 H 4.786861 3.932787 5.450983 3.088257 5.164519 37 H 3.825538 4.624329 7.066261 3.836855 5.931793 38 H 5.200375 4.596736 6.392713 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753419 5.457017 42 H 5.849641 3.386128 6.079313 4.871496 2.131499 43 H 2.447902 6.803960 11.093736 6.175780 6.676121 44 H 8.004255 6.338991 7.069735 4.613562 3.127905 45 H 4.436945 8.684139 12.658761 7.045634 7.964526 46 H 4.894650 7.421941 10.131592 3.959433 5.995347 47 H 6.780631 10.840857 14.517540 8.505531 9.636005 48 H 7.110597 9.882571 12.395966 6.213101 8.106520 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653111 12.650028 0.000000 10 C 3.219776 2.971847 4.484031 10.357994 0.000000 11 C 2.491774 4.450184 5.925838 10.037605 1.560251 12 C 3.560737 2.423776 3.604928 10.391008 1.545683 13 C 4.661747 3.413566 4.376850 11.802351 1.533383 14 C 3.018270 5.374885 7.004331 10.083410 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289724 4.634798 12.902588 2.575382 17 C 5.488476 3.707324 4.706403 12.196290 2.545599 18 C 1.375811 5.972999 7.738638 6.862019 4.427777 19 C 6.842750 5.211846 5.178307 14.200114 3.864622 20 C 6.823628 4.730793 5.240672 13.550680 3.840644 21 C 6.036061 2.196824 1.321908 12.239227 3.590379 22 C 2.313000 6.458713 7.928453 7.772943 4.804338 23 C 7.386168 5.372002 5.440597 14.472754 4.330026 24 C 2.450739 6.681795 8.582091 5.392648 5.533336 25 C 6.385368 1.323068 1.352047 11.694460 4.115735 26 C 3.739550 7.862293 9.654469 4.830679 6.822996 27 C 2.824419 6.477738 8.557741 4.833367 5.586915 28 C 4.872929 8.715720 10.576109 3.508789 7.918817 29 C 4.208938 7.485370 9.581620 3.511291 6.877996 30 C 5.066115 8.551864 10.547436 2.591305 7.948106 31 C 6.461059 9.681151 11.682596 1.162248 9.264824 32 H 3.327528 4.963803 6.079070 10.931090 2.143289 33 H 2.940045 2.725273 4.166195 9.409587 2.157530 34 H 4.034930 3.299853 3.917332 11.068467 2.192961 35 H 2.782158 5.277336 7.149380 9.292577 2.821640 36 H 4.055078 5.497627 6.954244 11.043922 2.762719 37 H 3.255059 6.380696 7.965404 10.132147 3.498323 38 H 3.769590 1.929055 4.057151 9.677403 1.932008 39 H 5.258210 3.564522 4.956434 11.492170 2.703829 40 H 7.575517 6.043430 5.725230 15.040092 4.727884 41 H 7.566501 5.313058 5.835534 13.962477 4.710960 42 H 6.385512 3.225927 2.150441 12.848326 3.997232 43 H 3.356522 7.315582 8.669442 7.745193 5.823516 44 H 7.091488 2.102306 2.148093 11.856019 4.950860 45 H 4.102940 8.278272 9.914095 5.632488 7.118240 46 H 2.440837 5.731370 7.891551 5.654987 4.800045 47 H 5.840503 9.667126 11.452906 3.488472 8.900256 48 H 4.838904 7.619953 9.775742 3.493138 7.203190 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670694 4.427408 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162067 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543755 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164377 6.685253 8.328175 6.595623 4.727017 27 C 5.209636 5.785369 7.039582 5.365047 4.114399 28 C 7.353956 7.809120 9.428931 7.668573 5.973146 29 C 6.571071 7.051343 8.307926 6.635098 5.499452 30 C 7.534306 7.974348 9.425680 7.691134 6.301630 31 C 8.908447 9.295361 10.723863 8.996561 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078947 2.872485 3.903508 6.380764 5.604760 43 H 4.946233 5.441170 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352386 6.867388 8.598832 6.902591 4.858214 46 H 4.552320 5.179623 6.189224 4.603445 3.702330 47 H 8.295290 8.715223 10.415138 8.644092 6.871675 48 H 7.033790 7.480648 8.555449 6.964817 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720225 4.288953 6.806557 4.478981 4.968645 22 C 6.648108 7.285492 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154905 25 C 4.861519 4.328650 7.237742 5.529106 5.053338 26 C 9.117618 9.145219 2.510049 10.482705 10.510231 27 C 8.097918 7.561345 2.478921 9.399755 8.933403 28 C 10.310569 10.136680 3.778513 11.668276 11.514813 29 C 9.417330 8.728034 3.758380 10.702004 10.089642 30 C 10.450988 9.955825 4.270742 11.773991 11.330046 31 C 11.795444 11.172363 5.699779 13.103939 12.536801 32 H 2.737325 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602841 5.466096 5.744433 34 H 2.891721 4.130450 4.755223 4.170793 5.125248 35 H 4.566251 3.837882 4.079914 5.586695 4.992770 36 H 3.377548 2.988434 5.339511 4.157675 3.834870 37 H 4.549278 4.619437 4.296260 5.509135 5.565856 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644280 4.777230 7.078287 4.330020 5.335733 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749555 4.879502 7.945252 6.311828 5.509611 45 H 9.243669 9.539401 2.743479 10.610962 10.878281 46 H 7.330831 6.597814 2.663345 8.588034 7.958781 47 H 11.244276 11.168493 4.655468 12.610663 12.545278 48 H 9.755258 8.808436 4.626447 10.985236 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794530 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590021 7.924476 0.000000 26 C 8.852609 3.030026 11.093488 1.402127 9.055827 27 C 7.936046 3.772588 9.744817 1.401826 7.709451 28 C 9.883973 4.412454 12.195319 2.423649 9.872889 29 C 9.069331 4.954926 10.977510 2.423791 8.649468 30 C 9.987131 5.218168 12.148552 2.801346 9.692489 31 C 11.210920 6.623674 13.417955 4.230403 10.765313 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208292 3.810971 6.127738 4.619751 3.868348 34 H 2.646651 4.575539 5.115134 6.014859 4.133100 35 H 6.382245 4.856901 5.738623 4.878541 6.504967 36 H 6.127436 5.779512 4.325408 6.384903 6.556328 37 H 6.989406 4.637624 5.936478 5.353096 7.577072 38 H 3.679610 5.651650 5.129467 5.596203 3.147045 39 H 4.684177 7.266563 3.374083 7.406547 4.284263 40 H 4.983934 8.500546 2.161516 9.970623 6.271240 41 H 5.760232 9.423687 2.143443 9.829094 5.527622 42 H 1.081255 6.924628 5.119672 8.182860 3.146343 43 H 7.595598 1.080581 9.809716 2.947932 8.457569 44 H 3.131922 8.474920 6.178976 8.491055 1.081304 45 H 9.020305 2.734646 11.339594 2.163448 9.450581 46 H 7.315635 4.032621 8.835655 2.144818 6.981983 47 H 10.746610 5.075064 13.187782 3.407519 10.795538 48 H 9.384246 5.896529 11.128787 3.407726 8.735367 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709757 4.911571 6.804957 6.148359 6.998985 34 H 7.048163 6.464161 8.264025 7.770553 8.588507 35 H 6.211564 4.667528 7.149913 5.852171 7.001062 36 H 7.676296 6.349140 8.732419 7.586816 8.698701 37 H 6.506708 5.546897 7.603077 6.796099 7.734590 38 H 6.924807 5.236896 7.774022 6.310390 7.511397 39 H 8.794844 7.002200 9.678300 8.076355 9.363719 40 H 11.139579 10.224114 12.374198 11.553804 12.569800 41 H 11.209324 9.477710 12.141181 10.556064 11.849049 42 H 9.172723 8.486680 10.285268 9.676596 10.519776 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621294 8.125505 10.326237 8.943074 10.019313 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314886 3.267284 0.000000 34 H 9.949091 2.606438 1.780764 0.000000 35 H 8.242558 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501385 4.709216 4.529978 1.776824 37 H 9.043371 2.479274 4.850792 4.872645 1.774743 38 H 8.676864 4.031684 2.579978 3.457965 3.467100 39 H 10.511520 4.295908 4.523060 4.587541 3.519188 40 H 13.926518 4.492675 6.144100 4.649956 6.461709 41 H 12.992840 5.783569 6.598872 6.127112 5.550932 42 H 11.790326 4.886869 3.595789 2.547121 6.814288 43 H 6.634987 5.148145 4.651363 5.356388 5.914035 44 H 10.994494 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839937 5.913869 7.067254 6.678377 46 H 4.599323 5.561073 4.424034 5.957827 3.807804 47 H 2.672071 8.952576 7.694218 9.104387 8.170295 48 H 2.674057 8.040049 6.640337 8.296645 6.069014 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126648 4.676649 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391015 7.161940 4.508362 5.347403 4.613581 43 H 6.816736 5.600449 6.645076 8.327411 9.339357 44 H 7.239612 8.323978 3.672052 4.670916 7.088259 45 H 7.989394 6.720079 7.451810 9.301076 11.178758 46 H 5.514437 4.931957 4.326758 5.982568 9.464907 47 H 9.719782 8.518039 8.804425 10.736526 13.278708 48 H 7.830851 7.208500 6.397976 8.050645 11.895037 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468837 7.588590 0.000000 44 H 5.794836 4.163030 9.281444 0.000000 45 H 11.648705 9.217476 2.264308 10.098737 0.000000 46 H 8.457019 7.930510 4.785621 7.373379 4.294283 47 H 13.193130 11.100787 4.711443 11.255819 2.455788 48 H 10.499110 10.081554 6.340757 8.909063 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980081920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 367 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000229 -0.000001410 -0.000000948 2 9 0.000000157 -0.000001146 -0.000000359 3 9 -0.000000032 0.000000359 -0.000000127 4 8 -0.000000111 0.000000623 0.000000229 5 7 -0.000000068 -0.000000512 0.000001231 6 7 0.000000016 -0.000000078 -0.000000580 7 7 -0.000000184 0.000000078 0.000001737 8 7 -0.000000172 -0.000000534 0.000002228 9 7 -0.000000136 0.000001393 0.000000062 10 6 0.000000016 -0.000000022 0.000000092 11 6 0.000000141 -0.000000203 -0.000000721 12 6 -0.000000013 -0.000000600 0.000000583 13 6 0.000000011 0.000000080 -0.000000013 14 6 0.000000089 0.000000473 -0.000001262 15 6 0.000000131 -0.000000396 -0.000000758 16 6 0.000000068 -0.000000505 -0.000000137 17 6 -0.000000101 0.000000753 0.000000098 18 6 0.000000100 -0.000000441 -0.000000680 19 6 0.000000050 -0.000000404 -0.000000269 20 6 -0.000000134 0.000000844 0.000000088 21 6 -0.000000004 -0.000000977 0.000001670 22 6 0.000000215 -0.000001139 -0.000000771 23 6 0.000000017 0.000000271 -0.000000058 24 6 0.000000038 -0.000000061 -0.000000490 25 6 -0.000000291 0.000000021 0.000002233 26 6 0.000000218 -0.000000367 -0.000000577 27 6 -0.000000012 0.000000687 -0.000000310 28 6 0.000000089 0.000000057 -0.000000662 29 6 0.000000096 0.000001054 -0.000000009 30 6 0.000000019 0.000000704 -0.000000193 31 6 -0.000000414 0.000000996 0.000000090 32 1 0.000000166 -0.000000655 -0.000000966 33 1 -0.000000018 -0.000000656 0.000000624 34 1 0.000000102 -0.000001158 0.000000353 35 1 0.000000015 0.000000900 -0.000001087 36 1 0.000000057 0.000000635 -0.000001305 37 1 0.000000160 0.000000296 -0.000001822 38 1 -0.000000150 0.000000670 0.000000763 39 1 -0.000000148 0.000001200 0.000000232 40 1 0.000000140 -0.000000866 -0.000000367 41 1 -0.000000164 0.000001384 0.000000181 42 1 -0.000000011 -0.000001456 0.000001507 43 1 0.000000280 -0.000001580 -0.000000844 44 1 -0.000000331 0.000000443 0.000002650 45 1 0.000000166 -0.000000971 -0.000000756 46 1 -0.000000106 0.000000931 -0.000000178 47 1 0.000000022 -0.000000304 -0.000000523 48 1 -0.000000210 0.000001589 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000034 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 DE= -3.64D-11 DEPred=-2.52D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00168 0.00241 0.00339 0.00366 0.00569 Eigenvalues --- 0.00628 0.00980 0.01244 0.01489 0.01525 Eigenvalues --- 0.01807 0.01917 0.02006 0.02068 0.02075 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02281 0.02306 0.02465 Eigenvalues --- 0.02503 0.02521 0.02757 0.02905 0.03925 Eigenvalues --- 0.04859 0.04965 0.05257 0.05574 0.05637 Eigenvalues --- 0.05717 0.05869 0.06118 0.06550 0.06618 Eigenvalues --- 0.07023 0.08274 0.08415 0.09334 0.12513 Eigenvalues --- 0.14768 0.15079 0.15441 0.15984 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16015 0.16020 Eigenvalues --- 0.16092 0.16100 0.16213 0.17086 0.17178 Eigenvalues --- 0.17943 0.19008 0.20678 0.22077 0.22341 Eigenvalues --- 0.22753 0.23196 0.23360 0.23969 0.24197 Eigenvalues --- 0.24495 0.24756 0.24959 0.25030 0.25217 Eigenvalues --- 0.25402 0.25768 0.25894 0.26853 0.27218 Eigenvalues --- 0.28351 0.28842 0.29750 0.31128 0.31681 Eigenvalues --- 0.32383 0.33198 0.33875 0.34458 0.34507 Eigenvalues --- 0.34544 0.34583 0.34783 0.35330 0.35403 Eigenvalues --- 0.35422 0.35466 0.35503 0.35540 0.35564 Eigenvalues --- 0.35625 0.35667 0.35874 0.36003 0.36103 Eigenvalues --- 0.36312 0.41370 0.42205 0.42525 0.43062 Eigenvalues --- 0.43203 0.45172 0.45227 0.45720 0.46422 Eigenvalues --- 0.46780 0.47072 0.47680 0.47727 0.47807 Eigenvalues --- 0.48981 0.49399 0.49682 0.50537 0.52615 Eigenvalues --- 0.53697 0.54697 0.56107 0.57050 0.61410 Eigenvalues --- 0.64367 0.67737 1.26811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.88089154D-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= 1.67803992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 -0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 -0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.310194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721269 2.571816 2 9 0 -3.563302 -1.081498 1.750261 3 9 0 -7.003151 -1.086606 -1.416447 4 8 0 -0.861110 0.263006 -1.266426 5 7 0 -2.108782 2.032588 0.713263 6 7 0 1.543378 -1.030783 0.240098 7 7 0 -1.804672 2.730431 -0.400538 8 7 0 -3.487956 3.731868 0.714497 9 7 0 8.626437 0.976633 -1.667271 10 6 0 -1.548771 -0.219163 -0.143086 11 6 0 -0.888391 -1.573945 0.260455 12 6 0 -1.411869 0.799740 1.011137 13 6 0 -3.027572 -0.455754 -0.472381 14 6 0 -0.801924 -2.522869 -0.936001 15 6 0 0.473206 -1.397051 0.874660 16 6 0 -3.961895 -0.872434 0.475511 17 6 0 -3.506027 -0.265234 -1.770077 18 6 0 2.642915 -0.977251 1.065331 19 6 0 -5.298927 -1.091081 0.190675 20 6 0 -4.839362 -0.472339 -2.107384 21 6 0 -3.115093 2.640407 1.360350 22 6 0 2.394473 -1.319080 2.371411 23 6 0 -5.715845 -0.882083 -1.115277 24 6 0 3.936043 -0.568145 0.499412 25 6 0 -2.661439 3.737619 -0.355488 26 6 0 5.118841 -0.609056 1.251259 27 6 0 3.995103 -0.122710 -0.828449 28 6 0 6.325090 -0.212467 0.699466 29 6 0 5.196981 0.275503 -1.390841 30 6 0 6.371532 0.234059 -0.628595 31 6 0 7.614817 0.643502 -1.202007 32 1 0 -1.536545 -2.017191 1.023374 33 1 0 -0.351211 1.024847 1.150445 34 1 0 -1.821692 0.405575 1.941210 35 1 0 -0.139625 -2.106772 -1.696435 36 1 0 -1.790442 -2.680092 -1.375172 37 1 0 -0.406726 -3.491414 -0.618872 38 1 0 -1.041923 1.220483 -1.327645 39 1 0 -2.795743 0.047119 -2.527378 40 1 0 -5.987951 -1.412723 0.962349 41 1 0 -5.199583 -0.321589 -3.118691 42 1 0 -3.531513 2.262187 2.283744 43 1 0 3.077078 -1.351415 3.208465 44 1 0 -2.680754 4.500100 -1.121953 45 1 0 5.103974 -0.961186 2.277604 46 1 0 3.079655 -0.093566 -1.408890 47 1 0 7.235626 -0.248684 1.288008 48 1 0 5.233714 0.620601 -2.418725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608808 4.267310 6.290360 0.000000 5 N 5.067114 3.590059 6.182222 2.933816 0.000000 6 N 2.560281 5.325537 8.705769 3.118504 4.790240 7 N 5.927965 4.716940 6.528861 2.779974 1.349082 8 N 7.147263 4.924122 6.333657 4.780940 2.188533 9 N 9.349038 12.825956 15.767177 9.522788 11.046579 10 C 3.857082 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101157 6.359229 2.388828 3.834250 12 C 3.665057 2.951952 6.380744 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915697 4.113242 6.383486 2.806026 5.017981 15 C 1.748712 4.142421 7.825693 3.020006 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453940 17 C 6.246785 3.614188 3.609651 2.743772 3.660499 18 C 2.536637 6.244768 9.960812 4.387883 5.635753 19 C 6.524276 2.333409 2.342486 4.863220 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656906 21 C 5.947532 3.769018 6.059556 4.199099 1.341949 22 C 1.711967 5.994776 10.134951 5.131829 5.853412 23 C 7.483950 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620257 11.117791 5.178964 6.584030 25 C 7.067926 5.335862 6.576415 4.017951 2.086813 26 C 4.704571 8.709294 12.421248 6.546682 7.714030 27 C 4.969550 8.043538 11.056059 4.891156 6.654292 28 C 6.078417 9.981968 13.523432 7.465406 8.727581 29 C 6.287438 9.404814 12.275961 6.059381 7.803126 30 C 6.763992 10.300027 13.462801 7.260769 8.772172 31 C 8.189152 11.689391 14.721558 8.484708 10.007308 32 H 2.771178 2.347686 6.058259 3.301317 4.101747 33 H 3.279897 3.887673 7.436093 2.584892 2.072613 34 H 3.390629 2.298055 6.352007 3.351413 2.058505 35 H 4.375475 4.965125 6.944575 2.514219 5.178660 36 H 4.786858 3.932794 5.450985 3.088253 5.164518 37 H 3.825532 4.624333 7.066261 3.836855 5.931793 38 H 5.200383 4.596735 6.392713 0.976322 2.441927 39 H 6.453554 4.490113 4.496863 2.319356 3.862092 40 H 6.927118 2.570883 2.606847 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753418 5.457020 42 H 5.849646 3.386125 6.079316 4.871497 2.131499 43 H 2.447902 6.803959 11.093735 6.175785 6.676125 44 H 8.004264 6.338986 7.069732 4.613561 3.127904 45 H 4.436945 8.684137 12.658760 7.045638 7.964528 46 H 4.894649 7.421935 10.131592 3.959427 5.995327 47 H 6.780631 10.840853 14.517539 8.505533 9.636000 48 H 7.110597 9.882564 12.395966 6.213095 8.106498 6 7 8 9 10 6 N 0.000000 7 N 5.076080 0.000000 8 N 6.944223 2.253803 0.000000 9 N 7.605097 10.653095 12.650006 0.000000 10 C 3.219774 2.971846 4.484031 10.357988 0.000000 11 C 2.491774 4.450184 5.925838 10.037605 1.560251 12 C 3.560731 2.423776 3.604928 10.390994 1.545683 13 C 4.661745 3.413564 4.376850 11.802348 1.533383 14 C 3.018273 5.374884 7.004331 10.083415 2.548245 15 C 1.296953 4.883745 6.482459 8.864026 2.551788 16 C 5.512579 4.289721 4.634796 12.902583 2.575382 17 C 5.488475 3.707324 4.706406 12.196289 2.545599 18 C 1.375811 5.972998 7.738635 6.862019 4.427776 19 C 6.842749 5.211843 5.178305 14.200111 3.864622 20 C 6.823628 4.730793 5.240675 13.550681 3.840645 21 C 6.036055 2.196824 1.321908 12.239206 3.590380 22 C 2.313000 6.458719 7.928456 7.772942 4.804340 23 C 7.386168 5.372000 5.440598 14.472753 4.330026 24 C 2.450739 6.681790 8.582083 5.392648 5.533333 25 C 6.385364 1.323068 1.352047 11.694441 4.115734 26 C 3.739551 7.862292 9.654465 4.830678 6.822996 27 C 2.824420 6.477724 8.557723 4.833366 5.586910 28 C 4.872929 8.715715 10.576100 3.508788 7.918815 29 C 4.208938 7.485353 9.581599 3.511291 6.877991 30 C 5.066115 8.551852 10.547420 2.591305 7.948102 31 C 6.461059 9.681136 11.682576 1.162248 9.264818 32 H 3.327528 4.963802 6.079070 10.931091 2.143288 33 H 2.940037 2.725273 4.166195 9.409570 2.157530 34 H 4.034923 3.299853 3.917332 11.068452 2.192961 35 H 2.782159 5.277335 7.149380 9.292582 2.821640 36 H 4.055080 5.497624 6.954243 11.043927 2.762718 37 H 3.255063 6.380695 7.965403 10.132157 3.498323 38 H 3.769589 1.929055 4.057151 9.677396 1.932008 39 H 5.258210 3.564524 4.956439 11.492170 2.703829 40 H 7.575516 6.043427 5.725227 15.040088 4.727884 41 H 7.566501 5.313059 5.835539 13.962479 4.710960 42 H 6.385504 3.225927 2.150441 12.848304 3.997233 43 H 3.356522 7.315589 8.669447 7.745192 5.823519 44 H 7.091484 2.102305 2.148093 11.856001 4.950859 45 H 4.102940 8.278277 9.914098 5.632488 7.118241 46 H 2.440837 5.731350 7.891529 5.654987 4.800037 47 H 5.840503 9.667124 11.452900 3.488471 8.900254 48 H 4.838904 7.619930 9.775714 3.493137 7.203183 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484334 0.000000 16 C 3.159873 3.096077 1.394662 3.834282 4.483823 17 C 3.561995 3.640717 1.396149 3.620051 4.910188 18 C 3.670694 4.427405 5.898385 4.273311 2.218158 19 C 4.437438 4.399725 2.449967 4.852056 5.820565 20 C 4.736071 4.805316 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598997 6.106013 5.423362 22 C 3.911301 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086686 2.796763 5.183719 6.521457 24 C 4.933953 5.543748 7.031995 5.322564 3.580382 25 C 5.633454 3.472783 4.210950 6.556561 6.140367 26 C 6.164377 6.685248 8.328174 6.595624 4.727017 27 C 5.209636 5.785356 7.039579 5.365054 4.114399 28 C 7.353956 7.809113 9.428929 7.668575 5.973146 29 C 6.571072 7.051328 8.307923 6.635106 5.499452 30 C 7.534306 7.974337 9.425677 7.691139 6.301630 31 C 8.908447 9.295348 10.723860 8.996566 7.712264 32 H 1.094813 2.819715 2.626506 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140373 2.573191 34 H 2.759436 1.090117 2.832218 4.230137 3.107016 35 H 2.161937 4.171015 3.544630 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771428 3.741290 39 H 3.746713 3.873323 2.128294 3.621137 4.934118 40 H 5.150161 5.083099 3.426089 5.633030 6.461771 41 H 5.619022 5.714861 3.426162 5.380443 7.020257 42 H 5.078947 2.872485 3.903510 6.380766 5.604758 43 H 4.946233 5.441173 7.184538 5.796168 3.496981 44 H 6.482102 4.455649 5.010261 7.272322 6.979278 45 H 6.352385 6.867388 8.598832 6.902589 4.858213 46 H 4.552321 5.179606 6.189220 4.603454 3.702330 47 H 8.295289 8.715218 10.415137 8.644093 6.871675 48 H 7.033790 7.480630 8.555445 6.964826 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631922 6.808524 0.000000 19 C 1.384410 2.782277 7.990672 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288957 6.806552 4.478981 4.968649 22 C 6.648108 7.285493 1.372740 7.999749 8.550142 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903834 7.786318 1.469629 9.254915 9.154905 25 C 4.861516 4.328651 7.237741 5.529103 5.053339 26 C 9.117616 9.145219 2.510049 10.482704 10.510232 27 C 8.097914 7.561345 2.478922 9.399753 8.933403 28 C 10.310566 10.136681 3.778513 11.668274 11.514813 29 C 9.417326 8.728033 3.758380 10.702001 10.089642 30 C 10.450985 9.955824 4.270742 11.773988 11.330046 31 C 11.795440 11.172362 5.699778 13.103936 12.536801 32 H 2.737325 3.840779 4.307101 3.963154 4.805915 33 H 4.134278 4.488499 3.602837 5.466096 5.744434 34 H 2.891722 4.130451 4.755217 4.170793 5.125250 35 H 4.566255 3.837884 4.079914 5.586699 4.992772 36 H 3.377552 2.988431 5.339511 4.157680 3.834868 37 H 4.549280 4.619434 4.296262 5.509137 5.565854 38 H 4.019690 2.911169 4.912677 5.076485 4.230151 39 H 3.350049 1.084238 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642459 1.083369 3.409815 41 H 3.841040 2.165656 8.912952 3.399102 1.084079 42 H 3.644281 4.777234 7.078280 4.330022 5.335739 43 H 7.566082 8.324839 2.218450 8.906867 9.576066 44 H 5.749551 4.879502 7.945252 6.311824 5.509611 45 H 9.243668 9.539402 2.743478 10.610961 10.878282 46 H 7.330827 6.597812 2.663345 8.588031 7.958780 47 H 11.244273 11.168494 4.655468 12.610661 12.545279 48 H 9.755254 8.808435 4.626447 10.985233 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029968 8.838847 0.000000 24 C 7.794520 2.538645 9.791053 0.000000 25 C 2.086570 7.653001 5.590020 7.924470 0.000000 26 C 8.852603 3.030026 11.093488 1.402127 9.055826 27 C 7.936028 3.772588 9.744816 1.401826 7.709435 28 C 9.883963 4.412454 12.195319 2.423649 9.872883 29 C 9.069311 4.954925 10.977509 2.423791 8.649449 30 C 9.987115 5.218168 12.148552 2.801346 9.692475 31 C 11.210900 6.623673 13.417954 4.230402 10.765296 32 H 4.929360 4.213960 4.829995 5.685375 6.023661 33 H 3.208292 3.810975 6.127739 4.619742 3.868348 34 H 2.646651 4.575538 5.115135 6.014850 4.133100 35 H 6.382245 4.856899 5.738627 4.878543 6.504967 36 H 6.127437 5.779511 4.325410 6.384905 6.556325 37 H 6.989406 4.637622 5.936478 5.353102 7.577071 38 H 3.679611 5.651655 5.129466 5.596202 3.147045 39 H 4.684181 7.266565 3.374083 7.406548 4.284266 40 H 4.983932 8.500544 2.161516 9.970621 6.271236 41 H 5.760237 9.423687 2.143443 9.829095 5.527624 42 H 1.081255 6.924628 5.119676 8.182849 3.146343 43 H 7.595601 1.080581 9.809715 2.947932 8.457577 44 H 3.131922 8.474926 6.178973 8.491051 1.081304 45 H 9.020305 2.734646 11.339594 2.163448 9.450586 46 H 7.315613 4.032621 8.835654 2.144818 6.981962 47 H 10.746602 5.075064 13.187781 3.407519 10.795535 48 H 9.384221 5.896529 11.128786 3.407725 8.735341 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429057 32 H 6.806536 6.133306 8.072624 7.511674 8.386585 33 H 5.709753 4.911553 6.804949 6.148340 6.998971 34 H 7.048156 6.464147 8.264016 7.770537 8.588493 35 H 6.211563 4.667535 7.149914 5.852178 7.001067 36 H 7.676297 6.349145 8.732420 7.586822 8.698705 37 H 6.506710 5.546908 7.603082 6.796111 7.734599 38 H 6.924809 5.236888 7.774022 6.310381 7.511392 39 H 8.794846 7.002200 9.678301 8.076355 9.363720 40 H 11.139577 10.224112 12.374195 11.553801 12.569797 41 H 11.209325 9.477711 12.141183 10.556066 11.849051 42 H 9.172715 8.486662 10.285256 9.676575 10.519758 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621294 8.125490 10.326233 8.943055 10.019300 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148405 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314870 3.267287 0.000000 34 H 9.949077 2.606440 1.780764 0.000000 35 H 8.242563 3.058884 4.237515 4.730084 0.000000 36 H 9.976731 2.501385 4.709215 4.529979 1.776824 37 H 9.043381 2.479273 4.850792 4.872645 1.774744 38 H 8.676857 4.031684 2.579978 3.457966 3.467099 39 H 10.511520 4.295905 4.523060 4.587543 3.519187 40 H 13.926514 4.492674 6.144100 4.649956 6.461714 41 H 12.992841 5.783565 6.598873 6.127114 5.550934 42 H 11.790305 4.886871 3.595789 2.547121 6.814289 43 H 6.634986 5.148145 4.651369 5.356388 5.914033 44 H 10.994478 6.956057 4.761087 5.185180 7.101980 45 H 4.581163 6.839936 5.913870 7.067251 6.678374 46 H 4.599323 5.561074 4.424012 5.957811 3.807814 47 H 2.672070 8.952576 7.694212 9.104379 8.170295 48 H 2.674057 8.040050 6.640315 8.296627 6.069023 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972030 4.807057 0.000000 39 H 3.126641 4.676645 2.427350 0.000000 40 H 4.968834 6.162084 6.053184 4.949699 0.000000 41 H 4.497180 6.266447 4.782464 2.502807 4.297323 42 H 6.391018 7.161940 4.508363 5.347408 4.613581 43 H 6.816734 5.600446 6.645083 8.327414 9.339355 44 H 7.239608 8.323976 3.672051 4.670918 7.088253 45 H 7.989392 6.720078 7.451815 9.301078 11.178756 46 H 5.514444 4.931972 4.326746 5.982567 9.464905 47 H 9.719783 8.518042 8.804425 10.736528 13.278705 48 H 7.830859 7.208516 6.397964 8.050644 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216483 0.000000 43 H 10.468838 7.588590 0.000000 44 H 5.794837 4.163030 9.281453 0.000000 45 H 11.648706 9.217473 2.264308 10.098744 0.000000 46 H 8.457020 7.930489 4.785620 7.373358 4.294283 47 H 13.193132 11.100777 4.711443 11.255818 2.455788 48 H 10.499112 10.081529 6.340757 8.909037 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982273547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3392 3177. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 -0.000001333 -0.000000871 2 9 0.000000161 -0.000001183 -0.000000265 3 9 -0.000000076 0.000000355 -0.000000148 4 8 -0.000000040 0.000000645 0.000000285 5 7 -0.000000151 -0.000000456 0.000001354 6 7 0.000000071 -0.000000054 -0.000000607 7 7 -0.000000151 0.000000145 0.000001562 8 7 -0.000000159 -0.000000717 0.000002391 9 7 -0.000000199 0.000001372 0.000000091 10 6 -0.000000064 -0.000000003 -0.000000064 11 6 0.000000083 -0.000000230 -0.000000810 12 6 0.000000060 -0.000000733 0.000000538 13 6 -0.000000066 0.000000057 0.000000010 14 6 0.000000057 0.000000470 -0.000001259 15 6 0.000000144 -0.000000448 -0.000000769 16 6 0.000000170 -0.000000436 -0.000000331 17 6 -0.000000068 0.000000751 0.000000159 18 6 0.000000168 -0.000000420 -0.000000570 19 6 0.000000012 -0.000000439 -0.000000222 20 6 -0.000000027 0.000000891 0.000000042 21 6 -0.000000175 -0.000000855 0.000001651 22 6 0.000000169 -0.000001167 -0.000000826 23 6 -0.000000017 0.000000254 -0.000000026 24 6 0.000000066 -0.000000055 -0.000000495 25 6 -0.000000193 0.000000041 0.000002195 26 6 0.000000003 -0.000000399 -0.000000559 27 6 -0.000000078 0.000000634 -0.000000200 28 6 -0.000000000 -0.000000091 -0.000000286 29 6 -0.000000262 0.000001039 -0.000000188 30 6 -0.000000107 0.000000688 -0.000000197 31 6 0.000000182 0.000001181 -0.000000191 32 1 0.000000180 -0.000000658 -0.000000926 33 1 0.000000040 -0.000000649 0.000000628 34 1 0.000000075 -0.000001162 0.000000412 35 1 0.000000012 0.000000900 -0.000001079 36 1 0.000000088 0.000000633 -0.000001289 37 1 0.000000166 0.000000300 -0.000001825 38 1 -0.000000168 0.000000631 0.000000787 39 1 -0.000000185 0.000001208 0.000000256 40 1 0.000000136 -0.000000879 -0.000000345 41 1 -0.000000176 0.000001390 0.000000186 42 1 0.000000027 -0.000001438 0.000001443 43 1 0.000000236 -0.000001573 -0.000000893 44 1 -0.000000333 0.000000471 0.000002654 45 1 0.000000200 -0.000000939 -0.000000786 46 1 -0.000000069 0.000000939 -0.000000185 47 1 0.000000142 -0.000000292 -0.000000481 48 1 -0.000000167 0.000001612 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000037 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 118 DE= 2.82D-11 DEPred=-1.31D-12 R=-2.15D+01 Trust test=-2.15D+01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.43155254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 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0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000029 0.000004 NO Predicted change in Energy=-5.278706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721228 2.571825 2 9 0 -3.563308 -1.081515 1.750252 3 9 0 -7.003139 -1.086622 -1.416476 4 8 0 -0.861107 0.263031 -1.266409 5 7 0 -2.108806 2.032589 0.713284 6 7 0 1.543384 -1.030776 0.240099 7 7 0 -1.804691 2.730445 -0.400508 8 7 0 -3.488000 3.731853 0.714517 9 7 0 8.626456 0.976568 -1.667298 10 6 0 -1.548773 -0.219151 -0.143078 11 6 0 -0.888385 -1.573932 0.260458 12 6 0 -1.411884 0.799745 1.011153 13 6 0 -3.027570 -0.455750 -0.472383 14 6 0 -0.801914 -2.522850 -0.936002 15 6 0 0.473211 -1.397032 0.874663 16 6 0 -3.961895 -0.872444 0.475500 17 6 0 -3.506019 -0.265221 -1.770080 18 6 0 2.642921 -0.977234 1.065332 19 6 0 -5.298924 -1.091098 0.190656 20 6 0 -4.839350 -0.472334 -2.107396 21 6 0 -3.115132 2.640391 1.360365 22 6 0 2.394474 -1.319046 2.371416 23 6 0 -5.715836 -0.882092 -1.115297 24 6 0 3.936051 -0.568144 0.499409 25 6 0 -2.661471 3.737623 -0.355459 26 6 0 5.118846 -0.609035 1.251262 27 6 0 3.995117 -0.122743 -0.828463 28 6 0 6.325098 -0.212464 0.699463 29 6 0 5.196998 0.275452 -1.390862 30 6 0 6.371545 0.234027 -0.628610 31 6 0 7.614835 0.643452 -1.202029 32 1 0 -1.536537 -2.017184 1.023375 33 1 0 -0.351228 1.024860 1.150468 34 1 0 -1.821708 0.405571 1.941222 35 1 0 -0.139619 -2.106746 -1.696436 36 1 0 -1.790432 -2.680079 -1.375172 37 1 0 -0.406707 -3.491393 -0.618879 38 1 0 -1.041928 1.220507 -1.327623 39 1 0 -2.795734 0.047143 -2.527374 40 1 0 -5.987949 -1.412752 0.962323 41 1 0 -5.199567 -0.321578 -3.118704 42 1 0 -3.531557 2.262157 2.283751 43 1 0 3.077078 -1.351373 3.208472 44 1 0 -2.680787 4.500111 -1.121917 45 1 0 5.103974 -0.961137 2.277616 46 1 0 3.079671 -0.093613 -1.408909 47 1 0 7.235631 -0.248666 1.288010 48 1 0 5.233735 0.620523 -2.418755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735255 4.675536 0.000000 4 O 4.608794 4.267309 6.290361 0.000000 5 N 5.067094 3.590058 6.182221 2.933815 0.000000 6 N 2.560281 5.325546 8.705770 3.118506 4.790261 7 N 5.927943 4.716941 6.528863 2.779976 1.349082 8 N 7.147243 4.924117 6.333644 4.780938 2.188533 9 N 9.349040 12.825977 15.767179 9.522800 11.046638 10 C 3.857072 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665039 2.951953 6.380744 2.403894 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905471 14 C 3.915707 4.113235 6.383479 2.806030 5.017981 15 C 1.748712 4.142425 7.825694 3.020000 4.295946 16 C 5.219831 1.351878 3.588121 3.733421 3.453939 17 C 6.246781 3.614188 3.609651 2.743774 3.660497 18 C 2.536637 6.244778 9.960814 4.387879 5.635768 19 C 6.524279 2.333409 2.342486 4.863221 4.495266 20 C 7.390010 4.108629 2.353020 4.132123 4.656903 21 C 5.947514 3.769012 6.059544 4.199096 1.341949 22 C 1.711967 5.994784 10.134954 5.131817 5.853409 23 C 7.483952 3.589501 1.337793 4.990244 4.984952 24 C 3.977823 7.620271 11.117792 5.178966 6.584060 25 C 7.067905 5.335861 6.576411 4.017951 2.086813 26 C 4.704571 8.709306 12.421249 6.546679 7.714049 27 C 4.969550 8.043556 11.056060 4.891169 6.654346 28 C 6.078418 9.981982 13.523433 7.465406 8.727611 29 C 6.287439 9.404834 12.275962 6.059396 7.803187 30 C 6.763993 10.300045 13.462802 7.260778 8.772221 31 C 8.189154 11.689411 14.721559 8.484719 10.007363 32 H 2.771180 2.347685 6.058264 3.301317 4.101745 33 H 3.279873 3.887674 7.436093 2.584890 2.072613 34 H 3.390613 2.298057 6.352009 3.351413 2.058505 35 H 4.375484 4.965117 6.944561 2.514221 5.178661 36 H 4.786865 3.932781 5.450975 3.088263 5.164518 37 H 3.825548 4.624329 7.066257 3.836857 5.931793 38 H 5.200365 4.596735 6.392713 0.976322 2.441927 39 H 6.453549 4.490114 4.496863 2.319358 3.862089 40 H 6.927122 2.570883 2.606848 5.836095 5.194242 41 H 8.345638 5.192454 2.595331 4.753419 5.457017 42 H 5.849631 3.386114 6.079300 4.871493 2.131499 43 H 2.447902 6.803966 11.093738 6.175772 6.676118 44 H 8.004242 6.338985 7.069730 4.613563 3.127905 45 H 4.436945 8.684145 12.658762 7.045630 7.964529 46 H 4.894650 7.421955 10.131593 3.959449 5.995392 47 H 6.780631 10.840866 14.517541 8.505531 9.636022 48 H 7.110597 9.882586 12.395967 6.213116 8.106572 6 7 8 9 10 6 N 0.000000 7 N 5.076098 0.000000 8 N 6.944245 2.253803 0.000000 9 N 7.605097 10.653154 12.650087 0.000000 10 C 3.219782 2.971848 4.484028 10.358005 0.000000 11 C 2.491774 4.450186 5.925835 10.037605 1.560251 12 C 3.560751 2.423776 3.604928 10.391037 1.545683 13 C 4.661749 3.413566 4.376842 11.802359 1.533383 14 C 3.018265 5.374888 7.004326 10.083397 2.548246 15 C 1.296953 4.883745 6.482461 8.864026 2.551787 16 C 5.512584 4.289723 4.634787 12.902597 2.575381 17 C 5.488476 3.707325 4.706395 12.196293 2.545599 18 C 1.375811 5.973008 7.738654 6.862019 4.427780 19 C 6.842753 5.211845 5.178294 14.200122 3.864622 20 C 6.823627 4.730794 5.240661 13.550681 3.840644 21 C 6.036077 2.196824 1.321908 12.239278 3.590376 22 C 2.313000 6.458710 7.928455 7.772944 4.804336 23 C 7.386169 5.372002 5.440585 14.472757 4.330026 24 C 2.450739 6.681816 8.582119 5.392649 5.533342 25 C 6.385383 1.323068 1.352047 11.694514 4.115733 26 C 3.739551 7.862305 9.654491 4.830679 6.823000 27 C 2.824419 6.477778 8.557788 4.833367 5.586928 28 C 4.872929 8.715740 10.576141 3.508789 7.918823 29 C 4.208937 7.485415 9.581676 3.511292 6.878009 30 C 5.066115 8.551899 10.547484 2.591305 7.948116 31 C 6.461059 9.681190 11.682650 1.162248 9.264835 32 H 3.327527 4.963802 6.079065 10.931089 2.143289 33 H 2.940063 2.725271 4.166197 9.409621 2.157530 34 H 4.034942 3.299853 3.917331 11.068495 2.192961 35 H 2.782153 5.277339 7.149376 9.292565 2.821639 36 H 4.055074 5.497631 6.954237 11.043911 2.762720 37 H 3.255048 6.380698 7.965399 10.132122 3.498323 38 H 3.769597 1.929058 4.057150 9.677424 1.932008 39 H 5.258209 3.564525 4.956428 11.492171 2.703829 40 H 7.575520 6.043429 5.725217 15.040100 4.727884 41 H 7.566499 5.313060 5.835524 13.962474 4.710959 42 H 6.385527 3.225927 2.150441 12.848378 3.997227 43 H 3.356522 7.315576 8.669444 7.745195 5.823514 44 H 7.091503 2.102306 2.148093 11.856076 4.950860 45 H 4.102941 8.278272 9.914104 5.632488 7.118240 46 H 2.440835 5.731420 7.891605 5.654987 4.800060 47 H 5.840504 9.667141 11.452933 3.488472 8.900260 48 H 4.838903 7.620009 9.775808 3.493138 7.203205 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072685 0.000000 15 C 1.504156 2.897938 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394661 3.834274 4.483825 17 C 3.561996 3.640716 1.396149 3.620049 4.910187 18 C 3.670694 4.427418 5.898388 4.273307 2.218158 19 C 4.437438 4.399725 2.449967 4.852048 5.820567 20 C 4.736071 4.805316 2.440510 4.677357 6.162065 21 C 4.891698 2.531991 3.598988 6.106008 5.423365 22 C 3.911301 4.563766 6.183125 4.754478 2.436720 23 C 5.067112 5.086686 2.796763 5.183712 6.521458 24 C 4.933953 5.543772 7.032000 5.322555 3.580381 25 C 5.633454 3.472783 4.210947 6.556562 6.140367 26 C 6.164377 6.685264 8.328177 6.595620 4.727017 27 C 5.209635 5.785399 7.039589 5.365033 4.114398 28 C 7.353956 7.809136 9.428934 7.668567 5.973147 29 C 6.571070 7.051374 8.307934 6.635083 5.499452 30 C 7.534305 7.974374 9.425686 7.691123 6.301629 31 C 8.908446 9.295389 10.723871 8.996549 7.712264 32 H 1.094813 2.819712 2.626509 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140377 2.573195 34 H 2.759437 1.090117 2.832220 4.230136 3.107021 35 H 2.161937 4.171017 3.544623 1.090888 2.736751 36 H 2.170837 4.236392 2.700589 1.093050 3.439774 37 H 2.163770 4.699069 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771431 3.741286 39 H 3.746715 3.873323 2.128294 3.621139 4.934116 40 H 5.150160 5.083099 3.426089 5.633021 6.461774 41 H 5.619022 5.714860 3.426162 5.380440 7.020256 42 H 5.078942 2.872485 3.903498 6.380756 5.604762 43 H 4.946233 5.441167 7.184537 5.796172 3.496981 44 H 6.482103 4.455649 5.010260 7.272324 6.979278 45 H 6.352387 6.867390 8.598833 6.902594 4.858215 46 H 4.552318 5.179658 6.189234 4.603426 3.702329 47 H 8.295290 8.715236 10.415141 8.644089 6.871675 48 H 7.033788 7.480685 8.555459 6.964798 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631928 6.808523 0.000000 19 C 1.384411 2.782277 7.990677 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720215 4.288946 6.806572 4.478971 4.968637 22 C 6.648111 7.285490 1.372740 7.999753 8.550140 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903842 7.786318 1.469629 9.254921 9.154904 25 C 4.861513 4.328646 7.237755 5.529100 5.053334 26 C 9.117623 9.145218 2.510049 10.482709 10.510230 27 C 8.097926 7.561348 2.478921 9.399761 8.933403 28 C 10.310575 10.136680 3.778514 11.668280 11.514812 29 C 9.417340 8.728037 3.758380 10.702010 10.089642 30 C 10.450996 9.955826 4.270742 11.773997 11.330046 31 C 11.795453 11.172366 5.699779 13.103946 12.536801 32 H 2.737327 3.840785 4.307101 3.963157 4.805920 33 H 4.134278 4.488498 3.602854 5.466097 5.744433 34 H 2.891724 4.130452 4.755233 4.170796 5.125251 35 H 4.566245 3.837875 4.079913 5.586688 4.992761 36 H 3.377541 2.988433 5.339509 4.157667 3.834866 37 H 4.549277 4.619435 4.296253 5.509133 5.565853 38 H 4.019690 2.911169 4.912678 5.076486 4.230151 39 H 3.350049 1.084237 6.598170 3.866425 2.150025 40 H 2.152632 3.865596 8.642465 1.083369 3.409816 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644267 4.777221 7.078303 4.330006 5.335722 43 H 7.566086 8.324835 2.218450 8.906872 9.576064 44 H 5.749549 4.879499 7.945265 6.311823 5.509607 45 H 9.243672 9.539399 2.743479 10.610965 10.878279 46 H 7.330841 6.597818 2.663345 8.588040 7.958782 47 H 11.244281 11.168493 4.655468 12.610668 12.545277 48 H 9.755269 8.808441 4.626447 10.985244 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029956 8.838848 0.000000 24 C 7.794556 2.538646 9.791055 0.000000 25 C 2.086570 7.652995 5.590015 7.924501 0.000000 26 C 8.852630 3.030026 11.093489 1.402127 9.055844 27 C 7.936089 3.772589 9.744819 1.401826 7.709496 28 C 9.884002 4.412454 12.195321 2.423649 9.872916 29 C 9.069381 4.954926 10.977513 2.423792 8.649521 30 C 9.987174 5.218169 12.148555 2.801346 9.692532 31 C 11.210968 6.623675 13.417958 4.230403 10.765363 32 H 4.929354 4.213960 4.830000 5.685373 6.023659 33 H 3.208295 3.810970 6.127739 4.619773 3.868348 34 H 2.646650 4.575540 5.115137 6.014875 4.133100 35 H 6.382241 4.856904 5.738614 4.878536 6.504967 36 H 6.127429 5.779513 4.325401 6.384898 6.556327 37 H 6.989402 4.637626 5.936475 5.353083 7.577072 38 H 3.679609 5.651644 5.129467 5.596212 3.147046 39 H 4.684172 7.266559 3.374083 7.406546 4.284261 40 H 4.983922 8.500550 2.161516 9.970628 6.271233 41 H 5.760224 9.423684 2.143443 9.829092 5.527618 42 H 1.081255 6.924634 5.119659 8.182888 3.146343 43 H 7.595600 1.080581 9.809717 2.947932 8.457566 44 H 3.131922 8.474918 6.178971 8.491080 1.081304 45 H 9.020314 2.734646 11.339595 2.163448 9.450586 46 H 7.315684 4.032622 8.835658 2.144818 6.982037 47 H 10.746635 5.075064 13.187783 3.407519 10.795560 48 H 9.384305 5.896530 11.128790 3.407726 8.735432 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133303 8.072623 7.511671 8.386583 33 H 5.709771 4.911607 6.804977 6.148396 6.999016 34 H 7.048174 6.464188 8.264041 7.770582 8.588531 35 H 6.211563 4.667514 7.149909 5.852155 7.001053 36 H 7.676294 6.349128 8.732414 7.586803 8.698692 37 H 6.506700 5.546872 7.603065 6.796072 7.734569 38 H 6.924810 5.236917 7.774030 6.310413 7.511414 39 H 8.794841 7.002201 9.678298 8.076357 9.363719 40 H 11.139585 10.224121 12.374204 11.553811 12.569807 41 H 11.209321 9.477708 12.141178 10.556061 11.849046 42 H 9.172745 8.486722 10.285299 9.676644 10.519819 43 H 2.924133 4.318469 4.259328 5.319257 5.300019 44 H 9.621311 8.125551 10.326265 8.943129 10.019358 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314919 3.267284 0.000000 34 H 9.949118 2.606436 1.780764 0.000000 35 H 8.242547 3.058884 4.237522 4.730086 0.000000 36 H 9.976716 2.501384 4.709218 4.529977 1.776824 37 H 9.043348 2.479275 4.850794 4.872645 1.774743 38 H 8.676883 4.031684 2.579976 3.457966 3.467101 39 H 10.511521 4.295910 4.523059 4.587543 3.519181 40 H 13.926526 4.492676 6.144101 4.649958 6.461702 41 H 12.992837 5.783571 6.598872 6.127115 5.550922 42 H 11.790374 4.886861 3.595793 2.547120 6.814282 43 H 6.634989 5.148145 4.651360 5.356387 5.914039 44 H 10.994547 6.956056 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913872 7.067257 6.678382 46 H 4.599323 5.561071 4.424078 5.957858 3.807782 47 H 2.672071 8.952576 7.694233 9.104399 8.170293 48 H 2.674057 8.040046 6.640381 8.296679 6.068993 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972038 4.807059 0.000000 39 H 3.126650 4.676648 2.427349 0.000000 40 H 4.968819 6.162078 6.053184 4.949699 0.000000 41 H 4.497181 6.266447 4.782464 2.502806 4.297324 42 H 6.391004 7.161933 4.508360 5.347396 4.613565 43 H 6.816737 5.600452 6.645068 8.327407 9.339362 44 H 7.239613 8.323978 3.672053 4.670915 7.088252 45 H 7.989396 6.720081 7.451807 9.301073 11.178762 46 H 5.514421 4.931925 4.326788 5.982571 9.464915 47 H 9.719779 8.518030 8.804429 10.736523 13.278714 48 H 7.830834 7.208467 6.398007 8.050648 11.895045 41 42 43 44 45 41 H 0.000000 42 H 6.216467 0.000000 43 H 10.468834 7.588595 0.000000 44 H 5.794833 4.163030 9.281441 0.000000 45 H 11.648702 9.217487 2.264307 10.098740 0.000000 46 H 8.457017 7.930557 4.785622 7.373434 4.294283 47 H 13.193126 11.100814 4.711443 11.255841 2.455788 48 H 10.499108 10.081611 6.340759 8.909133 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757879 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6976683734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3209 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 -0.000001420 -0.000001019 2 9 0.000000156 -0.000001140 -0.000000397 3 9 0.000000093 0.000000377 -0.000000064 4 8 -0.000000182 0.000000607 0.000000152 5 7 0.000000021 -0.000000647 0.000001139 6 7 0.000000074 -0.000000033 -0.000000524 7 7 -0.000000252 0.000000114 0.000001689 8 7 -0.000000219 -0.000000350 0.000002148 9 7 -0.000000124 0.000001418 0.000000051 10 6 0.000000168 -0.000000028 0.000000124 11 6 0.000000100 -0.000000128 -0.000000635 12 6 -0.000000058 -0.000000491 0.000000597 13 6 0.000000110 0.000000122 -0.000000130 14 6 0.000000161 0.000000391 -0.000001325 15 6 0.000000220 -0.000000497 -0.000000711 16 6 -0.000000133 -0.000000620 0.000000135 17 6 -0.000000190 0.000000757 -0.000000026 18 6 -0.000000080 -0.000000476 -0.000000865 19 6 0.000000172 -0.000000382 -0.000000197 20 6 -0.000000225 0.000000815 0.000000176 21 6 0.000000073 -0.000001067 0.000001768 22 6 0.000000344 -0.000001135 -0.000000734 23 6 -0.000000047 0.000000325 -0.000000325 24 6 0.000000083 -0.000000047 -0.000000460 25 6 -0.000000255 -0.000000020 0.000002277 26 6 0.000000214 -0.000000416 -0.000000583 27 6 -0.000000052 0.000000737 -0.000000350 28 6 0.000000078 -0.000000007 -0.000000459 29 6 -0.000000003 0.000001042 -0.000000034 30 6 -0.000000019 0.000000729 -0.000000260 31 6 -0.000000338 0.000000998 0.000000073 32 1 0.000000150 -0.000000634 -0.000000983 33 1 -0.000000052 -0.000000650 0.000000641 34 1 0.000000077 -0.000001206 0.000000370 35 1 0.000000010 0.000000918 -0.000001075 36 1 0.000000039 0.000000649 -0.000001297 37 1 0.000000132 0.000000339 -0.000001805 38 1 -0.000000123 0.000000650 0.000000787 39 1 -0.000000102 0.000001198 0.000000249 40 1 0.000000120 -0.000000872 -0.000000373 41 1 -0.000000157 0.000001385 0.000000205 42 1 -0.000000056 -0.000001453 0.000001571 43 1 0.000000318 -0.000001554 -0.000000801 44 1 -0.000000316 0.000000422 0.000002644 45 1 0.000000167 -0.000000968 -0.000000768 46 1 -0.000000068 0.000000931 -0.000000156 47 1 0.000000059 -0.000000296 -0.000000535 48 1 -0.000000200 0.000001617 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000052 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= 4.09D-12 DEPred=-5.28D-12 R=-7.75D-01 Trust test=-7.75D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.27465638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 -0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94466 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 -0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79617 -0.00000 0.00000 0.00001 0.00001 -2.79617 D6 -0.71619 0.00000 0.00000 0.00001 0.00001 -0.71618 D7 1.40694 0.00000 0.00000 0.00001 0.00001 1.40695 D8 3.10187 0.00000 0.00000 0.00001 0.00001 3.10189 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 1.08933 0.00000 0.00000 0.00001 0.00001 1.08935 D12 -3.13123 0.00000 0.00000 0.00001 0.00001 -3.13122 D13 2.09610 0.00000 0.00000 0.00003 0.00003 2.09613 D14 -2.10353 0.00000 0.00000 0.00003 0.00003 -2.10350 D15 -0.04091 0.00000 0.00000 0.00003 0.00003 -0.04088 D16 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00701 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10159 -0.00000 0.00000 -0.00001 -0.00001 -3.10160 D19 0.04682 -0.00000 0.00000 -0.00001 -0.00001 0.04680 D20 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 -0.00000 0.00000 -0.00000 -0.00000 -3.12479 D22 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D23 -3.13385 0.00000 0.00000 0.00001 0.00001 -3.13384 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00416 D25 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90734 0.00000 0.00000 0.00002 0.00002 -0.90732 D31 1.25610 0.00000 0.00000 0.00002 0.00002 1.25611 D32 -2.97755 0.00000 0.00000 0.00002 0.00002 -2.97753 D33 -2.97795 0.00000 0.00000 0.00001 0.00001 -2.97793 D34 -0.81451 0.00000 0.00000 0.00001 0.00001 -0.81450 D35 1.23503 0.00000 0.00000 0.00001 0.00001 1.23504 D36 1.18913 0.00000 0.00000 0.00001 0.00001 1.18915 D37 -2.93062 -0.00000 0.00000 0.00001 0.00001 -2.93060 D38 -0.88108 0.00000 0.00000 0.00001 0.00001 -0.88106 D39 1.17210 -0.00000 0.00000 -0.00001 -0.00001 1.17209 D40 -0.91221 -0.00000 0.00000 -0.00001 -0.00001 -0.91222 D41 -3.01295 -0.00000 0.00000 -0.00001 -0.00001 -3.01296 D42 -3.05993 -0.00000 0.00000 -0.00001 -0.00001 -3.05994 D43 1.13894 -0.00000 0.00000 -0.00001 -0.00001 1.13893 D44 -0.96180 -0.00000 0.00000 -0.00001 -0.00001 -0.96181 D45 -0.95515 -0.00000 0.00000 -0.00001 -0.00001 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00001 -0.00001 -3.03948 D47 1.14298 0.00000 0.00000 -0.00001 -0.00001 1.14297 D48 -3.08548 0.00000 0.00000 -0.00000 -0.00000 -3.08549 D49 0.06268 -0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 -0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 0.00000 0.00001 0.00001 1.12465 D55 -0.97655 -0.00000 0.00000 0.00001 0.00001 -0.97655 D56 -3.06771 0.00000 0.00000 0.00001 0.00001 -3.06770 D57 -1.06629 -0.00000 0.00000 0.00001 0.00001 -1.06628 D58 3.11570 0.00000 0.00000 0.00001 0.00001 3.11571 D59 1.02455 0.00000 0.00000 0.00001 0.00001 1.02455 D60 -3.11777 0.00000 0.00000 0.00001 0.00001 -3.11776 D61 1.06422 0.00000 0.00000 0.00001 0.00001 1.06423 D62 -1.02694 0.00000 0.00000 0.00001 0.00001 -1.02693 D63 1.93050 0.00000 0.00000 0.00004 0.00004 1.93055 D64 -1.23583 0.00000 0.00000 0.00004 0.00004 -1.23579 D65 -2.17803 0.00000 0.00000 0.00004 0.00004 -2.17799 D66 0.93882 0.00000 0.00000 0.00004 0.00004 0.93886 D67 -0.10804 0.00000 0.00000 0.00004 0.00004 -0.10800 D68 3.00881 0.00000 0.00000 0.00004 0.00004 3.00885 D69 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13456 D87 3.13830 -0.00000 0.00000 -0.00001 -0.00001 3.13829 D88 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03798 0.00000 0.00000 0.00003 0.00003 -3.03795 D90 0.10438 0.00000 0.00000 0.00004 0.00004 0.10442 D91 0.10925 0.00000 0.00000 0.00004 0.00004 0.10929 D92 -3.03157 0.00000 0.00000 0.00004 0.00004 -3.03153 D93 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13594 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.653048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721316 2.571809 2 9 0 -3.563295 -1.081488 1.750271 3 9 0 -7.003166 -1.086583 -1.416413 4 8 0 -0.861112 0.262970 -1.266445 5 7 0 -2.108752 2.032584 0.713234 6 7 0 1.543369 -1.030795 0.240099 7 7 0 -1.804641 2.730410 -0.400578 8 7 0 -3.487890 3.731893 0.714469 9 7 0 8.626409 0.976718 -1.667240 10 6 0 -1.548770 -0.219182 -0.143097 11 6 0 -0.888398 -1.573965 0.260455 12 6 0 -1.411853 0.799730 1.011117 13 6 0 -3.027575 -0.455764 -0.472380 14 6 0 -0.801938 -2.522898 -0.935995 15 6 0 0.473200 -1.397076 0.874658 16 6 0 -3.961895 -0.872429 0.475522 17 6 0 -3.506037 -0.265247 -1.770074 18 6 0 2.642907 -0.977269 1.065330 19 6 0 -5.298931 -1.091064 0.190697 20 6 0 -4.839376 -0.472342 -2.107370 21 6 0 -3.115041 2.640432 1.360329 22 6 0 2.394469 -1.319117 2.371406 23 6 0 -5.715856 -0.882071 -1.115254 24 6 0 3.936032 -0.568146 0.499417 25 6 0 -2.661388 3.737616 -0.355527 26 6 0 5.118835 -0.609086 1.251253 27 6 0 3.995082 -0.122660 -0.828428 28 6 0 6.325080 -0.212476 0.699467 29 6 0 5.196956 0.275574 -1.390814 30 6 0 6.371512 0.234102 -0.628577 31 6 0 7.614793 0.643568 -1.201982 32 1 0 -1.536555 -2.017202 1.023377 33 1 0 -0.351191 1.024827 1.150421 34 1 0 -1.821678 0.405578 1.941194 35 1 0 -0.139634 -2.106812 -1.696430 36 1 0 -1.790457 -2.680114 -1.375167 37 1 0 -0.406750 -3.491444 -0.618859 38 1 0 -1.041915 1.220449 -1.327671 39 1 0 -2.795755 0.047094 -2.527381 40 1 0 -5.987953 -1.412695 0.962377 41 1 0 -5.199603 -0.321595 -3.118676 42 1 0 -3.531456 2.262230 2.283733 43 1 0 3.077076 -1.351456 3.208460 44 1 0 -2.680698 4.500088 -1.122001 45 1 0 5.103975 -0.961258 2.277583 46 1 0 3.079629 -0.093494 -1.408862 47 1 0 7.235620 -0.248715 1.288001 48 1 0 5.233682 0.620712 -2.418684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429946 0.000000 3 F 8.735250 4.675535 0.000000 4 O 4.608823 4.267310 6.290359 0.000000 5 N 5.067136 3.590068 6.182224 2.933815 0.000000 6 N 2.560281 5.325524 8.705769 3.118498 4.790213 7 N 5.927986 4.716946 6.528861 2.779970 1.349082 8 N 7.147283 4.924146 6.333683 4.780943 2.188533 9 N 9.349037 12.825930 15.767173 9.522769 11.046501 10 C 3.857093 2.895984 5.667818 1.402589 2.473324 11 C 2.832665 3.101154 6.359231 2.388828 3.834250 12 C 3.665078 2.951954 6.380742 2.403896 1.447180 13 C 5.008232 2.370381 4.134545 2.416750 2.905476 14 C 3.915687 4.113245 6.383497 2.806021 5.017981 15 C 1.748711 4.142413 7.825693 3.020011 4.295940 16 C 5.219831 1.351877 3.588121 3.733422 3.453947 17 C 6.246791 3.614188 3.609651 2.743772 3.660499 18 C 2.536636 6.244754 9.960810 4.387883 5.635730 19 C 6.524274 2.333409 2.342486 4.863220 4.495272 20 C 7.390015 4.108630 2.353020 4.132121 4.656906 21 C 5.947551 3.769041 6.059576 4.199103 1.341949 22 C 1.711967 5.994767 10.134949 5.131839 5.853412 23 C 7.483950 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620240 11.117789 5.178958 6.583990 25 C 7.067947 5.335877 6.576429 4.017951 2.086814 26 C 4.704570 8.709281 12.421247 6.546683 7.714007 27 C 4.969549 8.043513 11.056055 4.891134 6.654216 28 C 6.078417 9.981951 13.523431 7.465401 8.727543 29 C 6.287438 9.404788 12.275957 6.059358 7.803042 30 C 6.763992 10.300004 13.462797 7.260754 8.772107 31 C 8.189151 11.689366 14.721554 8.484691 10.007235 32 H 2.771175 2.347682 6.058256 3.301316 4.101751 33 H 3.279918 3.887672 7.436092 2.584896 2.072613 34 H 3.390650 2.298053 6.351999 3.351414 2.058506 35 H 4.375464 4.965128 6.944592 2.514216 5.178659 36 H 4.786850 3.932801 5.450999 3.088243 5.164519 37 H 3.825514 4.624332 7.066269 3.836852 5.931793 38 H 5.200400 4.596738 6.392714 0.976322 2.441925 39 H 6.453562 4.490113 4.496863 2.319355 3.862089 40 H 6.927114 2.570884 2.606846 5.836095 5.194249 41 H 8.345643 5.192454 2.595332 4.753417 5.457019 42 H 5.849664 3.386155 6.079342 4.871503 2.131500 43 H 2.447903 6.803949 11.093732 6.175797 6.676128 44 H 8.004285 6.339000 7.069746 4.613560 3.127905 45 H 4.436944 8.684128 12.658760 7.045647 7.964528 46 H 4.894649 7.421907 10.131587 3.959393 5.995231 47 H 6.780631 10.840838 14.517538 8.505533 9.635973 48 H 7.110596 9.882534 12.395961 6.213062 8.106394 6 7 8 9 10 6 N 0.000000 7 N 5.076052 0.000000 8 N 6.944192 2.253803 0.000000 9 N 7.605097 10.653013 12.649892 0.000000 10 C 3.219764 2.971844 4.484039 10.357965 0.000000 11 C 2.491775 4.450181 5.925844 10.037607 1.560251 12 C 3.560706 2.423776 3.604929 10.390939 1.545683 13 C 4.661740 3.413565 4.376868 11.802332 1.533383 14 C 3.018283 5.374879 7.004341 10.083439 2.548245 15 C 1.296954 4.883741 6.482455 8.864026 2.551788 16 C 5.512571 4.289725 4.634820 12.902565 2.575383 17 C 5.488475 3.707321 4.706423 12.196282 2.545599 18 C 1.375811 5.972977 7.738604 6.862018 4.427770 19 C 6.842744 5.211846 5.178332 14.200097 3.864623 20 C 6.823629 4.730790 5.240696 13.550677 3.840645 21 C 6.036025 2.196824 1.321908 12.239108 3.590387 22 C 2.313000 6.458722 7.928449 7.772940 4.804343 23 C 7.386167 5.372000 5.440624 14.472745 4.330026 24 C 2.450739 6.681750 8.582028 5.392647 5.533321 25 C 6.385335 1.323068 1.352047 11.694337 4.115737 26 C 3.739549 7.862271 9.654427 4.830678 6.822990 27 C 2.824421 6.477643 8.557628 4.833366 5.586885 28 C 4.872928 8.715679 10.576042 3.508788 7.918805 29 C 4.208940 7.485262 9.581488 3.511291 6.877964 30 C 5.066115 8.551784 10.547328 2.591305 7.948082 31 C 6.461059 9.681059 11.682471 1.162248 9.264797 32 H 3.327530 4.963803 6.079081 10.931094 2.143288 33 H 2.940005 2.725276 4.166191 9.409508 2.157530 34 H 4.034902 3.299853 3.917333 11.068402 2.192959 35 H 2.782167 5.277329 7.149387 9.292605 2.821641 36 H 4.055087 5.497618 6.954258 11.043949 2.762716 37 H 3.255083 6.380691 7.965412 10.132202 3.498322 38 H 3.769575 1.929050 4.057153 9.677355 1.932008 39 H 5.258212 3.564517 4.956449 11.492166 2.703828 40 H 7.575510 6.043432 5.725257 15.040072 4.727885 41 H 7.566505 5.313055 5.835557 13.962481 4.710960 42 H 6.385476 3.225928 2.150441 12.848207 3.997243 43 H 3.356523 7.315596 8.669441 7.745188 5.823523 44 H 7.091455 2.102305 2.148093 11.855888 4.950861 45 H 4.102937 8.278281 9.914089 5.632488 7.118243 46 H 2.440840 5.731245 7.891416 5.654987 4.800004 47 H 5.840503 9.667100 11.452854 3.488471 8.900248 48 H 4.838906 7.619814 9.775578 3.493137 7.203150 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072693 0.000000 15 C 1.504156 2.897931 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834287 4.483819 17 C 3.561997 3.640715 1.396149 3.620059 4.910191 18 C 3.670693 4.427386 5.898380 4.273316 2.218157 19 C 4.437438 4.399724 2.449967 4.852065 5.820562 20 C 4.736074 4.805314 2.440511 4.677372 6.162069 21 C 4.891707 2.531991 3.599013 6.106023 5.423358 22 C 3.911301 4.563769 6.183127 4.754472 2.436720 23 C 5.067114 5.086684 2.796763 5.183729 6.521457 24 C 4.933954 5.543716 7.031986 5.322576 3.580382 25 C 5.633455 3.472783 4.210959 6.556564 6.140363 26 C 6.164376 6.685231 8.328170 6.595626 4.727016 27 C 5.209639 5.785298 7.039563 5.365083 4.114400 28 C 7.353955 7.809086 9.428922 7.668584 5.973146 29 C 6.571074 7.051267 8.307905 6.635136 5.499453 30 C 7.534307 7.974290 9.425664 7.691159 6.301630 31 C 8.908448 9.295297 10.723845 8.996589 7.712264 32 H 1.094813 2.819718 2.626503 2.152796 2.108504 33 H 2.798991 1.093196 3.462464 4.140369 2.573184 34 H 2.759436 1.090117 2.832214 4.230137 3.107012 35 H 2.161937 4.171012 3.544639 1.090888 2.736747 36 H 2.170837 4.236391 2.700597 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771424 3.741291 39 H 3.746715 3.873321 2.128294 3.621142 4.934123 40 H 5.150162 5.083099 3.426089 5.633038 6.461768 41 H 5.619025 5.714858 3.426162 5.380454 7.020261 42 H 5.078957 2.872486 3.903530 6.380781 5.604755 43 H 4.946233 5.441176 7.184539 5.796165 3.496981 44 H 6.482102 4.455649 5.010269 7.272322 6.979274 45 H 6.352382 6.867389 8.598833 6.902580 4.858211 46 H 4.552324 5.179533 6.189199 4.603495 3.702332 47 H 8.295289 8.715199 10.415132 8.644096 6.871674 48 H 7.033794 7.480556 8.555423 6.964866 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631914 6.808525 0.000000 19 C 1.384410 2.782277 7.990665 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720246 4.288971 6.806522 4.479004 4.968665 22 C 6.648103 7.285497 1.372740 7.999744 8.550145 23 C 2.367920 2.385909 8.639036 1.386728 1.385781 24 C 7.903822 7.786316 1.469629 9.254906 9.154906 25 C 4.861530 4.328659 7.237715 5.529118 5.053349 26 C 9.117608 9.145221 2.510049 10.482697 10.510234 27 C 8.097897 7.561337 2.478922 9.399740 8.933399 28 C 10.310556 10.136680 3.778513 11.668265 11.514815 29 C 9.417307 8.728025 3.758380 10.701987 10.089638 30 C 10.450969 9.955819 4.270741 11.773976 11.330044 31 C 11.795422 11.172356 5.699778 13.103922 12.536799 32 H 2.737321 3.840777 4.307102 3.963150 4.805913 33 H 4.134277 4.488500 3.602812 5.466095 5.744434 34 H 2.891717 4.130446 4.755200 4.170788 5.125244 35 H 4.566264 3.837898 4.079917 5.586711 4.992789 36 H 3.377562 2.988436 5.339515 4.157692 3.834878 37 H 4.549282 4.619440 4.296275 5.509142 5.565862 38 H 4.019692 2.911170 4.912670 5.076487 4.230152 39 H 3.350049 1.084238 6.598177 3.866425 2.150025 40 H 2.152632 3.865596 8.642450 1.083369 3.409815 41 H 3.841041 2.165656 8.912956 3.399102 1.084079 42 H 3.644309 4.777252 7.078250 4.330052 5.335759 43 H 7.566077 8.324843 2.218451 8.906862 9.576069 44 H 5.749564 4.879509 7.945227 6.311839 5.509620 45 H 9.243664 9.539406 2.743478 10.610957 10.878285 46 H 7.330806 6.597801 2.663345 8.588016 7.958774 47 H 11.244265 11.168496 4.655468 12.610654 12.545282 48 H 9.755231 8.808422 4.626447 10.985216 10.136971 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029988 8.838845 0.000000 24 C 7.794470 2.538645 9.791050 0.000000 25 C 2.086571 7.653000 5.590033 7.924421 0.000000 26 C 8.852569 3.030026 11.093486 1.402127 9.055796 27 C 7.935942 3.772587 9.744809 1.401826 7.709342 28 C 9.883911 4.412453 12.195316 2.423649 9.872834 29 C 9.069213 4.954924 10.977502 2.423791 8.649342 30 C 9.987034 5.218166 12.148546 2.801345 9.692391 31 C 11.210809 6.623671 13.417948 4.230401 10.765200 32 H 4.929371 4.213959 4.829993 5.685376 6.023666 33 H 3.208287 3.810975 6.127738 4.619702 3.868348 34 H 2.646651 4.575538 5.115129 6.014821 4.133100 35 H 6.382252 4.856895 5.738643 4.878553 6.504968 36 H 6.127452 5.779509 4.325422 6.384915 6.556329 37 H 6.989415 4.637619 5.936485 5.353126 7.577073 38 H 3.679612 5.651663 5.129468 5.596183 3.147044 39 H 4.684190 7.266572 3.374083 7.406550 4.284268 40 H 4.983957 8.500537 2.161516 9.970610 6.271253 41 H 5.760251 9.423692 2.143443 9.829099 5.527632 42 H 1.081255 6.924617 5.119702 8.182798 3.146343 43 H 7.595594 1.080582 9.809713 2.947930 8.457577 44 H 3.131922 8.474925 6.178986 8.491001 1.081304 45 H 9.020296 2.734646 11.339593 2.163448 9.450585 46 H 7.315511 4.032620 8.835645 2.144818 6.981848 47 H 10.746561 5.075064 13.187779 3.407519 10.795499 48 H 9.384102 5.896527 11.128777 3.407725 8.735206 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718730 2.451873 2.452960 1.429057 32 H 6.806536 6.133309 8.072624 7.511678 8.386587 33 H 5.709731 4.911483 6.804916 6.148268 6.998916 34 H 7.048140 6.464096 8.263991 7.770482 8.588451 35 H 6.211563 4.667565 7.149920 5.852209 7.001086 36 H 7.676298 6.349170 8.732427 7.586849 8.698723 37 H 6.506719 5.546959 7.603101 6.796165 7.734637 38 H 6.924802 5.236843 7.774006 6.310331 7.511358 39 H 8.794850 7.002195 9.678304 8.076350 9.363718 40 H 11.139569 10.224097 12.374185 11.553785 12.569783 41 H 11.209331 9.477713 12.141188 10.556067 11.849054 42 H 9.172677 8.486579 10.285202 9.676480 10.519678 43 H 2.924133 4.318465 4.259326 5.319251 5.300015 44 H 9.621264 8.125394 10.326183 8.942942 10.019212 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148405 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314811 3.267287 0.000000 34 H 9.949029 2.606443 1.780764 0.000000 35 H 8.242585 3.058884 4.237509 4.730083 0.000000 36 H 9.976752 2.501386 4.709211 4.529980 1.776824 37 H 9.043423 2.479272 4.850787 4.872645 1.774744 38 H 8.676819 4.031684 2.579982 3.457965 3.467097 39 H 10.511517 4.295903 4.523061 4.587537 3.519201 40 H 13.926499 4.492671 6.144099 4.649952 6.461725 41 H 12.992844 5.783563 6.598874 6.127107 5.550952 42 H 11.790214 4.886887 3.595782 2.547122 6.814300 43 H 6.634983 5.148144 4.651371 5.356390 5.914028 44 H 10.994375 6.956060 4.761087 5.185180 7.101979 45 H 4.581163 6.839933 5.913871 7.067253 6.678361 46 H 4.599323 5.561078 4.423924 5.957748 3.807860 47 H 2.672070 8.952576 7.694189 9.104362 8.170295 48 H 2.674057 8.040055 6.640228 8.296561 6.069065 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972023 4.807055 0.000000 39 H 3.126641 4.676650 2.427349 0.000000 40 H 4.968847 6.162089 6.053186 4.949699 0.000000 41 H 4.497189 6.266456 4.782465 2.502807 4.297323 42 H 6.391040 7.161954 4.508366 5.347420 4.613614 43 H 6.816732 5.600442 6.645092 8.327421 9.339346 44 H 7.239609 8.323976 3.672049 4.670920 7.088270 45 H 7.989383 6.720067 7.451823 9.301086 11.178749 46 H 5.514479 4.932039 4.326680 5.982558 9.464889 47 H 9.719785 8.518053 8.804417 10.736533 13.278696 48 H 7.830894 7.208583 6.397898 8.050634 11.895016 41 42 43 44 45 41 H 0.000000 42 H 6.216501 0.000000 43 H 10.468842 7.588579 0.000000 44 H 5.794845 4.163030 9.281455 0.000000 45 H 11.648712 9.217461 2.264311 10.098743 0.000000 46 H 8.457020 7.930394 4.785617 7.373239 4.294283 47 H 13.193138 11.100732 4.711442 11.255781 2.455789 48 H 10.499112 10.081416 6.340753 8.908892 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757863 0.0627450 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6988509666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1451 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2259 2127. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000001294 -0.000000708 2 9 0.000000180 -0.000001210 -0.000000143 3 9 -0.000000164 0.000000343 -0.000000214 4 8 -0.000000004 0.000000682 0.000000429 5 7 -0.000000154 -0.000000175 0.000001397 6 7 -0.000000062 -0.000000154 -0.000000572 7 7 -0.000000216 0.000000074 0.000001661 8 7 -0.000000273 -0.000000950 0.000002569 9 7 -0.000000226 0.000001333 0.000000110 10 6 -0.000000232 0.000000021 -0.000000134 11 6 0.000000179 -0.000000408 -0.000000924 12 6 0.000000123 -0.000000859 0.000000581 13 6 -0.000000113 0.000000009 0.000000171 14 6 -0.000000046 0.000000605 -0.000001177 15 6 0.000000086 -0.000000258 -0.000000944 16 6 0.000000378 -0.000000275 -0.000000772 17 6 0.000000021 0.000000754 0.000000300 18 6 0.000000407 -0.000000325 -0.000000442 19 6 -0.000000166 -0.000000465 -0.000000347 20 6 0.000000099 0.000000919 -0.000000044 21 6 -0.000000303 -0.000000774 0.000001519 22 6 0.000000037 -0.000001190 -0.000000902 23 6 0.000000005 0.000000174 0.000000336 24 6 -0.000000006 -0.000000062 -0.000000543 25 6 0.000000054 0.000000014 0.000002083 26 6 -0.000000051 -0.000000350 -0.000000598 27 6 -0.000000009 0.000000565 -0.000000089 28 6 0.000000047 0.000000014 -0.000000558 29 6 -0.000000169 0.000001045 -0.000000158 30 6 -0.000000109 0.000000650 -0.000000080 31 6 0.000000118 0.000001170 -0.000000180 32 1 0.000000196 -0.000000685 -0.000000910 33 1 0.000000062 -0.000000671 0.000000600 34 1 0.000000114 -0.000001074 0.000000376 35 1 0.000000008 0.000000869 -0.000001088 36 1 0.000000103 0.000000610 -0.000001309 37 1 0.000000201 0.000000240 -0.000001855 38 1 -0.000000205 0.000000635 0.000000748 39 1 -0.000000239 0.000001208 0.000000227 40 1 0.000000171 -0.000000868 -0.000000343 41 1 -0.000000184 0.000001392 0.000000153 42 1 0.000000086 -0.000001442 0.000001374 43 1 0.000000203 -0.000001626 -0.000000914 44 1 -0.000000386 0.000000523 0.000002668 45 1 0.000000217 -0.000000944 -0.000000754 46 1 -0.000000104 0.000000934 -0.000000212 47 1 0.000000100 -0.000000298 -0.000000478 48 1 -0.000000161 0.000001576 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000079 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 2.32D-11 DEPred=-2.65D-11 R=-8.74D-01 Trust test=-8.74D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.15302326D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36786 0.63214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 -0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 -0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96778 -0.00000 -0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94466 0.00000 -0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 -0.00000 0.00000 -0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 -0.00000 0.00000 -0.00000 1.90761 A27 2.14864 0.00000 -0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 0.00000 2.10488 A29 2.02965 -0.00000 -0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 -0.00000 0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A38 2.18997 -0.00000 -0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 -0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 -0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 -0.00000 0.00000 -0.00000 2.09303 A54 1.92826 0.00000 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2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 -0.00000 0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A76 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 -0.00000 -0.00000 0.00000 0.00000 2.09209 A79 2.10066 0.00000 0.00000 -0.00000 0.00000 2.10066 A80 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 -0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00000 0.00000 3.13259 D5 -2.79617 -0.00000 -0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 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0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000043 0.000004 NO Predicted change in Energy=-4.649908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721259 2.571820 2 9 0 -3.563304 -1.081504 1.750259 3 9 0 -7.003148 -1.086609 -1.416455 4 8 0 -0.861109 0.263009 -1.266421 5 7 0 -2.108787 2.032588 0.713266 6 7 0 1.543379 -1.030782 0.240099 7 7 0 -1.804674 2.730433 -0.400533 8 7 0 -3.487963 3.731867 0.714498 9 7 0 8.626440 0.976621 -1.667278 10 6 0 -1.548771 -0.219162 -0.143084 11 6 0 -0.888390 -1.573943 0.260458 12 6 0 -1.411874 0.799740 1.011141 13 6 0 -3.027571 -0.455754 -0.472382 14 6 0 -0.801922 -2.522867 -0.935998 15 6 0 0.473207 -1.397047 0.874662 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506025 -0.265232 -1.770078 18 6 0 2.642916 -0.977247 1.065332 19 6 0 -5.298927 -1.091085 0.190670 20 6 0 -4.839358 -0.472338 -2.107388 21 6 0 -3.115101 2.640405 1.360351 22 6 0 2.394473 -1.319071 2.371413 23 6 0 -5.715843 -0.882085 -1.115283 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661443 3.737620 -0.355484 26 6 0 5.118843 -0.609057 1.251257 27 6 0 3.995104 -0.122710 -0.828450 28 6 0 6.325093 -0.212472 0.699462 29 6 0 5.196982 0.275499 -1.390844 30 6 0 6.371533 0.234054 -0.628599 31 6 0 7.614820 0.643493 -1.202013 32 1 0 -1.536543 -2.017190 1.023377 33 1 0 -0.351216 1.024849 1.150452 34 1 0 -1.821697 0.405575 1.941213 35 1 0 -0.139625 -2.106769 -1.696432 36 1 0 -1.790441 -2.680092 -1.375168 37 1 0 -0.406722 -3.491411 -0.618870 38 1 0 -1.041923 1.220486 -1.327639 39 1 0 -2.795740 0.047124 -2.527377 40 1 0 -5.987951 -1.412730 0.962342 41 1 0 -5.199578 -0.321586 -3.118695 42 1 0 -3.531524 2.262182 2.283743 43 1 0 3.077078 -1.351402 3.208468 44 1 0 -2.680757 4.500102 -1.121948 45 1 0 5.103976 -0.961188 2.277602 46 1 0 3.079655 -0.093564 -1.408890 47 1 0 7.235629 -0.248691 1.288004 48 1 0 5.233715 0.620597 -2.418728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067110 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705769 3.118503 4.790245 7 N 5.927959 4.716942 6.528862 2.779974 1.349082 8 N 7.147258 4.924125 6.333656 4.780939 2.188533 9 N 9.349038 12.825961 15.767176 9.522788 11.046590 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101156 6.359230 2.388828 3.834250 12 C 3.665053 2.951953 6.380743 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915699 4.113239 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295944 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244771 9.960812 4.387880 5.635756 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947528 3.769021 6.059554 4.199098 1.341949 22 C 1.711967 5.994779 10.134953 5.131825 5.853411 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620261 11.117791 5.178963 6.584036 25 C 7.067921 5.335865 6.576416 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546681 7.714037 27 C 4.969550 8.043541 11.056057 4.891155 6.654298 28 C 6.078417 9.981973 13.523432 7.465405 8.727589 29 C 6.287438 9.404818 12.275959 6.059381 7.803134 30 C 6.763993 10.300032 13.462800 7.260769 8.772182 31 C 8.189153 11.689396 14.721556 8.484709 10.007318 32 H 2.771178 2.347685 6.058262 3.301317 4.101747 33 H 3.279890 3.887673 7.436093 2.584892 2.072613 34 H 3.390627 2.298055 6.352006 3.351413 2.058505 35 H 4.375477 4.965122 6.944571 2.514219 5.178661 36 H 4.786860 3.932788 5.450982 3.088256 5.164518 37 H 3.825536 4.624330 7.066261 3.836855 5.931793 38 H 5.200377 4.596736 6.392713 0.976322 2.441927 39 H 6.453553 4.490114 4.496863 2.319356 3.862090 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849644 3.386126 6.079313 4.871496 2.131500 43 H 2.447902 6.803962 11.093737 6.175781 6.676123 44 H 8.004258 6.338989 7.069734 4.613561 3.127904 45 H 4.436945 8.684142 12.658762 7.045637 7.964534 46 H 4.894649 7.421937 10.131590 3.959427 5.995332 47 H 6.780631 10.840858 14.517540 8.505532 9.636009 48 H 7.110597 9.882567 12.395964 6.213095 8.106506 6 7 8 9 10 6 N 0.000000 7 N 5.076082 0.000000 8 N 6.944227 2.253803 0.000000 9 N 7.605097 10.653104 12.650020 0.000000 10 C 3.219775 2.971847 4.484031 10.357991 0.000000 11 C 2.491774 4.450184 5.925838 10.037605 1.560251 12 C 3.560736 2.423776 3.604928 10.391003 1.545683 13 C 4.661746 3.413566 4.376850 11.802349 1.533383 14 C 3.018271 5.374885 7.004330 10.083412 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289723 4.634797 12.902586 2.575382 17 C 5.488475 3.707324 4.706404 12.196288 2.545599 18 C 1.375811 5.972998 7.738638 6.862019 4.427777 19 C 6.842750 5.211845 5.178306 14.200113 3.864623 20 C 6.823627 4.730793 5.240672 13.550678 3.840644 21 C 6.036060 2.196824 1.321908 12.239220 3.590379 22 C 2.313000 6.458715 7.928455 7.772942 4.804339 23 C 7.386168 5.372001 5.440597 14.472752 4.330026 24 C 2.450739 6.681793 8.582089 5.392648 5.533335 25 C 6.385367 1.323068 1.352047 11.694452 4.115735 26 C 3.739550 7.862296 9.654473 4.830679 6.822997 27 C 2.824420 6.477728 8.557730 4.833366 5.586912 28 C 4.872928 8.715721 10.576110 3.508789 7.918817 29 C 4.208938 7.485359 9.581608 3.511291 6.877993 30 C 5.066115 8.551859 10.547430 2.591305 7.948104 31 C 6.461059 9.681144 11.682588 1.162248 9.264821 32 H 3.327528 4.963802 6.079070 10.931091 2.143289 33 H 2.940043 2.725273 4.166195 9.409581 2.157530 34 H 4.034929 3.299853 3.917332 11.068463 2.192961 35 H 2.782158 5.277335 7.149380 9.292579 2.821640 36 H 4.055079 5.497626 6.954243 11.043924 2.762719 37 H 3.255060 6.380696 7.965403 10.132151 3.498323 38 H 3.769589 1.929055 4.057151 9.677399 1.932008 39 H 5.258209 3.564523 4.956436 11.492168 2.703829 40 H 7.575517 6.043429 5.725228 15.040090 4.727884 41 H 7.566500 5.313059 5.835535 13.962475 4.710960 42 H 6.385510 3.225927 2.150441 12.848319 3.997232 43 H 3.356522 7.315584 8.669445 7.745192 5.823517 44 H 7.091486 2.102306 2.148093 11.856011 4.950860 45 H 4.102940 8.278280 9.914105 5.632488 7.118242 46 H 2.440837 5.731354 7.891534 5.654987 4.800039 47 H 5.840503 9.667130 11.452911 3.488472 8.900257 48 H 4.838904 7.619937 9.775724 3.493138 7.203185 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911301 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543753 7.031995 5.322562 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164376 6.685255 8.328175 6.595621 4.727016 27 C 5.209636 5.785362 7.039579 5.365052 4.114399 28 C 7.353955 7.809121 9.428930 7.668572 5.973146 29 C 6.571072 7.051336 8.307923 6.635103 5.499452 30 C 7.534306 7.974345 9.425678 7.691136 6.301630 31 C 8.908447 9.295357 10.723861 8.996563 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461773 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078947 2.872485 3.903508 6.380764 5.604760 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482102 4.455649 5.010263 7.272323 6.979277 45 H 6.352385 6.867393 8.598834 6.902587 4.858213 46 H 4.552321 5.179611 6.189220 4.603453 3.702330 47 H 8.295289 8.715226 10.415138 8.644090 6.871675 48 H 7.033790 7.480637 8.555445 6.964824 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288954 6.806556 4.478981 4.968646 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154904 25 C 4.861518 4.328651 7.237742 5.529105 5.053339 26 C 9.117619 9.145219 2.510049 10.482706 10.510231 27 C 8.097916 7.561343 2.478921 9.399753 8.933401 28 C 10.310569 10.136680 3.778513 11.668276 11.514812 29 C 9.417328 8.728031 3.758380 10.702002 10.089639 30 C 10.450987 9.955823 4.270742 11.773990 11.330044 31 C 11.795442 11.172361 5.699778 13.103938 12.536799 32 H 2.737326 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602841 5.466096 5.744433 34 H 2.891721 4.130450 4.755222 4.170793 5.125249 35 H 4.566252 3.837881 4.079914 5.586695 4.992769 36 H 3.377548 2.988433 5.339511 4.157675 3.834869 37 H 4.549279 4.619436 4.296260 5.509136 5.565855 38 H 4.019690 2.911169 4.912675 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644280 4.777231 7.078286 4.330020 5.335735 43 H 7.566084 8.324838 2.218450 8.906870 9.576066 44 H 5.749553 4.879502 7.945252 6.311827 5.509611 45 H 9.243671 9.539402 2.743478 10.610964 10.878282 46 H 7.330827 6.597810 2.663345 8.588031 7.958778 47 H 11.244276 11.168494 4.655468 12.610664 12.545278 48 H 9.755255 8.808432 4.626447 10.985233 10.136974 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029966 8.838848 0.000000 24 C 7.794527 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590021 7.924474 0.000000 26 C 8.852612 3.030026 11.093488 1.402127 9.055831 27 C 7.936036 3.772588 9.744815 1.401826 7.709440 28 C 9.883974 4.412454 12.195319 2.423649 9.872890 29 C 9.069321 4.954925 10.977508 2.423791 8.649456 30 C 9.987126 5.218168 12.148551 2.801346 9.692483 31 C 11.210913 6.623673 13.417954 4.230402 10.765306 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208292 3.810973 6.127738 4.619749 3.868348 34 H 2.646651 4.575540 5.115135 6.014857 4.133100 35 H 6.382245 4.856901 5.738623 4.878542 6.504967 36 H 6.127436 5.779511 4.325408 6.384904 6.556327 37 H 6.989406 4.637623 5.936478 5.353098 7.577072 38 H 3.679610 5.651651 5.129467 5.596202 3.147045 39 H 4.684178 7.266563 3.374083 7.406546 4.284264 40 H 4.983932 8.500547 2.161516 9.970623 6.271238 41 H 5.760233 9.423687 2.143443 9.829093 5.527623 42 H 1.081255 6.924630 5.119672 8.182858 3.146343 43 H 7.595600 1.080581 9.809717 2.947931 8.457571 44 H 3.131922 8.474922 6.178975 8.491053 1.081304 45 H 9.020313 2.734646 11.339595 2.163448 9.450591 46 H 7.315619 4.032621 8.835652 2.144818 6.981965 47 H 10.746614 5.075064 13.187782 3.407519 10.795543 48 H 9.384231 5.896529 11.128784 3.407726 8.735349 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709760 4.911562 6.804958 6.148350 6.998981 34 H 7.048164 6.464155 8.264026 7.770546 8.588503 35 H 6.211562 4.667533 7.149912 5.852176 7.001064 36 H 7.676294 6.349144 8.732418 7.586820 8.698703 37 H 6.506705 5.546904 7.603076 6.796106 7.734593 38 H 6.924809 5.236889 7.774023 6.310383 7.511394 39 H 8.794844 7.002197 9.678299 8.076353 9.363717 40 H 11.139580 10.224113 12.374198 11.553802 12.569799 41 H 11.209323 9.477708 12.141180 10.556062 11.849048 42 H 9.172726 8.486671 10.285269 9.676586 10.519771 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621298 8.125494 10.326239 8.943061 10.019307 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314881 3.267285 0.000000 34 H 9.949087 2.606439 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976729 2.501385 4.709216 4.529978 1.776824 37 H 9.043375 2.479274 4.850792 4.872645 1.774743 38 H 8.676860 4.031684 2.579978 3.457966 3.467100 39 H 10.511518 4.295907 4.523060 4.587542 3.519186 40 H 13.926517 4.492675 6.144100 4.649956 6.461710 41 H 12.992838 5.783568 6.598872 6.127112 5.550931 42 H 11.790319 4.886870 3.595789 2.547121 6.814288 43 H 6.634987 5.148145 4.651365 5.356389 5.914035 44 H 10.994487 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913876 7.067259 6.678372 46 H 4.599323 5.561074 4.424020 5.957817 3.807813 47 H 2.672071 8.952576 7.694221 9.104389 8.170292 48 H 2.674057 8.040050 6.640325 8.296635 6.069021 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126646 4.676647 2.427349 0.000000 40 H 4.968828 6.162082 6.053184 4.949699 0.000000 41 H 4.497182 6.266449 4.782464 2.502806 4.297323 42 H 6.391015 7.161940 4.508362 5.347405 4.613580 43 H 6.816735 5.600448 6.645077 8.327411 9.339358 44 H 7.239611 8.323977 3.672052 4.670917 7.088257 45 H 7.989390 6.720073 7.451815 9.301077 11.178759 46 H 5.514444 4.931969 4.326746 5.982564 9.464905 47 H 9.719780 8.518036 8.804427 10.736526 13.278709 48 H 7.830857 7.208511 6.397966 8.050641 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468837 7.588592 0.000000 44 H 5.794837 4.163030 9.281447 0.000000 45 H 11.648705 9.217484 2.264309 10.098747 0.000000 46 H 8.457016 7.930496 4.785620 7.373361 4.294283 47 H 13.193129 11.100791 4.711443 11.255825 2.455788 48 H 10.499107 10.081540 6.340756 8.909043 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980944249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2280 79. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000291 -0.000001331 -0.000000942 2 9 0.000000144 -0.000001152 -0.000000403 3 9 -0.000000045 0.000000359 -0.000000127 4 8 -0.000000073 0.000000628 0.000000250 5 7 0.000000026 -0.000000622 0.000001259 6 7 0.000000105 0.000000007 -0.000000647 7 7 -0.000000210 0.000000105 0.000001655 8 7 -0.000000077 -0.000000529 0.000002179 9 7 -0.000000145 0.000001415 0.000000070 10 6 -0.000000012 -0.000000013 -0.000000005 11 6 0.000000093 -0.000000195 -0.000000751 12 6 -0.000000022 -0.000000628 0.000000552 13 6 -0.000000026 0.000000069 0.000000008 14 6 0.000000074 0.000000436 -0.000001259 15 6 0.000000060 -0.000000525 -0.000000690 16 6 0.000000104 -0.000000507 -0.000000086 17 6 -0.000000104 0.000000750 0.000000093 18 6 0.000000139 -0.000000464 -0.000000510 19 6 0.000000107 -0.000000411 -0.000000194 20 6 -0.000000093 0.000000867 0.000000066 21 6 -0.000000113 -0.000000877 0.000001640 22 6 0.000000210 -0.000001169 -0.000000845 23 6 -0.000000033 0.000000276 -0.000000128 24 6 0.000000051 -0.000000061 -0.000000469 25 6 -0.000000374 0.000000074 0.000002311 26 6 0.000000122 -0.000000403 -0.000000572 27 6 -0.000000046 0.000000680 -0.000000267 28 6 0.000000038 -0.000000044 -0.000000418 29 6 -0.000000108 0.000001058 -0.000000121 30 6 -0.000000046 0.000000698 -0.000000188 31 6 -0.000000114 0.000001065 -0.000000054 32 1 0.000000170 -0.000000640 -0.000000957 33 1 0.000000033 -0.000000651 0.000000631 34 1 0.000000080 -0.000001180 0.000000395 35 1 0.000000031 0.000000917 -0.000001101 36 1 0.000000065 0.000000639 -0.000001297 37 1 0.000000160 0.000000307 -0.000001817 38 1 -0.000000163 0.000000655 0.000000783 39 1 -0.000000153 0.000001204 0.000000241 40 1 0.000000122 -0.000000873 -0.000000356 41 1 -0.000000170 0.000001387 0.000000188 42 1 -0.000000004 -0.000001469 0.000001526 43 1 0.000000233 -0.000001572 -0.000000900 44 1 -0.000000315 0.000000416 0.000002678 45 1 0.000000185 -0.000000954 -0.000000790 46 1 -0.000000097 0.000000939 -0.000000189 47 1 0.000000083 -0.000000297 -0.000000514 48 1 -0.000000186 0.000001616 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000022 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= -7.50D-11 DEPred=-4.65D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-7.88088907D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79978 0.20022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 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D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000009 0.000004 NO Predicted change in Energy=-2.576228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721267 2.571819 2 9 0 -3.563302 -1.081500 1.750261 3 9 0 -7.003151 -1.086606 -1.416447 4 8 0 -0.861109 0.263002 -1.266426 5 7 0 -2.108781 2.032588 0.713260 6 7 0 1.543378 -1.030784 0.240099 7 7 0 -1.804669 2.730429 -0.400542 8 7 0 -3.487951 3.731871 0.714492 9 7 0 8.626435 0.976637 -1.667271 10 6 0 -1.548771 -0.219165 -0.143086 11 6 0 -0.888391 -1.573947 0.260457 12 6 0 -1.411870 0.799739 1.011136 13 6 0 -3.027572 -0.455756 -0.472381 14 6 0 -0.801925 -2.522872 -0.935998 15 6 0 0.473206 -1.397051 0.874662 16 6 0 -3.961895 -0.872436 0.475511 17 6 0 -3.506027 -0.265235 -1.770077 18 6 0 2.642915 -0.977250 1.065332 19 6 0 -5.298927 -1.091082 0.190675 20 6 0 -4.839362 -0.472340 -2.107384 21 6 0 -3.115091 2.640410 1.360346 22 6 0 2.394472 -1.319078 2.371412 23 6 0 -5.715845 -0.882084 -1.115277 24 6 0 3.936042 -0.568145 0.499413 25 6 0 -2.661434 3.737619 -0.355493 26 6 0 5.118843 -0.609067 1.251256 27 6 0 3.995100 -0.122698 -0.828444 28 6 0 6.325092 -0.212477 0.699462 29 6 0 5.196977 0.275516 -1.390837 30 6 0 6.371530 0.234062 -0.628595 31 6 0 7.614816 0.643505 -1.202007 32 1 0 -1.536545 -2.017191 1.023377 33 1 0 -0.351211 1.024846 1.150445 34 1 0 -1.821694 0.405576 1.941209 35 1 0 -0.139626 -2.106777 -1.696432 36 1 0 -1.790443 -2.680096 -1.375168 37 1 0 -0.406726 -3.491416 -0.618868 38 1 0 -1.041922 1.220480 -1.327646 39 1 0 -2.795744 0.047118 -2.527378 40 1 0 -5.987951 -1.412724 0.962349 41 1 0 -5.199583 -0.321589 -3.118691 42 1 0 -3.531512 2.262191 2.283740 43 1 0 3.077077 -1.351410 3.208467 44 1 0 -2.680747 4.500100 -1.121958 45 1 0 5.103978 -0.961208 2.277596 46 1 0 3.079650 -0.093545 -1.408883 47 1 0 7.235629 -0.248703 1.288001 48 1 0 5.233708 0.620624 -2.418718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608807 4.267310 6.290360 0.000000 5 N 5.067114 3.590062 6.182223 2.933815 0.000000 6 N 2.560281 5.325536 8.705769 3.118503 4.790239 7 N 5.927963 4.716943 6.528862 2.779974 1.349082 8 N 7.147262 4.924129 6.333661 4.780940 2.188533 9 N 9.349038 12.825955 15.767176 9.522786 11.046575 10 C 3.857082 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101156 6.359230 2.388828 3.834250 12 C 3.665057 2.951953 6.380743 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905473 14 C 3.915697 4.113240 6.383487 2.806026 5.017981 15 C 1.748712 4.142420 7.825693 3.020005 4.295943 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246786 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244768 9.960812 4.387882 5.635751 19 C 6.524276 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947531 3.769024 6.059558 4.199099 1.341949 22 C 1.711967 5.994776 10.134952 5.131828 5.853411 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620257 11.117791 5.178963 6.584028 25 C 7.067925 5.335867 6.576419 4.017951 2.086813 26 C 4.704571 8.709296 12.421249 6.546683 7.714034 27 C 4.969549 8.043535 11.056057 4.891151 6.654282 28 C 6.078417 9.981969 13.523433 7.465406 8.727584 29 C 6.287438 9.404811 12.275959 6.059377 7.803117 30 C 6.763992 10.300026 13.462800 7.260767 8.772169 31 C 8.189153 11.689390 14.721557 8.484706 10.007304 32 H 2.771178 2.347684 6.058260 3.301317 4.101748 33 H 3.279895 3.887673 7.436093 2.584892 2.072613 34 H 3.390630 2.298055 6.352005 3.351413 2.058506 35 H 4.375475 4.965123 6.944575 2.514219 5.178660 36 H 4.786858 3.932791 5.450986 3.088254 5.164519 37 H 3.825532 4.624331 7.066263 3.836855 5.931793 38 H 5.200381 4.596736 6.392713 0.976322 2.441926 39 H 6.453555 4.490113 4.496863 2.319357 3.862090 40 H 6.927118 2.570883 2.606848 5.836095 5.194245 41 H 8.345640 5.192454 2.595332 4.753418 5.457019 42 H 5.849646 3.386131 6.079318 4.871497 2.131500 43 H 2.447902 6.803958 11.093735 6.175784 6.676124 44 H 8.004263 6.338991 7.069737 4.613561 3.127905 45 H 4.436945 8.684140 12.658762 7.045640 7.964537 46 H 4.894649 7.421930 10.131590 3.959419 5.995310 47 H 6.780631 10.840855 14.517540 8.505534 9.636006 48 H 7.110597 9.882560 12.395964 6.213089 8.106484 6 7 8 9 10 6 N 0.000000 7 N 5.076078 0.000000 8 N 6.944221 2.253803 0.000000 9 N 7.605097 10.653089 12.649998 0.000000 10 C 3.219774 2.971847 4.484033 10.357987 0.000000 11 C 2.491774 4.450184 5.925839 10.037606 1.560251 12 C 3.560730 2.423776 3.604929 10.390992 1.545683 13 C 4.661745 3.413566 4.376853 11.802347 1.533383 14 C 3.018273 5.374884 7.004332 10.083416 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512578 4.289724 4.634801 12.902582 2.575382 17 C 5.488476 3.707324 4.706408 12.196288 2.545599 18 C 1.375811 5.972995 7.738633 6.862019 4.427776 19 C 6.842749 5.211845 5.178311 14.200110 3.864622 20 C 6.823628 4.730793 5.240677 13.550679 3.840644 21 C 6.036054 2.196824 1.321908 12.239200 3.590381 22 C 2.313000 6.458717 7.928454 7.772942 4.804340 23 C 7.386168 5.372001 5.440602 14.472752 4.330026 24 C 2.450739 6.681787 8.582079 5.392648 5.533333 25 C 6.385362 1.323068 1.352047 11.694433 4.115735 26 C 3.739550 7.862295 9.654469 4.830679 6.822997 27 C 2.824420 6.477712 8.557711 4.833366 5.586907 28 C 4.872928 8.715716 10.576102 3.508789 7.918816 29 C 4.208939 7.485341 9.581586 3.511291 6.877988 30 C 5.066115 8.551847 10.547413 2.591305 7.948101 31 C 6.461059 9.681131 11.682569 1.162248 9.264817 32 H 3.327528 4.963803 6.079072 10.931091 2.143289 33 H 2.940036 2.725273 4.166195 9.409568 2.157530 34 H 4.034924 3.299853 3.917332 11.068452 2.192960 35 H 2.782160 5.277335 7.149381 9.292584 2.821640 36 H 4.055080 5.497625 6.954246 11.043929 2.762718 37 H 3.255064 6.380695 7.965405 10.132159 3.498323 38 H 3.769587 1.929055 4.057151 9.677393 1.932008 39 H 5.258210 3.564523 4.956438 11.492169 2.703829 40 H 7.575515 6.043430 5.725233 15.040087 4.727884 41 H 7.566502 5.313059 5.835540 13.962477 4.710960 42 H 6.385504 3.225927 2.150441 12.848300 3.997234 43 H 3.356522 7.315586 8.669444 7.745192 5.823518 44 H 7.091482 2.102305 2.148093 11.855991 4.950860 45 H 4.102939 8.278285 9.914108 5.632488 7.118244 46 H 2.440838 5.731331 7.891509 5.654987 4.800031 47 H 5.840503 9.667129 11.452906 3.488472 8.900257 48 H 4.838904 7.619912 9.775695 3.493138 7.203178 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834281 4.483823 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670694 4.427404 5.898385 4.273311 2.218158 19 C 4.437438 4.399725 2.449967 4.852056 5.820565 20 C 4.736072 4.805315 2.440510 4.677363 6.162067 21 C 4.891702 2.531991 3.598999 6.106014 5.423362 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183719 6.521457 24 C 4.933953 5.543747 7.031994 5.322564 3.580381 25 C 5.633455 3.472783 4.210952 6.556563 6.140366 26 C 6.164376 6.685252 8.328175 6.595621 4.727016 27 C 5.209637 5.785349 7.039576 5.365058 4.114399 28 C 7.353955 7.809116 9.428930 7.668573 5.973146 29 C 6.571072 7.051322 8.307920 6.635109 5.499452 30 C 7.534306 7.974335 9.425676 7.691140 6.301630 31 C 8.908447 9.295347 10.723859 8.996567 7.712264 32 H 1.094813 2.819715 2.626506 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140373 2.573190 34 H 2.759437 1.090117 2.832218 4.230137 3.107017 35 H 2.161937 4.171015 3.544630 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771428 3.741289 39 H 3.746714 3.873322 2.128294 3.621139 4.934119 40 H 5.150161 5.083099 3.426089 5.633029 6.461771 41 H 5.619023 5.714860 3.426162 5.380446 7.020258 42 H 5.078948 2.872485 3.903511 6.380767 5.604759 43 H 4.946233 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010264 7.272324 6.979277 45 H 6.352384 6.867396 8.598835 6.902584 4.858213 46 H 4.552322 5.179594 6.189216 4.603463 3.702330 47 H 8.295289 8.715223 10.415138 8.644089 6.871675 48 H 7.033791 7.480621 8.555441 6.964832 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631922 6.808524 0.000000 19 C 1.384411 2.782277 7.990672 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720228 4.288957 6.806550 4.478985 4.968649 22 C 6.648108 7.285493 1.372740 7.999749 8.550142 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903833 7.786317 1.469629 9.254914 9.154905 25 C 4.861520 4.328652 7.237738 5.529108 5.053341 26 C 9.117617 9.145220 2.510049 10.482705 10.510233 27 C 8.097912 7.561342 2.478921 9.399751 8.933401 28 C 10.310567 10.136681 3.778513 11.668274 11.514814 29 C 9.417324 8.728031 3.758380 10.701999 10.089640 30 C 10.450984 9.955823 4.270742 11.773988 11.330045 31 C 11.795439 11.172362 5.699778 13.103935 12.536800 32 H 2.737324 3.840781 4.307101 3.963154 4.805916 33 H 4.134278 4.488499 3.602836 5.466096 5.744433 34 H 2.891721 4.130450 4.755218 4.170792 5.125248 35 H 4.566254 3.837884 4.079915 5.586698 4.992773 36 H 3.377551 2.988434 5.339512 4.157679 3.834871 37 H 4.549280 4.619437 4.296262 5.509137 5.565857 38 H 4.019690 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598174 3.866425 2.150025 40 H 2.152632 3.865596 8.642459 1.083369 3.409815 41 H 3.841040 2.165656 8.912952 3.399102 1.084079 42 H 3.644285 4.777235 7.078280 4.330025 5.335739 43 H 7.566082 8.324839 2.218450 8.906867 9.576066 44 H 5.749555 4.879504 7.945249 6.311829 5.509614 45 H 9.243670 9.539404 2.743478 10.610963 10.878283 46 H 7.330823 6.597809 2.663345 8.588027 7.958777 47 H 11.244275 11.168495 4.655468 12.610663 12.545280 48 H 9.755250 8.808431 4.626447 10.985230 10.136974 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029970 8.838847 0.000000 24 C 7.794518 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590023 7.924466 0.000000 26 C 8.852608 3.030027 11.093488 1.402127 9.055828 27 C 7.936018 3.772587 9.744814 1.401826 7.709421 28 C 9.883966 4.412454 12.195319 2.423649 9.872884 29 C 9.069300 4.954925 10.977507 2.423791 8.649435 30 C 9.987110 5.218168 12.148551 2.801346 9.692468 31 C 11.210896 6.623673 13.417953 4.230402 10.765289 32 H 4.929361 4.213960 4.829996 5.685374 6.023662 33 H 3.208292 3.810973 6.127738 4.619741 3.868348 34 H 2.646651 4.575539 5.115134 6.014851 4.133100 35 H 6.382246 4.856900 5.738627 4.878544 6.504967 36 H 6.127439 5.779511 4.325411 6.384906 6.556328 37 H 6.989407 4.637622 5.936479 5.353102 7.577073 38 H 3.679610 5.651654 5.129467 5.596200 3.147045 39 H 4.684180 7.266565 3.374083 7.406548 4.284265 40 H 4.983937 8.500544 2.161516 9.970620 6.271241 41 H 5.760236 9.423688 2.143443 9.829095 5.527625 42 H 1.081255 6.924627 5.119677 8.182848 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457573 44 H 3.131922 8.474923 6.178978 8.491046 1.081304 45 H 9.020315 2.734647 11.339595 2.163448 9.450595 46 H 7.315596 4.032620 8.835651 2.144818 6.981941 47 H 10.746609 5.075064 13.187782 3.407519 10.795540 48 H 9.384205 5.896528 11.128783 3.407726 8.735321 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072623 7.511675 8.386585 33 H 5.709757 4.911546 6.804952 6.148334 6.998970 34 H 7.048161 6.464142 8.264020 7.770533 8.588494 35 H 6.211561 4.667540 7.149913 5.852182 7.001068 36 H 7.676294 6.349149 8.732418 7.586826 8.698706 37 H 6.506705 5.546915 7.603079 6.796117 7.734600 38 H 6.924810 5.236881 7.774022 6.310374 7.511389 39 H 8.794846 7.002197 9.678301 8.076353 9.363719 40 H 11.139578 10.224109 12.374196 11.553798 12.569796 41 H 11.209326 9.477710 12.141183 10.556064 11.849050 42 H 9.172720 8.486653 10.285259 9.676566 10.519755 43 H 2.924133 4.318466 4.259327 5.319254 5.300017 44 H 9.621296 8.125475 10.326233 8.943039 10.019292 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314869 3.267285 0.000000 34 H 9.949077 2.606440 1.780764 0.000000 35 H 8.242565 3.058884 4.237516 4.730085 0.000000 36 H 9.976733 2.501385 4.709215 4.529979 1.776824 37 H 9.043382 2.479274 4.850791 4.872646 1.774743 38 H 8.676854 4.031684 2.579978 3.457965 3.467099 39 H 10.511519 4.295906 4.523060 4.587541 3.519189 40 H 13.926514 4.492674 6.144100 4.649955 6.461713 41 H 12.992840 5.783567 6.598873 6.127112 5.550935 42 H 11.790301 4.886872 3.595788 2.547121 6.814290 43 H 6.634986 5.148145 4.651366 5.356389 5.914034 44 H 10.994469 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913879 7.067261 6.678369 46 H 4.599323 5.561075 4.423999 5.957802 3.807824 47 H 2.672071 8.952575 7.694218 9.104386 8.170291 48 H 2.674057 8.040050 6.640305 8.296620 6.069030 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972031 4.807058 0.000000 39 H 3.126645 4.676648 2.427349 0.000000 40 H 4.968832 6.162084 6.053184 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391020 7.161942 4.508362 5.347407 4.613586 43 H 6.816735 5.600447 6.645080 8.327414 9.339355 44 H 7.239611 8.323977 3.672052 4.670918 7.088259 45 H 7.989387 6.720068 7.451820 9.301080 11.178758 46 H 5.514452 4.931984 4.326733 5.982563 9.464901 47 H 9.719779 8.518035 8.804428 10.736529 13.278707 48 H 7.830865 7.208525 6.397953 8.050641 11.895031 41 42 43 44 45 41 H 0.000000 42 H 6.216482 0.000000 43 H 10.468838 7.588589 0.000000 44 H 5.794839 4.163030 9.281449 0.000000 45 H 11.648708 9.217484 2.264311 10.098752 0.000000 46 H 8.457017 7.930474 4.785619 7.373335 4.294283 47 H 13.193132 11.100784 4.711444 11.255823 2.455789 48 H 10.499109 10.081515 6.340755 8.909014 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757872 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982026704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2318 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000261 -0.000001362 -0.000000899 2 9 0.000000154 -0.000001163 -0.000000326 3 9 -0.000000037 0.000000357 -0.000000134 4 8 -0.000000086 0.000000622 0.000000257 5 7 -0.000000095 -0.000000483 0.000001306 6 7 0.000000082 -0.000000054 -0.000000609 7 7 -0.000000158 0.000000082 0.000001621 8 7 -0.000000189 -0.000000670 0.000002278 9 7 -0.000000181 0.000001375 0.000000080 10 6 -0.000000037 -0.000000013 0.000000010 11 6 0.000000085 -0.000000207 -0.000000759 12 6 0.000000013 -0.000000642 0.000000585 13 6 -0.000000021 0.000000064 -0.000000002 14 6 0.000000080 0.000000466 -0.000001260 15 6 0.000000127 -0.000000457 -0.000000746 16 6 0.000000102 -0.000000482 -0.000000224 17 6 -0.000000073 0.000000752 0.000000143 18 6 0.000000150 -0.000000436 -0.000000616 19 6 0.000000075 -0.000000420 -0.000000224 20 6 -0.000000088 0.000000868 0.000000063 21 6 -0.000000097 -0.000000912 0.000001680 22 6 0.000000184 -0.000001148 -0.000000844 23 6 -0.000000020 0.000000263 -0.000000058 24 6 0.000000049 -0.000000053 -0.000000490 25 6 -0.000000222 0.000000076 0.000002261 26 6 0.000000037 -0.000000394 -0.000000591 27 6 -0.000000064 0.000000650 -0.000000211 28 6 0.000000035 -0.000000059 -0.000000322 29 6 -0.000000221 0.000001033 -0.000000169 30 6 -0.000000114 0.000000673 -0.000000168 31 6 0.000000088 0.000001151 -0.000000139 32 1 0.000000173 -0.000000649 -0.000000953 33 1 0.000000005 -0.000000653 0.000000623 34 1 0.000000090 -0.000001154 0.000000383 35 1 0.000000019 0.000000906 -0.000001089 36 1 0.000000071 0.000000638 -0.000001296 37 1 0.000000161 0.000000307 -0.000001822 38 1 -0.000000156 0.000000663 0.000000757 39 1 -0.000000162 0.000001213 0.000000236 40 1 0.000000134 -0.000000875 -0.000000364 41 1 -0.000000176 0.000001391 0.000000179 42 1 0.000000007 -0.000001453 0.000001475 43 1 0.000000261 -0.000001573 -0.000000861 44 1 -0.000000325 0.000000450 0.000002646 45 1 0.000000193 -0.000000934 -0.000000771 46 1 -0.000000066 0.000000927 -0.000000185 47 1 0.000000118 -0.000000281 -0.000000504 48 1 -0.000000163 0.000001602 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000026 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= 5.18D-11 DEPred=-2.58D-12 R=-2.01D+01 Trust test=-2.01D+01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.35233188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 -0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 0.00000 0.00000 0.00000 2.12261 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 0.00000 0.00000 -0.00001 -0.00001 3.10187 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00001 -0.00001 -0.99422 D11 1.08934 -0.00000 0.00000 -0.00001 -0.00001 1.08933 D12 -3.13122 -0.00000 0.00000 -0.00001 -0.00001 -3.13123 D13 2.09611 -0.00000 0.00000 -0.00002 -0.00002 2.09610 D14 -2.10352 -0.00000 0.00000 -0.00002 -0.00002 -2.10353 D15 -0.04089 -0.00000 0.00000 -0.00002 -0.00002 -0.04091 D16 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D17 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D18 -3.10160 0.00000 0.00000 0.00001 0.00001 -3.10159 D19 0.04681 -0.00000 0.00000 0.00001 0.00001 0.04682 D20 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D21 -3.12479 -0.00000 0.00000 0.00000 0.00000 -3.12479 D22 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 -0.00000 0.00000 -0.00000 -0.00000 -3.13385 D24 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D26 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D27 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D30 -0.90733 -0.00000 0.00000 -0.00001 -0.00001 -0.90734 D31 1.25611 -0.00000 0.00000 -0.00001 -0.00001 1.25610 D32 -2.97754 -0.00000 0.00000 -0.00001 -0.00001 -2.97755 D33 -2.97794 -0.00000 0.00000 -0.00001 -0.00001 -2.97795 D34 -0.81450 -0.00000 0.00000 -0.00001 -0.00001 -0.81451 D35 1.23504 -0.00000 0.00000 -0.00001 -0.00001 1.23503 D36 1.18914 -0.00000 0.00000 -0.00001 -0.00001 1.18913 D37 -2.93061 -0.00000 0.00000 -0.00001 -0.00001 -2.93062 D38 -0.88107 -0.00000 0.00000 -0.00001 -0.00001 -0.88108 D39 1.17210 0.00000 0.00000 0.00000 0.00000 1.17210 D40 -0.91222 -0.00000 0.00000 0.00000 0.00000 -0.91221 D41 -3.01295 -0.00000 0.00000 0.00000 0.00000 -3.01295 D42 -3.05994 0.00000 0.00000 0.00000 0.00000 -3.05993 D43 1.13893 0.00000 0.00000 0.00000 0.00000 1.13894 D44 -0.96180 0.00000 0.00000 0.00000 0.00000 -0.96180 D45 -0.95516 0.00000 0.00000 0.00000 0.00000 -0.95515 D46 -3.03947 -0.00000 0.00000 0.00000 0.00000 -3.03947 D47 1.14298 -0.00000 0.00000 0.00000 0.00000 1.14298 D48 -3.08548 -0.00000 0.00000 0.00000 0.00000 -3.08548 D49 0.06267 -0.00000 0.00000 0.00000 0.00000 0.06268 D50 1.13784 -0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 -0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.97456 0.00000 0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 0.00000 0.00000 0.00000 0.00000 2.17360 D54 1.12465 0.00000 0.00000 -0.00000 -0.00000 1.12464 D55 -0.97655 0.00000 0.00000 -0.00000 -0.00000 -0.97655 D56 -3.06771 0.00000 0.00000 -0.00000 -0.00000 -3.06771 D57 -1.06628 0.00000 0.00000 -0.00000 -0.00000 -1.06629 D58 3.11571 0.00000 0.00000 -0.00000 -0.00000 3.11570 D59 1.02455 0.00000 0.00000 -0.00000 -0.00000 1.02455 D60 -3.11777 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D61 1.06422 -0.00000 0.00000 -0.00000 -0.00000 1.06422 D62 -1.02693 -0.00000 0.00000 -0.00000 -0.00000 -1.02694 D63 1.93052 -0.00000 0.00000 -0.00002 -0.00002 1.93050 D64 -1.23581 -0.00000 0.00000 -0.00002 -0.00002 -1.23583 D65 -2.17801 -0.00000 0.00000 -0.00002 -0.00002 -2.17803 D66 0.93884 -0.00000 0.00000 -0.00002 -0.00002 0.93882 D67 -0.10802 -0.00000 0.00000 -0.00002 -0.00002 -0.10804 D68 3.00883 -0.00000 0.00000 -0.00002 -0.00002 3.00881 D69 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D70 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D71 3.13635 -0.00000 0.00000 0.00000 0.00000 3.13635 D72 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D73 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12895 -0.00000 0.00000 -0.00000 -0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D78 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 0.00000 0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 -0.00000 0.00000 -0.00000 -0.00000 -3.13456 D87 3.13829 0.00000 0.00000 0.00000 0.00000 3.13830 D88 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03796 -0.00000 0.00000 -0.00003 -0.00003 -3.03799 D90 0.10441 -0.00000 0.00000 -0.00003 -0.00003 0.10438 D91 0.10928 -0.00000 0.00000 -0.00003 -0.00003 0.10924 D92 -3.03155 -0.00000 0.00000 -0.00003 -0.00003 -3.03158 D93 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000040 0.000004 NO Predicted change in Energy=-9.947795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721224 2.571826 2 9 0 -3.563309 -1.081517 1.750250 3 9 0 -7.003137 -1.086624 -1.416482 4 8 0 -0.861107 0.263036 -1.266405 5 7 0 -2.108810 2.032589 0.713289 6 7 0 1.543385 -1.030775 0.240099 7 7 0 -1.804695 2.730448 -0.400501 8 7 0 -3.488009 3.731849 0.714521 9 7 0 8.626459 0.976558 -1.667303 10 6 0 -1.548773 -0.219148 -0.143076 11 6 0 -0.888385 -1.573930 0.260458 12 6 0 -1.411887 0.799746 1.011157 13 6 0 -3.027569 -0.455748 -0.472383 14 6 0 -0.801913 -2.522846 -0.936003 15 6 0 0.473212 -1.397030 0.874664 16 6 0 -3.961895 -0.872445 0.475499 17 6 0 -3.506017 -0.265219 -1.770080 18 6 0 2.642922 -0.977233 1.065332 19 6 0 -5.298924 -1.091100 0.190652 20 6 0 -4.839347 -0.472333 -2.107398 21 6 0 -3.115139 2.640387 1.360368 22 6 0 2.394475 -1.319042 2.371416 23 6 0 -5.715835 -0.882093 -1.115301 24 6 0 3.936052 -0.568144 0.499408 25 6 0 -2.661477 3.737623 -0.355452 26 6 0 5.118846 -0.609027 1.251263 27 6 0 3.995120 -0.122754 -0.828468 28 6 0 6.325098 -0.212458 0.699463 29 6 0 5.197001 0.275439 -1.390867 30 6 0 6.371547 0.234022 -0.628613 31 6 0 7.614837 0.643444 -1.202033 32 1 0 -1.536536 -2.017183 1.023375 33 1 0 -0.351231 1.024862 1.150473 34 1 0 -1.821710 0.405571 1.941226 35 1 0 -0.139619 -2.106740 -1.696436 36 1 0 -1.790430 -2.680075 -1.375173 37 1 0 -0.406705 -3.491389 -0.618881 38 1 0 -1.041929 1.220512 -1.327619 39 1 0 -2.795731 0.047147 -2.527373 40 1 0 -5.987950 -1.412755 0.962318 41 1 0 -5.199563 -0.321575 -3.118707 42 1 0 -3.531566 2.262150 2.283753 43 1 0 3.077079 -1.351369 3.208472 44 1 0 -2.680793 4.500112 -1.121909 45 1 0 5.103973 -0.961120 2.277621 46 1 0 3.079675 -0.093630 -1.408916 47 1 0 7.235630 -0.248653 1.288013 48 1 0 5.233740 0.620501 -2.418763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608791 4.267309 6.290361 0.000000 5 N 5.067092 3.590058 6.182221 2.933815 0.000000 6 N 2.560281 5.325548 8.705769 3.118506 4.790265 7 N 5.927940 4.716941 6.528863 2.779977 1.349082 8 N 7.147241 4.924114 6.333639 4.780937 2.188533 9 N 9.349040 12.825981 15.767178 9.522801 11.046648 10 C 3.857071 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665036 2.951953 6.380744 2.403894 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905471 14 C 3.915708 4.113234 6.383476 2.806030 5.017981 15 C 1.748712 4.142427 7.825694 3.019999 4.295947 16 C 5.219832 1.351878 3.588121 3.733421 3.453939 17 C 6.246781 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244781 9.960814 4.387878 5.635771 19 C 6.524280 2.333409 2.342486 4.863221 4.495265 20 C 7.390010 4.108629 2.353020 4.132122 4.656903 21 C 5.947512 3.769009 6.059541 4.199095 1.341949 22 C 1.711967 5.994786 10.134954 5.131815 5.853409 23 C 7.483952 3.589501 1.337793 4.990244 4.984952 24 C 3.977823 7.620274 11.117792 5.178966 6.584065 25 C 7.067902 5.335859 6.576409 4.017951 2.086813 26 C 4.704571 8.709308 12.421249 6.546677 7.714049 27 C 4.969550 8.043560 11.056060 4.891172 6.654358 28 C 6.078418 9.981985 13.523433 7.465405 8.727613 29 C 6.287439 9.404838 12.275961 6.059399 7.803199 30 C 6.763994 10.300049 13.462801 7.260779 8.772229 31 C 8.189154 11.689415 14.721559 8.484720 10.007372 32 H 2.771180 2.347686 6.058265 3.301317 4.101744 33 H 3.279870 3.887674 7.436093 2.584889 2.072613 34 H 3.390612 2.298057 6.352010 3.351413 2.058505 35 H 4.375485 4.965117 6.944558 2.514221 5.178661 36 H 4.786866 3.932780 5.450972 3.088264 5.164518 37 H 3.825551 4.624328 7.066256 3.836857 5.931793 38 H 5.200363 4.596735 6.392712 0.976322 2.441927 39 H 6.453547 4.490114 4.496863 2.319358 3.862089 40 H 6.927124 2.570883 2.606848 5.836095 5.194241 41 H 8.345637 5.192454 2.595331 4.753419 5.457017 42 H 5.849630 3.386110 6.079296 4.871492 2.131499 43 H 2.447901 6.803969 11.093739 6.175770 6.676118 44 H 8.004239 6.338984 7.069728 4.613562 3.127904 45 H 4.436945 8.684146 12.658762 7.045626 7.964525 46 H 4.894650 7.421960 10.131593 3.959455 5.995410 47 H 6.780631 10.840868 14.517540 8.505529 9.636022 48 H 7.110598 9.882591 12.395967 6.213120 8.106589 6 7 8 9 10 6 N 0.000000 7 N 5.076101 0.000000 8 N 6.944249 2.253803 0.000000 9 N 7.605097 10.653163 12.650101 0.000000 10 C 3.219783 2.971848 4.484026 10.358008 0.000000 11 C 2.491774 4.450186 5.925834 10.037605 1.560251 12 C 3.560754 2.423776 3.604928 10.391044 1.545683 13 C 4.661750 3.413566 4.376839 11.802361 1.533382 14 C 3.018263 5.374888 7.004324 10.083394 2.548245 15 C 1.296953 4.883746 6.482462 8.864026 2.551787 16 C 5.512585 4.289723 4.634784 12.902600 2.575381 17 C 5.488475 3.707325 4.706392 12.196293 2.545599 18 C 1.375811 5.973010 7.738658 6.862020 4.427781 19 C 6.842754 5.211845 5.178290 14.200123 3.864622 20 C 6.823626 4.730794 5.240658 13.550680 3.840644 21 C 6.036082 2.196824 1.321908 12.239291 3.590375 22 C 2.313000 6.458709 7.928457 7.772944 4.804336 23 C 7.386169 5.372002 5.440581 14.472757 4.330026 24 C 2.450739 6.681820 8.582127 5.392649 5.533343 25 C 6.385387 1.323068 1.352047 11.694526 4.115733 26 C 3.739551 7.862304 9.654494 4.830679 6.823000 27 C 2.824418 6.477790 8.557804 4.833367 5.586931 28 C 4.872929 8.715742 10.576146 3.508789 7.918823 29 C 4.208937 7.485428 9.581693 3.511292 6.878013 30 C 5.066115 8.551907 10.547495 2.591305 7.948118 31 C 6.461059 9.681199 11.682663 1.162248 9.264837 32 H 3.327527 4.963802 6.079063 10.931089 2.143289 33 H 2.940067 2.725271 4.166198 9.409629 2.157530 34 H 4.034946 3.299853 3.917331 11.068503 2.192962 35 H 2.782152 5.277339 7.149374 9.292562 2.821639 36 H 4.055073 5.497631 6.954234 11.043908 2.762720 37 H 3.255045 6.380698 7.965398 10.132117 3.498323 38 H 3.769599 1.929058 4.057149 9.677429 1.932008 39 H 5.258208 3.564525 4.956426 11.492170 2.703829 40 H 7.575521 6.043429 5.725213 15.040102 4.727884 41 H 7.566498 5.313060 5.835521 13.962472 4.710959 42 H 6.385531 3.225927 2.150441 12.848392 3.997225 43 H 3.356522 7.315575 8.669445 7.745195 5.823513 44 H 7.091506 2.102306 2.148093 11.856089 4.950859 45 H 4.102942 8.278267 9.914101 5.632488 7.118239 46 H 2.440834 5.731438 7.891625 5.654988 4.800066 47 H 5.840504 9.667140 11.452935 3.488472 8.900259 48 H 4.838902 7.620027 9.775830 3.493138 7.203211 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072683 0.000000 15 C 1.504156 2.897939 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834273 4.483826 17 C 3.561995 3.640716 1.396149 3.620048 4.910186 18 C 3.670694 4.427421 5.898388 4.273306 2.218158 19 C 4.437438 4.399725 2.449967 4.852046 5.820568 20 C 4.736071 4.805316 2.440510 4.677355 6.162065 21 C 4.891697 2.531991 3.598986 6.106006 5.423366 22 C 3.911301 4.563766 6.183125 4.754478 2.436720 23 C 5.067112 5.086686 2.796763 5.183710 6.521458 24 C 4.933953 5.543777 7.032001 5.322553 3.580381 25 C 5.633453 3.472783 4.210945 6.556561 6.140368 26 C 6.164377 6.685264 8.328177 6.595621 4.727017 27 C 5.209634 5.785408 7.039591 5.365028 4.114398 28 C 7.353956 7.809139 9.428934 7.668567 5.973147 29 C 6.571070 7.051384 8.307936 6.635078 5.499451 30 C 7.534305 7.974380 9.425688 7.691121 6.301630 31 C 8.908446 9.295396 10.723872 8.996546 7.712264 32 H 1.094813 2.819712 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573196 34 H 2.759438 1.090117 2.832221 4.230136 3.107022 35 H 2.161937 4.171018 3.544621 1.090888 2.736751 36 H 2.170837 4.236392 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771431 3.741286 39 H 3.746714 3.873323 2.128294 3.621137 4.934115 40 H 5.150160 5.083099 3.426088 5.633019 6.461775 41 H 5.619022 5.714860 3.426162 5.380438 7.020255 42 H 5.078941 2.872484 3.903495 6.380754 5.604764 43 H 4.946233 5.441167 7.184537 5.796172 3.496981 44 H 6.482102 4.455649 5.010258 7.272323 6.979278 45 H 6.352388 6.867387 8.598831 6.902598 4.858215 46 H 4.552317 5.179672 6.189237 4.603418 3.702328 47 H 8.295290 8.715236 10.415140 8.644090 6.871676 48 H 7.033787 7.480698 8.555462 6.964791 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631930 6.808522 0.000000 19 C 1.384411 2.782277 7.990678 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720212 4.288944 6.806576 4.478967 4.968634 22 C 6.648112 7.285489 1.372740 7.999755 8.550140 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903843 7.786317 1.469629 9.254922 9.154903 25 C 4.861511 4.328645 7.237758 5.529098 5.053332 26 C 9.117623 9.145216 2.510049 10.482710 10.510229 27 C 8.097929 7.561348 2.478921 9.399763 8.933403 28 C 10.310576 10.136679 3.778514 11.668281 11.514810 29 C 9.417342 8.728037 3.758380 10.702012 10.089642 30 C 10.450998 9.955826 4.270742 11.773998 11.330044 31 C 11.795455 11.172365 5.699779 13.103947 12.536800 32 H 2.737328 3.840785 4.307101 3.963158 4.805921 33 H 4.134279 4.488498 3.602858 5.466097 5.744433 34 H 2.891725 4.130453 4.755236 4.170797 5.125252 35 H 4.566244 3.837872 4.079912 5.586685 4.992757 36 H 3.377539 2.988431 5.339508 4.157664 3.834863 37 H 4.549276 4.619434 4.296252 5.509132 5.565851 38 H 4.019689 2.911168 4.912679 5.076485 4.230150 39 H 3.350049 1.084237 6.598169 3.866425 2.150024 40 H 2.152632 3.865596 8.642467 1.083369 3.409816 41 H 3.841040 2.165656 8.912947 3.399102 1.084079 42 H 3.644263 4.777218 7.078308 4.330002 5.335719 43 H 7.566087 8.324834 2.218450 8.906874 9.576064 44 H 5.749548 4.879498 7.945267 6.311820 5.509605 45 H 9.243672 9.539397 2.743479 10.610966 10.878278 46 H 7.330844 6.597820 2.663345 8.588043 7.958782 47 H 11.244281 11.168491 4.655468 12.610668 12.545275 48 H 9.755273 8.808441 4.626447 10.985246 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029953 8.838849 0.000000 24 C 7.794563 2.538646 9.791055 0.000000 25 C 2.086570 7.652995 5.590013 7.924507 0.000000 26 C 8.852632 3.030026 11.093489 1.402127 9.055845 27 C 7.936103 3.772589 9.744820 1.401826 7.709510 28 C 9.884007 4.412454 12.195321 2.423650 9.872919 29 C 9.069396 4.954927 10.977513 2.423792 8.649536 30 C 9.987185 5.218169 12.148555 2.801346 9.692542 31 C 11.210980 6.623675 13.417958 4.230403 10.765374 32 H 4.929352 4.213960 4.830001 5.685373 6.023658 33 H 3.208296 3.810970 6.127739 4.619778 3.868348 34 H 2.646650 4.575541 5.115138 6.014880 4.133099 35 H 6.382240 4.856905 5.738611 4.878535 6.504966 36 H 6.127426 5.779513 4.325398 6.384897 6.556326 37 H 6.989400 4.637626 5.936473 5.353080 7.577071 38 H 3.679609 5.651642 5.129466 5.596213 3.147046 39 H 4.684170 7.266557 3.374083 7.406544 4.284260 40 H 4.983919 8.500552 2.161516 9.970630 6.271231 41 H 5.760222 9.423683 2.143443 9.829090 5.527617 42 H 1.081255 6.924636 5.119655 8.182895 3.146343 43 H 7.595602 1.080581 9.809718 2.947932 8.457566 44 H 3.131922 8.474918 6.178969 8.491085 1.081304 45 H 9.020311 2.734645 11.339594 2.163449 9.450580 46 H 7.315703 4.032622 8.835659 2.144818 6.982057 47 H 10.746637 5.075064 13.187782 3.407519 10.795559 48 H 9.384325 5.896530 11.128791 3.407726 8.735454 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718732 2.451874 2.452961 1.429058 32 H 6.806537 6.133303 8.072623 7.511671 8.386583 33 H 5.709772 4.911619 6.804979 6.148408 6.999023 34 H 7.048175 6.464197 8.264044 7.770591 8.588537 35 H 6.211564 4.667509 7.149910 5.852150 7.001050 36 H 7.676295 6.349124 8.732414 7.586798 8.698689 37 H 6.506701 5.546863 7.603065 6.796063 7.734565 38 H 6.924809 5.236924 7.774030 6.310420 7.511418 39 H 8.794839 7.002200 9.678295 8.076356 9.363718 40 H 11.139586 10.224123 12.374205 11.553813 12.569809 41 H 11.209319 9.477706 12.141175 10.556060 11.849044 42 H 9.172749 8.486736 10.285305 9.676659 10.519831 43 H 2.924132 4.318469 4.259328 5.319257 5.300020 44 H 9.621310 8.125566 10.326267 8.943145 10.019368 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314927 3.267283 0.000000 34 H 9.949125 2.606436 1.780764 0.000000 35 H 8.242544 3.058884 4.237523 4.730087 0.000000 36 H 9.976714 2.501384 4.709219 4.529976 1.776824 37 H 9.043343 2.479275 4.850795 4.872646 1.774743 38 H 8.676887 4.031684 2.579977 3.457966 3.467101 39 H 10.511519 4.295911 4.523059 4.587544 3.519179 40 H 13.926528 4.492677 6.144101 4.649959 6.461700 41 H 12.992835 5.783571 6.598872 6.127115 5.550919 42 H 11.790387 4.886859 3.595794 2.547120 6.814280 43 H 6.634990 5.148145 4.651360 5.356388 5.914039 44 H 10.994558 6.956055 4.761086 5.185180 7.101981 45 H 4.581163 6.839939 5.913868 7.067255 6.678385 46 H 4.599323 5.561070 4.424094 5.957871 3.807773 47 H 2.672071 8.952576 7.694233 9.104400 8.170295 48 H 2.674057 8.040045 6.640396 8.296690 6.068986 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972039 4.807060 0.000000 39 H 3.126650 4.676647 2.427348 0.000000 40 H 4.968816 6.162077 6.053183 4.949699 0.000000 41 H 4.497179 6.266445 4.782463 2.502806 4.297324 42 H 6.391000 7.161931 4.508360 5.347394 4.613561 43 H 6.816737 5.600453 6.645067 8.327405 9.339364 44 H 7.239612 8.323977 3.672053 4.670914 7.088250 45 H 7.989400 6.720086 7.451803 9.301070 11.178763 46 H 5.514414 4.931913 4.326800 5.982572 9.464917 47 H 9.719781 8.518032 8.804428 10.736521 13.278715 48 H 7.830827 7.208456 6.398017 8.050648 11.895048 41 42 43 44 45 41 H 0.000000 42 H 6.216464 0.000000 43 H 10.468833 7.588598 0.000000 44 H 5.794831 4.163030 9.281440 0.000000 45 H 11.648700 9.217486 2.264305 10.098735 0.000000 46 H 8.457016 7.930574 4.785623 7.373455 4.294283 47 H 13.193124 11.100817 4.711443 11.255840 2.455788 48 H 10.499106 10.081630 6.340760 8.909155 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757879 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6976051115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000001388 -0.000001062 2 9 0.000000162 -0.000001147 -0.000000367 3 9 0.000000016 0.000000363 -0.000000081 4 8 -0.000000152 0.000000607 0.000000151 5 7 -0.000000217 -0.000000661 0.000001333 6 7 0.000000189 -0.000000007 -0.000000667 7 7 -0.000000037 0.000000177 0.000001570 8 7 -0.000000089 -0.000000501 0.000002289 9 7 -0.000000098 0.000001420 0.000000039 10 6 0.000000102 -0.000000072 0.000000092 11 6 0.000000030 -0.000000079 -0.000000685 12 6 -0.000000012 -0.000000569 0.000000530 13 6 -0.000000005 0.000000123 -0.000000177 14 6 0.000000145 0.000000359 -0.000001343 15 6 0.000000106 -0.000000551 -0.000000553 16 6 -0.000000085 -0.000000572 -0.000000011 17 6 -0.000000086 0.000000750 0.000000125 18 6 -0.000000067 -0.000000477 -0.000000729 19 6 0.000000199 -0.000000391 -0.000000144 20 6 -0.000000196 0.000000830 0.000000148 21 6 0.000000037 -0.000000978 0.000001728 22 6 0.000000299 -0.000001155 -0.000000696 23 6 -0.000000019 0.000000318 -0.000000293 24 6 0.000000135 -0.000000034 -0.000000483 25 6 -0.000000459 0.000000028 0.000002245 26 6 0.000000191 -0.000000415 -0.000000577 27 6 -0.000000049 0.000000729 -0.000000331 28 6 0.000000051 -0.000000036 -0.000000414 29 6 -0.000000009 0.000001045 -0.000000046 30 6 0.000000006 0.000000739 -0.000000306 31 6 -0.000000368 0.000001001 0.000000086 32 1 0.000000182 -0.000000642 -0.000000973 33 1 -0.000000013 -0.000000628 0.000000659 34 1 0.000000075 -0.000001220 0.000000364 35 1 0.000000012 0.000000922 -0.000001070 36 1 0.000000067 0.000000652 -0.000001285 37 1 0.000000137 0.000000335 -0.000001800 38 1 -0.000000115 0.000000660 0.000000815 39 1 -0.000000130 0.000001194 0.000000264 40 1 0.000000111 -0.000000879 -0.000000377 41 1 -0.000000174 0.000001388 0.000000186 42 1 -0.000000011 -0.000001419 0.000001464 43 1 0.000000284 -0.000001544 -0.000000856 44 1 -0.000000292 0.000000430 0.000002627 45 1 0.000000167 -0.000000961 -0.000000783 46 1 -0.000000078 0.000000933 -0.000000167 47 1 0.000000069 -0.000000291 -0.000000532 48 1 -0.000000198 0.000001611 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002627 RMS 0.000000731 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 0.000000039 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -2.09D-11 DEPred=-9.95D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.69612708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 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2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 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-0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.792929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721290 2.571813 2 9 0 -3.563298 -1.081498 1.750265 3 9 0 -7.003160 -1.086595 -1.416429 4 8 0 -0.861111 0.262987 -1.266436 5 7 0 -2.108767 2.032585 0.713248 6 7 0 1.543373 -1.030790 0.240098 7 7 0 -1.804655 2.730420 -0.400559 8 7 0 -3.487919 3.731884 0.714484 9 7 0 8.626423 0.976675 -1.667255 10 6 0 -1.548771 -0.219173 -0.143092 11 6 0 -0.888395 -1.573956 0.260455 12 6 0 -1.411862 0.799734 1.011126 13 6 0 -3.027574 -0.455760 -0.472381 14 6 0 -0.801931 -2.522884 -0.935998 15 6 0 0.473203 -1.397064 0.874659 16 6 0 -3.961895 -0.872434 0.475516 17 6 0 -3.506033 -0.265239 -1.770075 18 6 0 2.642911 -0.977259 1.065330 19 6 0 -5.298929 -1.091075 0.190686 20 6 0 -4.839370 -0.472339 -2.107377 21 6 0 -3.115065 2.640421 1.360340 22 6 0 2.394470 -1.319096 2.371409 23 6 0 -5.715852 -0.882077 -1.115266 24 6 0 3.936037 -0.568145 0.499415 25 6 0 -2.661411 3.737618 -0.355507 26 6 0 5.118838 -0.609070 1.251257 27 6 0 3.995093 -0.122685 -0.828438 28 6 0 6.325085 -0.212471 0.699467 29 6 0 5.196969 0.275538 -1.390827 30 6 0 6.371522 0.234081 -0.628586 31 6 0 7.614806 0.643535 -1.201995 32 1 0 -1.536550 -2.017197 1.023375 33 1 0 -0.351202 1.024835 1.150434 34 1 0 -1.821686 0.405575 1.941201 35 1 0 -0.139629 -2.106793 -1.696433 36 1 0 -1.790449 -2.680104 -1.375170 37 1 0 -0.406737 -3.491429 -0.618866 38 1 0 -1.041919 1.220465 -1.327658 39 1 0 -2.795751 0.047109 -2.527379 40 1 0 -5.987952 -1.412713 0.962362 41 1 0 -5.199595 -0.321589 -3.118683 42 1 0 -3.531482 2.262211 2.283739 43 1 0 3.077075 -1.351431 3.208463 44 1 0 -2.680722 4.500095 -1.121976 45 1 0 5.103974 -0.961221 2.277594 46 1 0 3.079642 -0.093530 -1.408876 47 1 0 7.235622 -0.248699 1.288005 48 1 0 5.233698 0.620656 -2.418705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608815 4.267310 6.290360 0.000000 5 N 5.067122 3.590067 6.182224 2.933815 0.000000 6 N 2.560281 5.325529 8.705770 3.118501 4.790226 7 N 5.927973 4.716946 6.528862 2.779972 1.349082 8 N 7.147269 4.924141 6.333675 4.780942 2.188533 9 N 9.349038 12.825943 15.767176 9.522779 11.046540 10 C 3.857087 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359230 2.388828 3.834250 12 C 3.665065 2.951954 6.380742 2.403896 1.447180 13 C 5.008229 2.370380 4.134545 2.416750 2.905475 14 C 3.915693 4.113241 6.383493 2.806024 5.017981 15 C 1.748711 4.142415 7.825693 3.020008 4.295942 16 C 5.219829 1.351878 3.588121 3.733422 3.453945 17 C 6.246788 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244760 9.960811 4.387883 5.635740 19 C 6.524274 2.333409 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132122 4.656905 21 C 5.947538 3.769036 6.059569 4.199101 1.341949 22 C 1.711967 5.994770 10.134950 5.131833 5.853410 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620248 11.117791 5.178961 6.584009 25 C 7.067934 5.335875 6.576426 4.017951 2.086814 26 C 4.704570 8.709286 12.421248 6.546682 7.714017 27 C 4.969549 8.043525 11.056058 4.891145 6.654253 28 C 6.078417 9.981958 13.523432 7.465404 8.727561 29 C 6.287438 9.404800 12.275960 6.059370 7.803084 30 C 6.763992 10.300015 13.462800 7.260762 8.772139 31 C 8.189152 11.689378 14.721557 8.484700 10.007271 32 H 2.771177 2.347682 6.058258 3.301317 4.101750 33 H 3.279904 3.887672 7.436092 2.584895 2.072613 34 H 3.390638 2.298054 6.352001 3.351414 2.058506 35 H 4.375470 4.965125 6.944585 2.514218 5.178660 36 H 4.786855 3.932795 5.450993 3.088248 5.164519 37 H 3.825524 4.624330 7.066267 3.836854 5.931793 38 H 5.200389 4.596737 6.392714 0.976322 2.441925 39 H 6.453558 4.490113 4.496863 2.319356 3.862088 40 H 6.927114 2.570883 2.606847 5.836095 5.194248 41 H 8.345642 5.192454 2.595332 4.753418 5.457018 42 H 5.849652 3.386147 6.079333 4.871501 2.131500 43 H 2.447903 6.803952 11.093733 6.175790 6.676123 44 H 8.004271 6.338998 7.069744 4.613561 3.127905 45 H 4.436944 8.684131 12.658760 7.045642 7.964526 46 H 4.894649 7.421920 10.131590 3.959411 5.995279 47 H 6.780631 10.840845 14.517539 8.505533 9.635985 48 H 7.110597 9.882549 12.395965 6.213079 8.106446 6 7 8 9 10 6 N 0.000000 7 N 5.076065 0.000000 8 N 6.944207 2.253803 0.000000 9 N 7.605097 10.653053 12.649946 0.000000 10 C 3.219769 2.971846 4.484037 10.357977 0.000000 11 C 2.491775 4.450183 5.925842 10.037606 1.560251 12 C 3.560719 2.423776 3.604929 10.390967 1.545683 13 C 4.661743 3.413566 4.376863 11.802340 1.533383 14 C 3.018278 5.374882 7.004338 10.083427 2.548245 15 C 1.296953 4.883742 6.482457 8.864026 2.551788 16 C 5.512575 4.289726 4.634814 12.902574 2.575382 17 C 5.488476 3.707322 4.706417 12.196287 2.545599 18 C 1.375811 5.972986 7.738617 6.862019 4.427773 19 C 6.842746 5.211847 5.178325 14.200104 3.864622 20 C 6.823630 4.730792 5.240688 13.550680 3.840645 21 C 6.036040 2.196824 1.321908 12.239155 3.590385 22 C 2.313000 6.458718 7.928448 7.772941 4.804341 23 C 7.386168 5.372001 5.440616 14.472750 4.330026 24 C 2.450739 6.681768 8.582052 5.392648 5.533327 25 C 6.385348 1.323068 1.352047 11.694387 4.115737 26 C 3.739550 7.862280 9.654443 4.830678 6.822993 27 C 2.824421 6.477682 8.557673 4.833366 5.586898 28 C 4.872928 8.715695 10.576068 3.508789 7.918810 29 C 4.208939 7.485307 9.581541 3.511291 6.877978 30 C 5.066115 8.551817 10.547371 2.591305 7.948093 31 C 6.461059 9.681097 11.682520 1.162248 9.264808 32 H 3.327529 4.963803 6.079078 10.931092 2.143288 33 H 2.940021 2.725275 4.166192 9.409540 2.157531 34 H 4.034913 3.299853 3.917332 11.068428 2.192960 35 H 2.782163 5.277332 7.149386 9.292593 2.821641 36 H 4.055083 5.497622 6.954254 11.043938 2.762717 37 H 3.255073 6.380693 7.965410 10.132180 3.498323 38 H 3.769581 1.929052 4.057152 9.677375 1.932008 39 H 5.258212 3.564519 4.956444 11.492170 2.703829 40 H 7.575512 6.043432 5.725250 15.040080 4.727885 41 H 7.566505 5.313056 5.835550 13.962482 4.710960 42 H 6.385490 3.225927 2.150441 12.848254 3.997239 43 H 3.356522 7.315589 8.669439 7.745190 5.823520 44 H 7.091468 2.102305 2.148093 11.855941 4.950861 45 H 4.102938 8.278277 9.914089 5.632488 7.118242 46 H 2.440839 5.731297 7.891471 5.654987 4.800021 47 H 5.840503 9.667110 11.452873 3.488471 8.900251 48 H 4.838905 7.619871 9.775644 3.493137 7.203167 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834284 4.483821 17 C 3.561997 3.640715 1.396149 3.620057 4.910190 18 C 3.670694 4.427395 5.898382 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852060 5.820563 20 C 4.736074 4.805314 2.440510 4.677369 6.162068 21 C 4.891705 2.531991 3.599008 6.106020 5.423360 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086684 2.796763 5.183725 6.521457 24 C 4.933954 5.543732 7.031991 5.322570 3.580382 25 C 5.633455 3.472783 4.210957 6.556564 6.140364 26 C 6.164376 6.685240 8.328172 6.595625 4.727016 27 C 5.209638 5.785327 7.039571 5.365068 4.114400 28 C 7.353956 7.809100 9.428926 7.668579 5.973146 29 C 6.571073 7.051298 8.307914 6.635121 5.499453 30 C 7.534306 7.974314 9.425671 7.691149 6.301630 31 C 8.908447 9.295323 10.723853 8.996578 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573187 34 H 2.759436 1.090117 2.832215 4.230136 3.107014 35 H 2.161937 4.171013 3.544635 1.090888 2.736748 36 H 2.170837 4.236392 2.700595 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771426 3.741290 39 H 3.746715 3.873321 2.128294 3.621143 4.934122 40 H 5.150161 5.083099 3.426089 5.633033 6.461769 41 H 5.619025 5.714858 3.426162 5.380452 7.020261 42 H 5.078953 2.872485 3.903522 6.380775 5.604757 43 H 4.946233 5.441172 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010268 7.272323 6.979275 45 H 6.352383 6.867388 8.598833 6.902585 4.858212 46 H 4.552323 5.179570 6.189210 4.603475 3.702331 47 H 8.295289 8.715208 10.415135 8.644095 6.871675 48 H 7.033792 7.480594 8.555435 6.964846 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631917 6.808525 0.000000 19 C 1.384410 2.782277 7.990668 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720240 4.288965 6.806535 4.478998 4.968658 22 C 6.648104 7.285495 1.372740 7.999746 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903828 7.786318 1.469629 9.254910 9.154906 25 C 4.861527 4.328656 7.237726 5.529115 5.053345 26 C 9.117611 9.145221 2.510049 10.482700 10.510234 27 C 8.097905 7.561342 2.478922 9.399746 8.933402 28 C 10.310561 10.136681 3.778513 11.668269 11.514815 29 C 9.417317 8.728030 3.758380 10.701994 10.089641 30 C 10.450977 9.955823 4.270742 11.773982 11.330046 31 C 11.795431 11.172361 5.699778 13.103930 12.536801 32 H 2.737322 3.840780 4.307101 3.963152 4.805915 33 H 4.134277 4.488499 3.602823 5.466095 5.744433 34 H 2.891718 4.130447 4.755209 4.170789 5.125245 35 H 4.566259 3.837893 4.079915 5.586705 4.992783 36 H 3.377556 2.988437 5.339514 4.157686 3.834876 37 H 4.549280 4.619440 4.296269 5.509139 5.565861 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642454 1.083369 3.409815 41 H 3.841041 2.165656 8.912955 3.399102 1.084079 42 H 3.644300 4.777244 7.078263 4.330042 5.335750 43 H 7.566078 8.324841 2.218450 8.906863 9.576067 44 H 5.749562 4.879507 7.945237 6.311836 5.509618 45 H 9.243665 9.539405 2.743478 10.610958 10.878284 46 H 7.330816 6.597808 2.663345 8.588024 7.958779 47 H 11.244269 11.168496 4.655468 12.610658 12.545281 48 H 9.755243 8.808430 4.626447 10.985225 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029981 8.838846 0.000000 24 C 7.794493 2.538645 9.791052 0.000000 25 C 2.086570 7.652997 5.590030 7.924443 0.000000 26 C 8.852584 3.030026 11.093487 1.402127 9.055808 27 C 7.935984 3.772587 9.744813 1.401826 7.709386 28 C 9.883935 4.412453 12.195318 2.423649 9.872856 29 C 9.069261 4.954924 10.977506 2.423791 8.649394 30 C 9.987072 5.218167 12.148549 2.801345 9.692431 31 C 11.210853 6.623672 13.417952 4.230402 10.765246 32 H 4.929367 4.213959 4.829994 5.685375 6.023664 33 H 3.208288 3.810972 6.127738 4.619722 3.868348 34 H 2.646651 4.575537 5.115130 6.014836 4.133100 35 H 6.382250 4.856898 5.738636 4.878548 6.504968 36 H 6.127447 5.779510 4.325418 6.384910 6.556329 37 H 6.989412 4.637622 5.936483 5.353114 7.577074 38 H 3.679611 5.651657 5.129468 5.596192 3.147045 39 H 4.684185 7.266569 3.374083 7.406550 4.284266 40 H 4.983951 8.500539 2.161516 9.970615 6.271250 41 H 5.760244 9.423690 2.143443 9.829099 5.527629 42 H 1.081255 6.924619 5.119692 8.182822 3.146343 43 H 7.595593 1.080581 9.809714 2.947931 8.457572 44 H 3.131922 8.474922 6.178984 8.491023 1.081304 45 H 9.020298 2.734646 11.339593 2.163448 9.450582 46 H 7.315561 4.032620 8.835651 2.144818 6.981903 47 H 10.746579 5.075064 13.187781 3.407519 10.795514 48 H 9.384161 5.896528 11.128782 3.407726 8.735272 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429058 32 H 6.806536 6.133307 8.072624 7.511676 8.386586 33 H 5.709741 4.911518 6.804932 6.148305 6.998944 34 H 7.048149 6.464123 8.264004 7.770511 8.588473 35 H 6.211563 4.667550 7.149917 5.852193 7.001076 36 H 7.676297 6.349158 8.732424 7.586835 8.698714 37 H 6.506714 5.546933 7.603091 6.796138 7.734618 38 H 6.924805 5.236865 7.774014 6.310356 7.511375 39 H 8.794849 7.002199 9.678304 8.076354 9.363721 40 H 11.139572 10.224104 12.374189 11.553793 12.569790 41 H 11.209329 9.477714 12.141187 10.556068 11.849054 42 H 9.172694 8.486619 10.285227 9.676527 10.519717 43 H 2.924133 4.318466 4.259326 5.319253 5.300016 44 H 9.621275 8.125439 10.326204 8.942996 10.019253 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314841 3.267286 0.000000 34 H 9.949054 2.606441 1.780764 0.000000 35 H 8.242574 3.058884 4.237512 4.730084 0.000000 36 H 9.976742 2.501386 4.709213 4.529979 1.776824 37 H 9.043402 2.479272 4.850789 4.872645 1.774744 38 H 8.676838 4.031684 2.579980 3.457965 3.467098 39 H 10.511520 4.295905 4.523060 4.587538 3.519197 40 H 13.926507 4.492672 6.144100 4.649953 6.461719 41 H 12.992845 5.783565 6.598873 6.127108 5.550946 42 H 11.790258 4.886881 3.595784 2.547122 6.814296 43 H 6.634985 5.148144 4.651366 5.356388 5.914031 44 H 10.994424 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913869 7.067253 6.678368 46 H 4.599323 5.561076 4.423969 5.957780 3.807837 47 H 2.672070 8.952576 7.694200 9.104372 8.170295 48 H 2.674057 8.040052 6.640273 8.296595 6.069044 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972027 4.807056 0.000000 39 H 3.126645 4.676651 2.427349 0.000000 40 H 4.968839 6.162085 6.053186 4.949699 0.000000 41 H 4.497189 6.266455 4.782465 2.502807 4.297323 42 H 6.391032 7.161949 4.508364 5.347414 4.613604 43 H 6.816734 5.600446 6.645085 8.327418 9.339349 44 H 7.239611 8.323977 3.672051 4.670918 7.088268 45 H 7.989387 6.720072 7.451818 9.301083 11.178752 46 H 5.514462 4.932006 4.326713 5.982564 9.464897 47 H 9.719784 8.518047 8.804421 10.736532 13.278700 48 H 7.830876 7.208549 6.397931 8.050641 11.895025 41 42 43 44 45 41 H 0.000000 42 H 6.216492 0.000000 43 H 10.468840 7.588580 0.000000 44 H 5.794842 4.163030 9.281449 0.000000 45 H 11.648710 9.217464 2.264310 10.098740 0.000000 46 H 8.457021 7.930441 4.785618 7.373297 4.294283 47 H 13.193136 11.100752 4.711443 11.255796 2.455789 48 H 10.499114 10.081472 6.340755 8.908962 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757867 0.0627448 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984617476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2345 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 723. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000001374 -0.000000775 2 9 0.000000180 -0.000001196 -0.000000173 3 9 -0.000000049 0.000000362 -0.000000164 4 8 -0.000000063 0.000000657 0.000000348 5 7 -0.000000004 -0.000000289 0.000001263 6 7 -0.000000066 -0.000000176 -0.000000505 7 7 -0.000000355 0.000000050 0.000001628 8 7 -0.000000368 -0.000000797 0.000002335 9 7 -0.000000240 0.000001335 0.000000114 10 6 -0.000000066 0.000000034 -0.000000033 11 6 0.000000211 -0.000000358 -0.000000846 12 6 0.000000079 -0.000000748 0.000000603 13 6 0.000000036 0.000000047 0.000000115 14 6 0.000000017 0.000000582 -0.000001209 15 6 0.000000164 -0.000000228 -0.000000936 16 6 0.000000209 -0.000000391 -0.000000472 17 6 -0.000000114 0.000000766 0.000000101 18 6 0.000000284 -0.000000355 -0.000000614 19 6 -0.000000148 -0.000000444 -0.000000364 20 6 -0.000000007 0.000000878 0.000000035 21 6 -0.000000203 -0.000000822 0.000001622 22 6 0.000000117 -0.000001139 -0.000000877 23 6 -0.000000008 0.000000215 0.000000149 24 6 -0.000000014 -0.000000075 -0.000000521 25 6 0.000000155 0.000000016 0.000002237 26 6 -0.000000017 -0.000000361 -0.000000597 27 6 -0.000000052 0.000000581 -0.000000118 28 6 0.000000057 0.000000002 -0.000000493 29 6 -0.000000184 0.000001045 -0.000000160 30 6 -0.000000124 0.000000654 -0.000000081 31 6 0.000000169 0.000001185 -0.000000196 32 1 0.000000160 -0.000000690 -0.000000915 33 1 0.000000015 -0.000000676 0.000000599 34 1 0.000000098 -0.000001101 0.000000386 35 1 0.000000002 0.000000876 -0.000001079 36 1 0.000000066 0.000000616 -0.000001317 37 1 0.000000184 0.000000260 -0.000001845 38 1 -0.000000182 0.000000652 0.000000744 39 1 -0.000000188 0.000001210 0.000000227 40 1 0.000000169 -0.000000866 -0.000000347 41 1 -0.000000160 0.000001388 0.000000190 42 1 0.000000018 -0.000001477 0.000001495 43 1 0.000000245 -0.000001612 -0.000000862 44 1 -0.000000382 0.000000487 0.000002669 45 1 0.000000208 -0.000000952 -0.000000752 46 1 -0.000000087 0.000000934 -0.000000195 47 1 0.000000105 -0.000000296 -0.000000491 48 1 -0.000000161 0.000001591 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000051 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 3.18D-12 DEPred=-1.79D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.41801796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41777 0.58223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -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 0.000164 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.343635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721248 2.571822 2 9 0 -3.563305 -1.081509 1.750256 3 9 0 -7.003145 -1.086614 -1.416463 4 8 0 -0.861108 0.263017 -1.266417 5 7 0 -2.108794 2.032588 0.713273 6 7 0 1.543381 -1.030780 0.240099 7 7 0 -1.804680 2.730437 -0.400524 8 7 0 -3.487975 3.731862 0.714506 9 7 0 8.626446 0.976602 -1.667285 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573939 0.260458 12 6 0 -1.411878 0.799742 1.011145 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801919 -2.522861 -0.936000 15 6 0 0.473209 -1.397042 0.874663 16 6 0 -3.961895 -0.872441 0.475505 17 6 0 -3.506023 -0.265227 -1.770079 18 6 0 2.642918 -0.977242 1.065332 19 6 0 -5.298926 -1.091091 0.190665 20 6 0 -4.839356 -0.472336 -2.107390 21 6 0 -3.115111 2.640400 1.360356 22 6 0 2.394473 -1.319061 2.371414 23 6 0 -5.715841 -0.882088 -1.115288 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661452 3.737621 -0.355474 26 6 0 5.118844 -0.609048 1.251259 27 6 0 3.995109 -0.122723 -0.828455 28 6 0 6.325094 -0.212468 0.699463 29 6 0 5.196988 0.275481 -1.390850 30 6 0 6.371538 0.234044 -0.628603 31 6 0 7.614825 0.643478 -1.202019 32 1 0 -1.536541 -2.017188 1.023376 33 1 0 -0.351221 1.024853 1.150458 34 1 0 -1.821702 0.405573 1.941216 35 1 0 -0.139623 -2.106761 -1.696434 36 1 0 -1.790437 -2.680087 -1.375170 37 1 0 -0.406717 -3.491404 -0.618873 38 1 0 -1.041925 1.220494 -1.327633 39 1 0 -2.795738 0.047131 -2.527375 40 1 0 -5.987951 -1.412739 0.962335 41 1 0 -5.199575 -0.321582 -3.118698 42 1 0 -3.531535 2.262174 2.283746 43 1 0 3.077078 -1.351390 3.208470 44 1 0 -2.680766 4.500106 -1.121936 45 1 0 5.103975 -0.961168 2.277607 46 1 0 3.079661 -0.093584 -1.408898 47 1 0 7.235629 -0.248680 1.288007 48 1 0 5.233723 0.620569 -2.418738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608800 4.267310 6.290360 0.000000 5 N 5.067104 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705769 3.118504 4.790251 7 N 5.927952 4.716943 6.528863 2.779975 1.349082 8 N 7.147252 4.924124 6.333653 4.780939 2.188533 9 N 9.349039 12.825967 15.767177 9.522793 11.046607 10 C 3.857077 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387880 5.635760 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947523 3.769020 6.059551 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131822 5.853410 23 C 7.483952 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620265 11.117792 5.178964 6.584044 25 C 7.067914 5.335865 6.576416 4.017951 2.086813 26 C 4.704571 8.709301 12.421249 6.546680 7.714040 27 C 4.969550 8.043547 11.056059 4.891161 6.654316 28 C 6.078417 9.981976 13.523433 7.465405 8.727596 29 C 6.287439 9.404824 12.275960 6.059387 7.803154 30 C 6.763993 10.300037 13.462801 7.260772 8.772196 31 C 8.189153 11.689402 14.721558 8.484713 10.007334 32 H 2.771179 2.347685 6.058263 3.301317 4.101746 33 H 3.279883 3.887673 7.436093 2.584892 2.072613 34 H 3.390622 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965120 6.944568 2.514220 5.178661 36 H 4.786862 3.932785 5.450980 3.088258 5.164518 37 H 3.825541 4.624329 7.066260 3.836856 5.931793 38 H 5.200372 4.596736 6.392713 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849639 3.386124 6.079309 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175778 6.676120 44 H 8.004252 6.338989 7.069734 4.613562 3.127904 45 H 4.436945 8.684142 12.658762 7.045634 7.964531 46 H 4.894650 7.421944 10.131592 3.959435 5.995355 47 H 6.780631 10.840861 14.517540 8.505532 9.636013 48 H 7.110597 9.882574 12.395965 6.213103 8.106531 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653122 12.650043 0.000000 10 C 3.219778 2.971847 4.484030 10.357997 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391016 1.545683 13 C 4.661747 3.413566 4.376848 11.802353 1.533383 14 C 3.018269 5.374886 7.004329 10.083406 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512581 4.289724 4.634795 12.902590 2.575382 17 C 5.488476 3.707324 4.706401 12.196291 2.545599 18 C 1.375811 5.973001 7.738643 6.862019 4.427778 19 C 6.842751 5.211845 5.178304 14.200116 3.864622 20 C 6.823628 4.730793 5.240669 13.550680 3.840644 21 C 6.036066 2.196824 1.321908 12.239240 3.590379 22 C 2.313000 6.458713 7.928454 7.772943 4.804338 23 C 7.386168 5.372002 5.440594 14.472754 4.330026 24 C 2.450739 6.681801 8.582099 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694473 4.115734 26 C 3.739550 7.862298 9.654478 4.830679 6.822998 27 C 2.824419 6.477746 8.557751 4.833366 5.586918 28 C 4.872929 8.715727 10.576120 3.508789 7.918819 29 C 4.208938 7.485380 9.581633 3.511291 6.877999 30 C 5.066115 8.551873 10.547449 2.591305 7.948109 31 C 6.461059 9.681161 11.682610 1.162248 9.264826 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940051 2.725272 4.166196 9.409596 2.157530 34 H 4.034934 3.299853 3.917332 11.068475 2.192961 35 H 2.782156 5.277336 7.149379 9.292574 2.821639 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255055 6.380696 7.965402 10.132141 3.498323 38 H 3.769592 1.929056 4.057151 9.677408 1.932008 39 H 5.258209 3.564523 4.956433 11.492169 2.703829 40 H 7.575518 6.043430 5.725227 15.040094 4.727884 41 H 7.566500 5.313059 5.835532 13.962475 4.710960 42 H 6.385516 3.225927 2.150441 12.848340 3.997231 43 H 3.356522 7.315580 8.669443 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856033 4.950860 45 H 4.102940 8.278276 9.914103 5.632488 7.118241 46 H 2.440837 5.731378 7.891561 5.654987 4.800047 47 H 5.840503 9.667133 11.452917 3.488472 8.900258 48 H 4.838904 7.619963 9.775755 3.493138 7.203193 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427412 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543760 7.031997 5.322559 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685258 8.328176 6.595621 4.727017 27 C 5.209636 5.785376 7.039583 5.365045 4.114399 28 C 7.353955 7.809126 9.428932 7.668571 5.973146 29 C 6.571071 7.051350 8.307927 6.635096 5.499452 30 C 7.534305 7.974355 9.425681 7.691132 6.301630 31 C 8.908447 9.295369 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621139 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903505 6.380762 5.604762 43 H 4.946233 5.441170 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867392 8.598833 6.902590 4.858214 46 H 4.552320 5.179629 6.189225 4.603443 3.702330 47 H 8.295289 8.715229 10.415139 8.644090 6.871675 48 H 7.033790 7.480656 8.555451 6.964814 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288952 6.806561 4.478979 4.968643 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786317 1.469629 9.254918 9.154904 25 C 4.861518 4.328649 7.237746 5.529105 5.053337 26 C 9.117620 9.145219 2.510049 10.482707 10.510231 27 C 8.097920 7.561345 2.478921 9.399756 8.933402 28 C 10.310571 10.136680 3.778513 11.668277 11.514812 29 C 9.417332 8.728034 3.758380 10.702005 10.089641 30 C 10.450990 9.955825 4.270742 11.773993 11.330045 31 C 11.795446 11.172363 5.699779 13.103941 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805919 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130450 4.755227 4.170793 5.125249 35 H 4.566249 3.837880 4.079913 5.586693 4.992767 36 H 3.377546 2.988433 5.339510 4.157672 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777228 7.078292 4.330017 5.335731 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879502 7.945256 6.311827 5.509610 45 H 9.243671 9.539401 2.743479 10.610964 10.878281 46 H 7.330833 6.597814 2.663345 8.588035 7.958780 47 H 11.244278 11.168493 4.655468 12.610665 12.545278 48 H 9.755260 8.808436 4.626447 10.985237 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794537 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590020 7.924483 0.000000 26 C 8.852618 3.030026 11.093488 1.402127 9.055834 27 C 7.936056 3.772588 9.744817 1.401826 7.709460 28 C 9.883983 4.412454 12.195320 2.423649 9.872898 29 C 9.069343 4.954926 10.977510 2.423791 8.649479 30 C 9.987143 5.218168 12.148553 2.801346 9.692500 31 C 11.210933 6.623674 13.417956 4.230403 10.765325 32 H 4.929358 4.213960 4.829999 5.685374 6.023660 33 H 3.208293 3.810971 6.127738 4.619758 3.868348 34 H 2.646651 4.575540 5.115135 6.014864 4.133100 35 H 6.382244 4.856902 5.738620 4.878540 6.504967 36 H 6.127434 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596205 3.147045 39 H 4.684176 7.266562 3.374083 7.406546 4.284262 40 H 4.983931 8.500548 2.161516 9.970625 6.271238 41 H 5.760230 9.423686 2.143443 9.829093 5.527622 42 H 1.081255 6.924631 5.119669 8.182868 3.146343 43 H 7.595599 1.080581 9.809717 2.947932 8.457568 44 H 3.131922 8.474919 6.178975 8.491062 1.081304 45 H 9.020312 2.734646 11.339595 2.163448 9.450587 46 H 7.315644 4.032621 8.835655 2.144818 6.981992 47 H 10.746620 5.075064 13.187782 3.407519 10.795547 48 H 9.384258 5.896529 11.128787 3.407726 8.735379 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709763 4.911579 6.804964 6.148368 6.998994 34 H 7.048168 6.464168 8.264031 7.770560 8.588514 35 H 6.211562 4.667526 7.149911 5.852168 7.001060 36 H 7.676295 6.349138 8.732417 7.586814 8.698699 37 H 6.506704 5.546892 7.603073 6.796093 7.734585 38 H 6.924809 5.236899 7.774025 6.310394 7.511401 39 H 8.794843 7.002199 9.678299 8.076355 9.363719 40 H 11.139582 10.224116 12.374200 11.553805 12.569802 41 H 11.209323 9.477709 12.141180 10.556062 11.849048 42 H 9.172732 8.486690 10.285279 9.676607 10.519788 43 H 2.924133 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125514 10.326246 8.943085 10.019324 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314895 3.267284 0.000000 34 H 9.949099 2.606438 1.780764 0.000000 35 H 8.242556 3.058884 4.237519 4.730085 0.000000 36 H 9.976725 2.501384 4.709217 4.529977 1.776824 37 H 9.043365 2.479274 4.850793 4.872645 1.774743 38 H 8.676868 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295909 4.523059 4.587542 3.519185 40 H 13.926520 4.492676 6.144100 4.649956 6.461707 41 H 12.992838 5.783569 6.598872 6.127112 5.550929 42 H 11.790339 4.886868 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651362 5.356388 5.914036 44 H 10.994507 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839936 5.913874 7.067258 6.678376 46 H 4.599323 5.561073 4.424042 5.957833 3.807801 47 H 2.672071 8.952576 7.694225 9.104393 8.170293 48 H 2.674057 8.040048 6.640346 8.296652 6.069010 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807058 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162080 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508361 5.347402 4.613577 43 H 6.816736 5.600450 6.645073 8.327410 9.339359 44 H 7.239612 8.323978 3.672052 4.670916 7.088257 45 H 7.989392 6.720077 7.451811 9.301075 11.178760 46 H 5.514435 4.931953 4.326762 5.982567 9.464909 47 H 9.719780 8.518034 8.804427 10.736525 13.278711 48 H 7.830848 7.208495 6.397981 8.050644 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794836 4.163030 9.281443 0.000000 45 H 11.648704 9.217484 2.264308 10.098742 0.000000 46 H 8.457017 7.930519 4.785621 7.373388 4.294283 47 H 13.193129 11.100798 4.711443 11.255829 2.455788 48 H 10.499108 10.081566 6.340757 8.909076 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978999323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3358 2827. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2423 664. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000001299 -0.000001053 2 9 0.000000126 -0.000001136 -0.000000469 3 9 -0.000000086 0.000000356 -0.000000134 4 8 -0.000000088 0.000000613 0.000000218 5 7 -0.000000063 -0.000000654 0.000001376 6 7 0.000000050 0.000000031 -0.000000780 7 7 -0.000000167 0.000000067 0.000001634 8 7 -0.000000050 -0.000000563 0.000002214 9 7 -0.000000125 0.000001418 0.000000062 10 6 -0.000000044 -0.000000037 0.000000056 11 6 0.000000099 -0.000000169 -0.000000748 12 6 -0.000000028 -0.000000615 0.000000569 13 6 -0.000000079 0.000000055 -0.000000009 14 6 0.000000079 0.000000435 -0.000001273 15 6 -0.000000048 -0.000000587 -0.000000559 16 6 0.000000137 -0.000000507 -0.000000070 17 6 -0.000000041 0.000000745 0.000000174 18 6 0.000000187 -0.000000491 -0.000000373 19 6 0.000000169 -0.000000406 -0.000000144 20 6 -0.000000094 0.000000874 0.000000030 21 6 -0.000000045 -0.000000880 0.000001589 22 6 0.000000162 -0.000001202 -0.000000773 23 6 -0.000000042 0.000000274 -0.000000112 24 6 0.000000076 -0.000000056 -0.000000476 25 6 -0.000000442 0.000000137 0.000002310 26 6 0.000000262 -0.000000394 -0.000000543 27 6 -0.000000001 0.000000728 -0.000000381 28 6 0.000000054 0.000000026 -0.000000607 29 6 0.000000107 0.000001068 -0.000000030 30 6 0.000000036 0.000000730 -0.000000215 31 6 -0.000000418 0.000000968 0.000000084 32 1 0.000000186 -0.000000633 -0.000000972 33 1 0.000000022 -0.000000647 0.000000632 34 1 0.000000099 -0.000001163 0.000000351 35 1 0.000000030 0.000000914 -0.000001101 36 1 0.000000071 0.000000641 -0.000001296 37 1 0.000000160 0.000000301 -0.000001815 38 1 -0.000000150 0.000000673 0.000000773 39 1 -0.000000148 0.000001203 0.000000223 40 1 0.000000112 -0.000000871 -0.000000368 41 1 -0.000000183 0.000001388 0.000000164 42 1 0.000000013 -0.000001454 0.000001496 43 1 0.000000238 -0.000001569 -0.000000917 44 1 -0.000000308 0.000000418 0.000002659 45 1 0.000000164 -0.000000969 -0.000000786 46 1 -0.000000143 0.000000939 -0.000000196 47 1 0.000000026 -0.000000308 -0.000000527 48 1 -0.000000219 0.000001608 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000046 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -4.00D-11 DEPred=-2.34D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.10656928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58322 0.41678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 R36 2.61875 0.00000 -0.00000 0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 -0.00000 0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 0.00000 -0.00000 2.05068 R45 2.61805 0.00000 -0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 -0.00000 0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 0.00000 1.90502 A11 1.93251 0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 -0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 -0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 -0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 -0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 -0.00000 0.00000 -0.00000 1.94492 A26 1.90761 0.00000 -0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 0.00000 -0.00000 2.14864 A28 2.10488 0.00000 -0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 -0.00000 0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 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2.14381 -0.00000 0.00000 -0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 0.00000 -0.00000 2.21109 A57 1.92252 0.00000 -0.00000 0.00000 -0.00000 1.92252 A58 2.10813 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 -0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 0.00000 -0.00000 0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 -0.00000 0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 -0.00000 0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 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0.00000 1.06422 D62 -1.02694 0.00000 0.00000 -0.00000 0.00000 -1.02693 D63 1.93051 0.00000 0.00001 -0.00000 0.00001 1.93052 D64 -1.23582 0.00000 0.00001 -0.00000 0.00001 -1.23581 D65 -2.17802 0.00000 0.00001 0.00000 0.00001 -2.17801 D66 0.93883 0.00000 0.00001 -0.00000 0.00001 0.93884 D67 -0.10803 0.00000 0.00001 0.00000 0.00001 -0.10802 D68 3.00882 0.00000 0.00001 -0.00000 0.00001 3.00883 D69 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D71 3.13635 0.00000 -0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 -0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 -0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 -0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 -0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D83 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 -0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 -0.00000 0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00000 0.00000 -3.13456 D87 3.13829 -0.00000 -0.00000 0.00000 -0.00000 3.13829 D88 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D89 -3.03797 0.00000 0.00001 0.00000 0.00001 -3.03796 D90 0.10439 0.00000 0.00001 0.00000 0.00001 0.10440 D91 0.10926 0.00000 0.00001 0.00000 0.00001 0.10927 D92 -3.03156 0.00000 0.00001 0.00000 0.00001 -3.03155 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 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-0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.149959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721264 2.571819 2 9 0 -3.563302 -1.081502 1.750260 3 9 0 -7.003151 -1.086607 -1.416448 4 8 0 -0.861110 0.263005 -1.266425 5 7 0 -2.108784 2.032587 0.713262 6 7 0 1.543378 -1.030784 0.240099 7 7 0 -1.804671 2.730431 -0.400539 8 7 0 -3.487956 3.731869 0.714495 9 7 0 8.626437 0.976630 -1.667273 10 6 0 -1.548771 -0.219164 -0.143086 11 6 0 -0.888390 -1.573945 0.260457 12 6 0 -1.411871 0.799740 1.011137 13 6 0 -3.027572 -0.455756 -0.472382 14 6 0 -0.801923 -2.522869 -0.935999 15 6 0 0.473207 -1.397049 0.874662 16 6 0 -3.961895 -0.872437 0.475510 17 6 0 -3.506027 -0.265233 -1.770077 18 6 0 2.642915 -0.977249 1.065332 19 6 0 -5.298927 -1.091084 0.190674 20 6 0 -4.839361 -0.472339 -2.107385 21 6 0 -3.115095 2.640408 1.360348 22 6 0 2.394472 -1.319075 2.371412 23 6 0 -5.715845 -0.882084 -1.115278 24 6 0 3.936043 -0.568145 0.499413 25 6 0 -2.661438 3.737620 -0.355489 26 6 0 5.118843 -0.609062 1.251257 27 6 0 3.995102 -0.122704 -0.828447 28 6 0 6.325092 -0.212474 0.699463 29 6 0 5.196980 0.275508 -1.390840 30 6 0 6.371532 0.234058 -0.628596 31 6 0 7.614818 0.643500 -1.202009 32 1 0 -1.536544 -2.017191 1.023376 33 1 0 -0.351213 1.024847 1.150447 34 1 0 -1.821694 0.405575 1.941210 35 1 0 -0.139625 -2.106773 -1.696433 36 1 0 -1.790441 -2.680094 -1.375170 37 1 0 -0.406724 -3.491414 -0.618870 38 1 0 -1.041923 1.220482 -1.327644 39 1 0 -2.795743 0.047120 -2.527377 40 1 0 -5.987951 -1.412727 0.962347 41 1 0 -5.199582 -0.321587 -3.118692 42 1 0 -3.531516 2.262187 2.283742 43 1 0 3.077077 -1.351406 3.208468 44 1 0 -2.680752 4.500101 -1.121954 45 1 0 5.103977 -0.961197 2.277600 46 1 0 3.079653 -0.093555 -1.408886 47 1 0 7.235628 -0.248696 1.288004 48 1 0 5.233712 0.620611 -2.418722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608806 4.267310 6.290360 0.000000 5 N 5.067112 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325537 8.705770 3.118504 4.790242 7 N 5.927962 4.716943 6.528862 2.779974 1.349082 8 N 7.147260 4.924127 6.333658 4.780940 2.188533 9 N 9.349038 12.825957 15.767177 9.522788 11.046581 10 C 3.857081 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665055 2.951953 6.380743 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915698 4.113240 6.383487 2.806026 5.017981 15 C 1.748712 4.142420 7.825693 3.020005 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244768 9.960813 4.387882 5.635753 19 C 6.524276 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947530 3.769023 6.059556 4.199099 1.341949 22 C 1.711967 5.994776 10.134952 5.131827 5.853411 23 C 7.483951 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620258 11.117792 5.178964 6.584032 25 C 7.067923 5.335867 6.576418 4.017951 2.086813 26 C 4.704571 8.709296 12.421249 6.546683 7.714035 27 C 4.969549 8.043537 11.056058 4.891154 6.654289 28 C 6.078417 9.981970 13.523433 7.465406 8.727586 29 C 6.287438 9.404814 12.275960 6.059380 7.803125 30 C 6.763993 10.300028 13.462801 7.260769 8.772174 31 C 8.189153 11.689392 14.721558 8.484708 10.007310 32 H 2.771178 2.347685 6.058260 3.301317 4.101748 33 H 3.279893 3.887673 7.436092 2.584892 2.072613 34 H 3.390628 2.298055 6.352005 3.351413 2.058505 35 H 4.375476 4.965123 6.944575 2.514219 5.178660 36 H 4.786859 3.932791 5.450986 3.088254 5.164519 37 H 3.825534 4.624331 7.066263 3.836855 5.931793 38 H 5.200380 4.596736 6.392714 0.976322 2.441926 39 H 6.453554 4.490113 4.496863 2.319356 3.862090 40 H 6.927118 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849645 3.386129 6.079316 4.871497 2.131499 43 H 2.447902 6.803958 11.093735 6.175783 6.676123 44 H 8.004261 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684139 12.658762 7.045640 7.964535 46 H 4.894649 7.421933 10.131591 3.959424 5.995320 47 H 6.780631 10.840855 14.517541 8.505534 9.636006 48 H 7.110597 9.882563 12.395965 6.213093 8.106494 6 7 8 9 10 6 N 0.000000 7 N 5.076080 0.000000 8 N 6.944224 2.253803 0.000000 9 N 7.605097 10.653096 12.650008 0.000000 10 C 3.219775 2.971847 4.484032 10.357989 0.000000 11 C 2.491774 4.450184 5.925839 10.037605 1.560251 12 C 3.560732 2.423776 3.604929 10.390996 1.545683 13 C 4.661746 3.413566 4.376852 11.802348 1.533383 14 C 3.018272 5.374885 7.004332 10.083414 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512579 4.289724 4.634799 12.902584 2.575382 17 C 5.488476 3.707324 4.706406 12.196290 2.545599 18 C 1.375811 5.972997 7.738635 6.862019 4.427777 19 C 6.842749 5.211845 5.178308 14.200112 3.864622 20 C 6.823629 4.730793 5.240675 13.550680 3.840644 21 C 6.036056 2.196824 1.321908 12.239208 3.590380 22 C 2.313000 6.458716 7.928454 7.772942 4.804339 23 C 7.386168 5.372001 5.440600 14.472753 4.330026 24 C 2.450739 6.681790 8.582083 5.392648 5.533334 25 C 6.385364 1.323068 1.352047 11.694442 4.115735 26 C 3.739550 7.862295 9.654469 4.830678 6.822997 27 C 2.824420 6.477720 8.557720 4.833366 5.586909 28 C 4.872928 8.715718 10.576104 3.508789 7.918817 29 C 4.208938 7.485350 9.581596 3.511291 6.877990 30 C 5.066115 8.551853 10.547420 2.591305 7.948102 31 C 6.461059 9.681137 11.682577 1.162248 9.264819 32 H 3.327528 4.963803 6.079072 10.931091 2.143289 33 H 2.940039 2.725273 4.166195 9.409573 2.157530 34 H 4.034925 3.299853 3.917332 11.068456 2.192961 35 H 2.782159 5.277335 7.149381 9.292581 2.821640 36 H 4.055080 5.497625 6.954245 11.043926 2.762718 37 H 3.255062 6.380695 7.965404 10.132155 3.498323 38 H 3.769589 1.929055 4.057151 9.677396 1.932008 39 H 5.258211 3.564522 4.956437 11.492170 2.703829 40 H 7.575516 6.043429 5.725231 15.040089 4.727884 41 H 7.566502 5.313058 5.835537 13.962478 4.710960 42 H 6.385506 3.225927 2.150441 12.848307 3.997233 43 H 3.356522 7.315585 8.669443 7.745192 5.823518 44 H 7.091484 2.102305 2.148093 11.856000 4.950860 45 H 4.102939 8.278282 9.914105 5.632488 7.118243 46 H 2.440838 5.731342 7.891521 5.654987 4.800035 47 H 5.840503 9.667129 11.452907 3.488471 8.900257 48 H 4.838904 7.619924 9.775708 3.493138 7.203181 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834281 4.483823 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670694 4.427405 5.898385 4.273310 2.218158 19 C 4.437438 4.399724 2.449967 4.852056 5.820565 20 C 4.736072 4.805315 2.440510 4.677363 6.162067 21 C 4.891702 2.531991 3.598998 6.106014 5.423362 22 C 3.911302 4.563767 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183719 6.521458 24 C 4.933953 5.543749 7.031995 5.322563 3.580382 25 C 5.633455 3.472783 4.210952 6.556563 6.140366 26 C 6.164376 6.685253 8.328175 6.595621 4.727016 27 C 5.209637 5.785355 7.039578 5.365055 4.114399 28 C 7.353955 7.809117 9.428930 7.668573 5.973146 29 C 6.571072 7.051328 8.307922 6.635106 5.499453 30 C 7.534306 7.974339 9.425678 7.691138 6.301630 31 C 8.908447 9.295351 10.723860 8.996565 7.712264 32 H 1.094813 2.819715 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140373 2.573191 34 H 2.759437 1.090117 2.832218 4.230137 3.107017 35 H 2.161937 4.171015 3.544630 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771428 3.741289 39 H 3.746714 3.873322 2.128294 3.621139 4.934119 40 H 5.150161 5.083099 3.426089 5.633029 6.461771 41 H 5.619023 5.714859 3.426162 5.380446 7.020258 42 H 5.078948 2.872485 3.903510 6.380766 5.604759 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482103 4.455649 5.010264 7.272323 6.979277 45 H 6.352385 6.867394 8.598834 6.902586 4.858213 46 H 4.552321 5.179602 6.189218 4.603458 3.702330 47 H 8.295289 8.715223 10.415139 8.644090 6.871675 48 H 7.033791 7.480628 8.555444 6.964828 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631922 6.808524 0.000000 19 C 1.384410 2.782277 7.990672 0.000000 20 C 2.757058 1.390845 8.142821 2.423865 0.000000 21 C 3.720227 4.288956 6.806552 4.478983 4.968648 22 C 6.648108 7.285493 1.372740 7.999749 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903834 7.786318 1.469629 9.254915 9.154906 25 C 4.861519 4.328652 7.237740 5.529107 5.053340 26 C 9.117617 9.145220 2.510049 10.482705 10.510233 27 C 8.097914 7.561344 2.478922 9.399752 8.933402 28 C 10.310568 10.136681 3.778513 11.668275 11.514814 29 C 9.417326 8.728032 3.758380 10.702001 10.089641 30 C 10.450985 9.955824 4.270742 11.773989 11.330046 31 C 11.795440 11.172363 5.699778 13.103936 12.536801 32 H 2.737325 3.840781 4.307101 3.963154 4.805916 33 H 4.134278 4.488499 3.602837 5.466096 5.744433 34 H 2.891721 4.130450 4.755219 4.170793 5.125248 35 H 4.566254 3.837884 4.079914 5.586698 4.992773 36 H 3.377551 2.988434 5.339511 4.157679 3.834870 37 H 4.549280 4.619436 4.296262 5.509137 5.565856 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598174 3.866425 2.150025 40 H 2.152632 3.865596 8.642459 1.083369 3.409815 41 H 3.841040 2.165656 8.912952 3.399102 1.084079 42 H 3.644283 4.777233 7.078282 4.330023 5.335737 43 H 7.566082 8.324839 2.218450 8.906867 9.576066 44 H 5.749555 4.879503 7.945251 6.311828 5.509612 45 H 9.243670 9.539403 2.743478 10.610963 10.878283 46 H 7.330825 6.597811 2.663345 8.588030 7.958779 47 H 11.244275 11.168495 4.655468 12.610663 12.545280 48 H 9.755253 8.808433 4.626447 10.985232 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029968 8.838847 0.000000 24 C 7.794521 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590022 7.924470 0.000000 26 C 8.852608 3.030027 11.093489 1.402127 9.055829 27 C 7.936026 3.772588 9.744815 1.401826 7.709430 28 C 9.883968 4.412454 12.195320 2.423649 9.872886 29 C 9.069309 4.954925 10.977509 2.423791 8.649445 30 C 9.987117 5.218168 12.148552 2.801346 9.692475 31 C 11.210903 6.623673 13.417954 4.230402 10.765296 32 H 4.929361 4.213960 4.829997 5.685374 6.023662 33 H 3.208292 3.810973 6.127738 4.619744 3.868348 34 H 2.646651 4.575539 5.115134 6.014853 4.133100 35 H 6.382246 4.856900 5.738627 4.878543 6.504967 36 H 6.127438 5.779511 4.325410 6.384905 6.556327 37 H 6.989407 4.637623 5.936479 5.353101 7.577072 38 H 3.679610 5.651653 5.129467 5.596201 3.147045 39 H 4.684179 7.266565 3.374083 7.406548 4.284265 40 H 4.983935 8.500544 2.161516 9.970621 6.271240 41 H 5.760235 9.423688 2.143443 9.829096 5.527624 42 H 1.081255 6.924627 5.119675 8.182851 3.146343 43 H 7.595598 1.080581 9.809716 2.947932 8.457572 44 H 3.131922 8.474922 6.178976 8.491049 1.081304 45 H 9.020313 2.734647 11.339595 2.163448 9.450592 46 H 7.315607 4.032621 8.835653 2.144818 6.981953 47 H 10.746610 5.075064 13.187782 3.407519 10.795540 48 H 9.384217 5.896529 11.128785 3.407726 8.735334 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072623 7.511674 8.386584 33 H 5.709757 4.911552 6.804954 6.148340 6.998974 34 H 7.048161 6.464147 8.264021 7.770538 8.588497 35 H 6.211561 4.667537 7.149912 5.852179 7.001066 36 H 7.676295 6.349147 8.732418 7.586823 8.698705 37 H 6.506706 5.546910 7.603078 6.796112 7.734597 38 H 6.924810 5.236885 7.774023 6.310379 7.511392 39 H 8.794846 7.002199 9.678302 8.076355 9.363720 40 H 11.139578 10.224111 12.374196 11.553800 12.569797 41 H 11.209326 9.477711 12.141183 10.556065 11.849051 42 H 9.172721 8.486660 10.285262 9.676574 10.519761 43 H 2.924133 4.318467 4.259328 5.319254 5.300017 44 H 9.621296 8.125484 10.326236 8.943050 10.019299 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314873 3.267286 0.000000 34 H 9.949080 2.606440 1.780764 0.000000 35 H 8.242562 3.058884 4.237516 4.730085 0.000000 36 H 9.976731 2.501385 4.709215 4.529979 1.776824 37 H 9.043379 2.479273 4.850792 4.872646 1.774743 38 H 8.676857 4.031684 2.579978 3.457965 3.467099 39 H 10.511520 4.295907 4.523060 4.587541 3.519189 40 H 13.926515 4.492674 6.144100 4.649956 6.461713 41 H 12.992841 5.783567 6.598873 6.127112 5.550935 42 H 11.790308 4.886872 3.595789 2.547121 6.814289 43 H 6.634987 5.148145 4.651366 5.356387 5.914034 44 H 10.994477 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913877 7.067259 6.678371 46 H 4.599323 5.561074 4.424008 5.957808 3.807818 47 H 2.672071 8.952576 7.694218 9.104386 8.170292 48 H 2.674057 8.040050 6.640313 8.296626 6.069025 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972031 4.807058 0.000000 39 H 3.126645 4.676648 2.427349 0.000000 40 H 4.968832 6.162084 6.053184 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391018 7.161941 4.508362 5.347406 4.613583 43 H 6.816735 5.600448 6.645079 8.327413 9.339355 44 H 7.239611 8.323977 3.672052 4.670918 7.088258 45 H 7.989389 6.720071 7.451818 9.301080 11.178758 46 H 5.514448 4.931977 4.326740 5.982565 9.464903 47 H 9.719780 8.518036 8.804428 10.736529 13.278707 48 H 7.830861 7.208518 6.397960 8.050643 11.895033 41 42 43 44 45 41 H 0.000000 42 H 6.216480 0.000000 43 H 10.468838 7.588589 0.000000 44 H 5.794838 4.163030 9.281448 0.000000 45 H 11.648708 9.217482 2.264310 10.098749 0.000000 46 H 8.457019 7.930484 4.785619 7.373348 4.294283 47 H 13.193132 11.100785 4.711444 11.255823 2.455789 48 H 10.499111 10.081526 6.340756 8.909028 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981461723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000001354 -0.000000827 2 9 0.000000187 -0.000001180 -0.000000233 3 9 0.000000012 0.000000364 -0.000000122 4 8 -0.000000069 0.000000647 0.000000273 5 7 -0.000000116 -0.000000446 0.000001262 6 7 0.000000080 -0.000000041 -0.000000515 7 7 -0.000000144 0.000000154 0.000001672 8 7 -0.000000195 -0.000000601 0.000002401 9 7 -0.000000157 0.000001390 0.000000069 10 6 -0.000000018 0.000000002 -0.000000005 11 6 0.000000085 -0.000000214 -0.000000762 12 6 0.000000033 -0.000000663 0.000000574 13 6 0.000000018 0.000000074 0.000000009 14 6 0.000000089 0.000000469 -0.000001264 15 6 0.000000253 -0.000000454 -0.000000834 16 6 0.000000031 -0.000000470 -0.000000320 17 6 -0.000000111 0.000000752 0.000000102 18 6 0.000000086 -0.000000403 -0.000000785 19 6 0.000000033 -0.000000419 -0.000000270 20 6 -0.000000100 0.000000857 0.000000102 21 6 -0.000000115 -0.000000967 0.000001684 22 6 0.000000210 -0.000001168 -0.000000848 23 6 -0.000000015 0.000000262 -0.000000051 24 6 0.000000042 -0.000000044 -0.000000507 25 6 -0.000000190 -0.000000047 0.000002114 26 6 0.000000019 -0.000000398 -0.000000594 27 6 -0.000000063 0.000000649 -0.000000199 28 6 0.000000054 -0.000000046 -0.000000375 29 6 -0.000000205 0.000001023 -0.000000130 30 6 -0.000000077 0.000000692 -0.000000208 31 6 -0.000000017 0.000001109 -0.000000087 32 1 0.000000161 -0.000000652 -0.000000941 33 1 -0.000000002 -0.000000660 0.000000623 34 1 0.000000087 -0.000001164 0.000000398 35 1 0.000000010 0.000000899 -0.000001078 36 1 0.000000073 0.000000635 -0.000001295 37 1 0.000000158 0.000000310 -0.000001823 38 1 -0.000000162 0.000000632 0.000000772 39 1 -0.000000169 0.000001209 0.000000250 40 1 0.000000145 -0.000000872 -0.000000364 41 1 -0.000000166 0.000001389 0.000000190 42 1 0.000000008 -0.000001446 0.000001466 43 1 0.000000285 -0.000001580 -0.000000826 44 1 -0.000000334 0.000000473 0.000002649 45 1 0.000000192 -0.000000940 -0.000000757 46 1 -0.000000042 0.000000928 -0.000000163 47 1 0.000000110 -0.000000285 -0.000000494 48 1 -0.000000172 0.000001600 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002649 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000026 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 2.46D-11 DEPred=-8.15D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.11783869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-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 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 -0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12261 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 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0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000035 0.000004 NO Predicted change in Energy=-7.191129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721223 2.571826 2 9 0 -3.563309 -1.081516 1.750250 3 9 0 -7.003137 -1.086624 -1.416481 4 8 0 -0.861107 0.263034 -1.266406 5 7 0 -2.108809 2.032589 0.713288 6 7 0 1.543385 -1.030775 0.240098 7 7 0 -1.804694 2.730447 -0.400503 8 7 0 -3.488006 3.731850 0.714521 9 7 0 8.626459 0.976560 -1.667301 10 6 0 -1.548773 -0.219149 -0.143076 11 6 0 -0.888385 -1.573930 0.260458 12 6 0 -1.411886 0.799745 1.011156 13 6 0 -3.027569 -0.455749 -0.472383 14 6 0 -0.801913 -2.522847 -0.936003 15 6 0 0.473211 -1.397030 0.874664 16 6 0 -3.961895 -0.872445 0.475499 17 6 0 -3.506017 -0.265220 -1.770080 18 6 0 2.642921 -0.977233 1.065332 19 6 0 -5.298924 -1.091100 0.190653 20 6 0 -4.839348 -0.472333 -2.107398 21 6 0 -3.115137 2.640388 1.360368 22 6 0 2.394475 -1.319042 2.371416 23 6 0 -5.715835 -0.882093 -1.115301 24 6 0 3.936052 -0.568144 0.499408 25 6 0 -2.661475 3.737623 -0.355454 26 6 0 5.118846 -0.609030 1.251263 27 6 0 3.995119 -0.122750 -0.828466 28 6 0 6.325098 -0.212461 0.699463 29 6 0 5.197000 0.275443 -1.390866 30 6 0 6.371547 0.234023 -0.628612 31 6 0 7.614837 0.643445 -1.202032 32 1 0 -1.536536 -2.017183 1.023376 33 1 0 -0.351231 1.024862 1.150472 34 1 0 -1.821710 0.405571 1.941225 35 1 0 -0.139619 -2.106742 -1.696436 36 1 0 -1.790430 -2.680076 -1.375172 37 1 0 -0.406706 -3.491390 -0.618880 38 1 0 -1.041928 1.220510 -1.327620 39 1 0 -2.795732 0.047146 -2.527374 40 1 0 -5.987950 -1.412754 0.962319 41 1 0 -5.199564 -0.321576 -3.118706 42 1 0 -3.531563 2.262152 2.283753 43 1 0 3.077079 -1.351368 3.208472 44 1 0 -2.680792 4.500112 -1.121911 45 1 0 5.103973 -0.961126 2.277619 46 1 0 3.079674 -0.093624 -1.408914 47 1 0 7.235630 -0.248658 1.288011 48 1 0 5.233739 0.620509 -2.418760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608791 4.267309 6.290361 0.000000 5 N 5.067091 3.590058 6.182221 2.933815 0.000000 6 N 2.560281 5.325548 8.705769 3.118506 4.790264 7 N 5.927939 4.716941 6.528863 2.779977 1.349082 8 N 7.147240 4.924115 6.333641 4.780937 2.188533 9 N 9.349040 12.825981 15.767178 9.522801 11.046645 10 C 3.857071 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359229 2.388828 3.834250 12 C 3.665036 2.951953 6.380744 2.403894 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905471 14 C 3.915708 4.113235 6.383477 2.806030 5.017981 15 C 1.748712 4.142427 7.825694 3.020000 4.295947 16 C 5.219832 1.351878 3.588121 3.733421 3.453939 17 C 6.246780 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244780 9.960813 4.387878 5.635770 19 C 6.524280 2.333409 2.342486 4.863221 4.495266 20 C 7.390010 4.108629 2.353020 4.132122 4.656903 21 C 5.947511 3.769010 6.059542 4.199096 1.341949 22 C 1.711967 5.994786 10.134954 5.131815 5.853408 23 C 7.483952 3.589501 1.337793 4.990244 4.984952 24 C 3.977823 7.620273 11.117792 5.178966 6.584064 25 C 7.067902 5.335860 6.576410 4.017951 2.086813 26 C 4.704571 8.709308 12.421249 6.546677 7.714049 27 C 4.969550 8.043560 11.056060 4.891171 6.654354 28 C 6.078418 9.981984 13.523433 7.465405 8.727613 29 C 6.287439 9.404837 12.275961 6.059398 7.803196 30 C 6.763993 10.300048 13.462801 7.260778 8.772227 31 C 8.189154 11.689414 14.721559 8.484720 10.007370 32 H 2.771180 2.347686 6.058265 3.301317 4.101744 33 H 3.279870 3.887674 7.436093 2.584889 2.072613 34 H 3.390611 2.298057 6.352009 3.351413 2.058505 35 H 4.375485 4.965117 6.944559 2.514221 5.178662 36 H 4.786866 3.932780 5.450973 3.088264 5.164518 37 H 3.825551 4.624329 7.066256 3.836857 5.931793 38 H 5.200362 4.596735 6.392713 0.976322 2.441927 39 H 6.453547 4.490114 4.496863 2.319358 3.862089 40 H 6.927124 2.570883 2.606848 5.836095 5.194241 41 H 8.345637 5.192454 2.595331 4.753419 5.457017 42 H 5.849629 3.386112 6.079297 4.871493 2.131499 43 H 2.447902 6.803968 11.093739 6.175770 6.676118 44 H 8.004239 6.338984 7.069728 4.613562 3.127905 45 H 4.436945 8.684146 12.658762 7.045627 7.964527 46 H 4.894650 7.421959 10.131593 3.959453 5.995404 47 H 6.780631 10.840868 14.517540 8.505529 9.636023 48 H 7.110598 9.882590 12.395967 6.213119 8.106584 6 7 8 9 10 6 N 0.000000 7 N 5.076100 0.000000 8 N 6.944248 2.253803 0.000000 9 N 7.605097 10.653161 12.650097 0.000000 10 C 3.219782 2.971848 4.484027 10.358007 0.000000 11 C 2.491774 4.450186 5.925834 10.037604 1.560251 12 C 3.560753 2.423776 3.604928 10.391043 1.545683 13 C 4.661750 3.413566 4.376840 11.802360 1.533382 14 C 3.018263 5.374888 7.004325 10.083394 2.548246 15 C 1.296953 4.883745 6.482461 8.864026 2.551787 16 C 5.512585 4.289723 4.634785 12.902599 2.575382 17 C 5.488475 3.707325 4.706393 12.196293 2.545599 18 C 1.375811 5.973009 7.738656 6.862019 4.427780 19 C 6.842753 5.211845 5.178292 14.200123 3.864622 20 C 6.823626 4.730794 5.240659 13.550680 3.840644 21 C 6.036080 2.196824 1.321908 12.239288 3.590375 22 C 2.313000 6.458709 7.928455 7.772943 4.804335 23 C 7.386169 5.372002 5.440583 14.472757 4.330026 24 C 2.450739 6.681819 8.582124 5.392649 5.533343 25 C 6.385386 1.323068 1.352047 11.694523 4.115733 26 C 3.739551 7.862305 9.654493 4.830679 6.823000 27 C 2.824418 6.477786 8.557799 4.833367 5.586930 28 C 4.872929 8.715742 10.576145 3.508789 7.918823 29 C 4.208937 7.485424 9.581688 3.511292 6.878012 30 C 5.066115 8.551905 10.547492 2.591305 7.948118 31 C 6.461059 9.681197 11.682660 1.162248 9.264836 32 H 3.327527 4.963802 6.079064 10.931089 2.143289 33 H 2.940066 2.725271 4.166198 9.409627 2.157530 34 H 4.034945 3.299853 3.917331 11.068501 2.192961 35 H 2.782152 5.277339 7.149375 9.292562 2.821639 36 H 4.055073 5.497631 6.954235 11.043908 2.762720 37 H 3.255046 6.380698 7.965399 10.132118 3.498323 38 H 3.769598 1.929058 4.057150 9.677427 1.932008 39 H 5.258208 3.564525 4.956427 11.492170 2.703829 40 H 7.575521 6.043429 5.725215 15.040102 4.727884 41 H 7.566498 5.313061 5.835523 13.962472 4.710959 42 H 6.385530 3.225927 2.150441 12.848388 3.997226 43 H 3.356522 7.315574 8.669443 7.745194 5.823513 44 H 7.091505 2.102306 2.148093 11.856086 4.950859 45 H 4.102942 8.278269 9.914102 5.632488 7.118239 46 H 2.440835 5.731432 7.891619 5.654987 4.800064 47 H 5.840504 9.667141 11.452935 3.488472 8.900260 48 H 4.838902 7.620022 9.775824 3.493138 7.203209 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072684 0.000000 15 C 1.504156 2.897938 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834274 4.483826 17 C 3.561996 3.640716 1.396149 3.620048 4.910186 18 C 3.670694 4.427420 5.898388 4.273306 2.218158 19 C 4.437438 4.399725 2.449967 4.852047 5.820568 20 C 4.736071 4.805316 2.440510 4.677356 6.162065 21 C 4.891697 2.531991 3.598987 6.106007 5.423366 22 C 3.911301 4.563765 6.183125 4.754478 2.436720 23 C 5.067112 5.086686 2.796763 5.183710 6.521458 24 C 4.933953 5.543775 7.032000 5.322553 3.580381 25 C 5.633453 3.472783 4.210946 6.556561 6.140367 26 C 6.164377 6.685264 8.328177 6.595620 4.727017 27 C 5.209634 5.785406 7.039591 5.365030 4.114398 28 C 7.353956 7.809138 9.428934 7.668567 5.973147 29 C 6.571070 7.051381 8.307936 6.635080 5.499452 30 C 7.534305 7.974379 9.425687 7.691121 6.301629 31 C 8.908446 9.295395 10.723872 8.996547 7.712264 32 H 1.094813 2.819712 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140377 2.573195 34 H 2.759437 1.090117 2.832220 4.230136 3.107022 35 H 2.161937 4.171017 3.544622 1.090888 2.736751 36 H 2.170837 4.236392 2.700588 1.093050 3.439774 37 H 2.163770 4.699069 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771431 3.741285 39 H 3.746714 3.873323 2.128294 3.621138 4.934115 40 H 5.150160 5.083099 3.426089 5.633020 6.461775 41 H 5.619022 5.714860 3.426162 5.380439 7.020255 42 H 5.078941 2.872484 3.903496 6.380755 5.604763 43 H 4.946233 5.441167 7.184536 5.796172 3.496981 44 H 6.482102 4.455649 5.010259 7.272324 6.979278 45 H 6.352387 6.867388 8.598832 6.902596 4.858215 46 H 4.552318 5.179668 6.189236 4.603421 3.702329 47 H 8.295290 8.715236 10.415140 8.644089 6.871675 48 H 7.033788 7.480694 8.555462 6.964793 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631929 6.808522 0.000000 19 C 1.384411 2.782277 7.990678 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720213 4.288945 6.806575 4.478969 4.968635 22 C 6.648112 7.285489 1.372740 7.999754 8.550140 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903843 7.786317 1.469629 9.254922 9.154903 25 C 4.861512 4.328645 7.237757 5.529098 5.053332 26 C 9.117623 9.145217 2.510049 10.482710 10.510229 27 C 8.097928 7.561348 2.478921 9.399763 8.933403 28 C 10.310576 10.136679 3.778513 11.668281 11.514811 29 C 9.417342 8.728037 3.758380 10.702012 10.089642 30 C 10.450998 9.955826 4.270742 11.773998 11.330045 31 C 11.795455 11.172365 5.699779 13.103947 12.536800 32 H 2.737328 3.840785 4.307101 3.963158 4.805921 33 H 4.134279 4.488498 3.602856 5.466097 5.744433 34 H 2.891724 4.130453 4.755235 4.170796 5.125251 35 H 4.566244 3.837873 4.079912 5.586686 4.992758 36 H 3.377540 2.988432 5.339508 4.157665 3.834864 37 H 4.549276 4.619434 4.296252 5.509132 5.565852 38 H 4.019689 2.911168 4.912678 5.076485 4.230150 39 H 3.350049 1.084237 6.598169 3.866425 2.150025 40 H 2.152632 3.865596 8.642466 1.083369 3.409815 41 H 3.841040 2.165656 8.912947 3.399102 1.084079 42 H 3.644265 4.777219 7.078307 4.330004 5.335721 43 H 7.566087 8.324834 2.218450 8.906874 9.576064 44 H 5.749548 4.879498 7.945266 6.311821 5.509606 45 H 9.243672 9.539397 2.743479 10.610966 10.878278 46 H 7.330843 6.597819 2.663345 8.588042 7.958782 47 H 11.244282 11.168491 4.655468 12.610668 12.545276 48 H 9.755272 8.808441 4.626447 10.985245 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029954 8.838849 0.000000 24 C 7.794561 2.538646 9.791055 0.000000 25 C 2.086570 7.652994 5.590014 7.924505 0.000000 26 C 8.852632 3.030026 11.093489 1.402127 9.055845 27 C 7.936099 3.772589 9.744819 1.401826 7.709505 28 C 9.884006 4.412454 12.195321 2.423649 9.872918 29 C 9.069392 4.954926 10.977513 2.423791 8.649532 30 C 9.987182 5.218169 12.148555 2.801346 9.692539 31 C 11.210977 6.623675 13.417958 4.230403 10.765371 32 H 4.929352 4.213960 4.830001 5.685373 6.023658 33 H 3.208296 3.810969 6.127739 4.619777 3.868348 34 H 2.646650 4.575540 5.115138 6.014879 4.133100 35 H 6.382241 4.856904 5.738612 4.878535 6.504967 36 H 6.127428 5.779513 4.325399 6.384897 6.556326 37 H 6.989401 4.637626 5.936474 5.353081 7.577071 38 H 3.679609 5.651642 5.129466 5.596213 3.147046 39 H 4.684171 7.266557 3.374083 7.406544 4.284260 40 H 4.983920 8.500552 2.161516 9.970630 6.271231 41 H 5.760223 9.423683 2.143443 9.829090 5.527617 42 H 1.081255 6.924635 5.119657 8.182893 3.146343 43 H 7.595600 1.080581 9.809718 2.947932 8.457565 44 H 3.131922 8.474917 6.178969 8.491084 1.081304 45 H 9.020312 2.734645 11.339595 2.163449 9.450582 46 H 7.315697 4.032622 8.835659 2.144818 6.982050 47 H 10.746637 5.075064 13.187782 3.407519 10.795560 48 H 9.384319 5.896530 11.128791 3.407726 8.735447 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133303 8.072623 7.511671 8.386583 33 H 5.709772 4.911615 6.804979 6.148405 6.999021 34 H 7.048175 6.464194 8.264044 7.770588 8.588536 35 H 6.211563 4.667510 7.149909 5.852151 7.001050 36 H 7.676294 6.349125 8.732413 7.586799 8.698690 37 H 6.506700 5.546866 7.603064 6.796066 7.734566 38 H 6.924810 5.236922 7.774030 6.310418 7.511417 39 H 8.794839 7.002200 9.678296 8.076356 9.363718 40 H 11.139586 10.224123 12.374205 11.553813 12.569809 41 H 11.209319 9.477707 12.141176 10.556060 11.849045 42 H 9.172748 8.486732 10.285303 9.676655 10.519827 43 H 2.924132 4.318469 4.259328 5.319257 5.300019 44 H 9.621311 8.125561 10.326267 8.943140 10.019366 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314925 3.267283 0.000000 34 H 9.949123 2.606436 1.780764 0.000000 35 H 8.242545 3.058884 4.237523 4.730086 0.000000 36 H 9.976714 2.501384 4.709219 4.529976 1.776824 37 H 9.043344 2.479275 4.850795 4.872645 1.774743 38 H 8.676886 4.031684 2.579976 3.457966 3.467101 39 H 10.511519 4.295911 4.523059 4.587544 3.519180 40 H 13.926528 4.492677 6.144101 4.649959 6.461700 41 H 12.992835 5.783571 6.598872 6.127115 5.550920 42 H 11.790383 4.886860 3.595793 2.547120 6.814281 43 H 6.634989 5.148145 4.651359 5.356387 5.914039 44 H 10.994556 6.956056 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913870 7.067256 6.678383 46 H 4.599323 5.561070 4.424089 5.957867 3.807776 47 H 2.672071 8.952576 7.694233 9.104401 8.170294 48 H 2.674057 8.040046 6.640391 8.296687 6.068988 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972039 4.807060 0.000000 39 H 3.126650 4.676647 2.427348 0.000000 40 H 4.968817 6.162078 6.053184 4.949699 0.000000 41 H 4.497180 6.266446 4.782463 2.502806 4.297324 42 H 6.391002 7.161931 4.508360 5.347396 4.613563 43 H 6.816738 5.600453 6.645067 8.327405 9.339364 44 H 7.239612 8.323978 3.672053 4.670914 7.088250 45 H 7.989398 6.720084 7.451804 9.301070 11.178763 46 H 5.514417 4.931917 4.326795 5.982571 9.464917 47 H 9.719780 8.518030 8.804428 10.736521 13.278715 48 H 7.830829 7.208460 6.398014 8.050648 11.895047 41 42 43 44 45 41 H 0.000000 42 H 6.216465 0.000000 43 H 10.468833 7.588596 0.000000 44 H 5.794832 4.163030 9.281439 0.000000 45 H 11.648701 9.217486 2.264306 10.098737 0.000000 46 H 8.457016 7.930569 4.785622 7.373448 4.294283 47 H 13.193124 11.100817 4.711443 11.255842 2.455788 48 H 10.499107 10.081624 6.340759 8.909148 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757879 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6976452975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000350 -0.000001372 -0.000001213 2 9 0.000000128 -0.000001124 -0.000000504 3 9 -0.000000022 0.000000362 -0.000000093 4 8 -0.000000151 0.000000584 0.000000132 5 7 -0.000000002 -0.000000759 0.000001264 6 7 0.000000120 -0.000000003 -0.000000827 7 7 -0.000000195 0.000000096 0.000001551 8 7 -0.000000114 -0.000000480 0.000002035 9 7 -0.000000160 0.000001403 0.000000072 10 6 0.000000095 -0.000000065 0.000000114 11 6 0.000000086 -0.000000088 -0.000000693 12 6 -0.000000060 -0.000000546 0.000000551 13 6 -0.000000003 0.000000113 -0.000000133 14 6 0.000000121 0.000000368 -0.000001306 15 6 -0.000000140 -0.000000592 -0.000000417 16 6 0.000000024 -0.000000599 0.000000196 17 6 -0.000000113 0.000000751 0.000000065 18 6 0.000000129 -0.000000545 -0.000000346 19 6 0.000000207 -0.000000395 -0.000000110 20 6 -0.000000163 0.000000847 0.000000101 21 6 0.000000029 -0.000000870 0.000001711 22 6 0.000000244 -0.000001134 -0.000000709 23 6 -0.000000057 0.000000318 -0.000000323 24 6 0.000000116 -0.000000065 -0.000000420 25 6 -0.000000427 0.000000128 0.000002480 26 6 0.000000248 -0.000000418 -0.000000546 27 6 -0.000000070 0.000000734 -0.000000372 28 6 0.000000006 -0.000000076 -0.000000321 29 6 -0.000000049 0.000001078 -0.000000136 30 6 -0.000000054 0.000000702 -0.000000199 31 6 -0.000000094 0.000001090 -0.000000056 32 1 0.000000177 -0.000000631 -0.000000988 33 1 0.000000000 -0.000000626 0.000000649 34 1 0.000000072 -0.000001212 0.000000362 35 1 0.000000034 0.000000935 -0.000001100 36 1 0.000000049 0.000000650 -0.000001295 37 1 0.000000144 0.000000324 -0.000001800 38 1 -0.000000126 0.000000694 0.000000807 39 1 -0.000000114 0.000001198 0.000000244 40 1 0.000000101 -0.000000879 -0.000000362 41 1 -0.000000174 0.000001387 0.000000186 42 1 -0.000000037 -0.000001458 0.000001554 43 1 0.000000230 -0.000001538 -0.000000940 44 1 -0.000000294 0.000000386 0.000002655 45 1 0.000000167 -0.000000961 -0.000000820 46 1 -0.000000143 0.000000945 -0.000000210 47 1 0.000000080 -0.000000297 -0.000000542 48 1 -0.000000194 0.000001638 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002655 RMS 0.000000733 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 0.000000057 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 1.59D-11 DEPred=-7.19D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.68183636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30458 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94466 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 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0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00001 -0.00001 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-4.098443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721324 2.571808 2 9 0 -3.563291 -1.081485 1.750274 3 9 0 -7.003171 -1.086581 -1.416401 4 8 0 -0.861113 0.262962 -1.266452 5 7 0 -2.108745 2.032584 0.713225 6 7 0 1.543368 -1.030798 0.240099 7 7 0 -1.804635 2.730406 -0.400590 8 7 0 -3.487877 3.731899 0.714459 9 7 0 8.626404 0.976736 -1.667232 10 6 0 -1.548769 -0.219185 -0.143100 11 6 0 -0.888400 -1.573969 0.260454 12 6 0 -1.411849 0.799730 1.011110 13 6 0 -3.027576 -0.455766 -0.472380 14 6 0 -0.801940 -2.522904 -0.935994 15 6 0 0.473199 -1.397080 0.874658 16 6 0 -3.961895 -0.872427 0.475526 17 6 0 -3.506041 -0.265251 -1.770073 18 6 0 2.642906 -0.977273 1.065331 19 6 0 -5.298931 -1.091061 0.190704 20 6 0 -4.839381 -0.472345 -2.107365 21 6 0 -3.115030 2.640438 1.360321 22 6 0 2.394468 -1.319124 2.371406 23 6 0 -5.715860 -0.882070 -1.115247 24 6 0 3.936030 -0.568146 0.499419 25 6 0 -2.661378 3.737615 -0.355539 26 6 0 5.118836 -0.609101 1.251251 27 6 0 3.995077 -0.122641 -0.828420 28 6 0 6.325080 -0.212487 0.699466 29 6 0 5.196950 0.275598 -1.390804 30 6 0 6.371508 0.234111 -0.628572 31 6 0 7.614789 0.643582 -1.201976 32 1 0 -1.536557 -2.017203 1.023377 33 1 0 -0.351187 1.024824 1.150413 34 1 0 -1.821674 0.405580 1.941189 35 1 0 -0.139634 -2.106820 -1.696429 36 1 0 -1.790458 -2.680119 -1.375167 37 1 0 -0.406754 -3.491450 -0.618856 38 1 0 -1.041914 1.220441 -1.327678 39 1 0 -2.795760 0.047087 -2.527382 40 1 0 -5.987952 -1.412689 0.962386 41 1 0 -5.199610 -0.321599 -3.118670 42 1 0 -3.531444 2.262240 2.283728 43 1 0 3.077074 -1.351462 3.208460 44 1 0 -2.680687 4.500086 -1.122015 45 1 0 5.103978 -0.961289 2.277575 46 1 0 3.079622 -0.093464 -1.408850 47 1 0 7.235622 -0.248738 1.287996 48 1 0 5.233673 0.620751 -2.418670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429943 0.000000 3 F 8.735248 4.675535 0.000000 4 O 4.608828 4.267310 6.290359 0.000000 5 N 5.067141 3.590070 6.182225 2.933815 0.000000 6 N 2.560280 5.325520 8.705770 3.118499 4.790207 7 N 5.927992 4.716948 6.528862 2.779970 1.349082 8 N 7.147287 4.924151 6.333688 4.780944 2.188533 9 N 9.349037 12.825923 15.767175 9.522767 11.046485 10 C 3.857096 2.895984 5.667819 1.402589 2.473324 11 C 2.832666 3.101153 6.359231 2.388828 3.834250 12 C 3.665082 2.951954 6.380741 2.403896 1.447180 13 C 5.008233 2.370381 4.134545 2.416750 2.905477 14 C 3.915684 4.113246 6.383501 2.806020 5.017981 15 C 1.748711 4.142410 7.825693 3.020013 4.295939 16 C 5.219829 1.351877 3.588121 3.733422 3.453948 17 C 6.246792 3.614188 3.609651 2.743772 3.660499 18 C 2.536636 6.244749 9.960810 4.387886 5.635726 19 C 6.524271 2.333408 2.342486 4.863220 4.495273 20 C 7.390015 4.108630 2.353020 4.132121 4.656906 21 C 5.947556 3.769046 6.059579 4.199103 1.341949 22 C 1.711967 5.994762 10.134948 5.131843 5.853412 23 C 7.483949 3.589502 1.337793 4.990243 4.984956 24 C 3.977822 7.620234 11.117790 5.178959 6.583982 25 C 7.067953 5.335881 6.576432 4.017951 2.086814 26 C 4.704571 8.709277 12.421248 6.546687 7.714007 27 C 4.969548 8.043505 11.056055 4.891129 6.654195 28 C 6.078417 9.981946 13.523432 7.465404 8.727540 29 C 6.287437 9.404779 12.275958 6.059353 7.803020 30 C 6.763991 10.299997 13.462799 7.260753 8.772094 31 C 8.189151 11.689359 14.721556 8.484689 10.007220 32 H 2.771175 2.347680 6.058254 3.301316 4.101752 33 H 3.279925 3.887671 7.436091 2.584897 2.072613 34 H 3.390654 2.298052 6.351997 3.351414 2.058506 35 H 4.375462 4.965129 6.944598 2.514216 5.178659 36 H 4.786848 3.932804 5.451003 3.088240 5.164520 37 H 3.825510 4.624331 7.066272 3.836852 5.931793 38 H 5.200405 4.596738 6.392715 0.976322 2.441924 39 H 6.453565 4.490113 4.496864 2.319355 3.862088 40 H 6.927110 2.570884 2.606846 5.836095 5.194251 41 H 8.345644 5.192455 2.595332 4.753418 5.457018 42 H 5.849668 3.386161 6.079346 4.871504 2.131500 43 H 2.447903 6.803943 11.093730 6.175801 6.676128 44 H 8.004291 6.339003 7.069750 4.613559 3.127905 45 H 4.436944 8.684127 12.658761 7.045654 7.964537 46 H 4.894648 7.421897 10.131587 3.959383 5.995202 47 H 6.780631 10.840835 14.517540 8.505537 9.635974 48 H 7.110595 9.882524 12.395962 6.213054 8.106365 6 7 8 9 10 6 N 0.000000 7 N 5.076048 0.000000 8 N 6.944186 2.253803 0.000000 9 N 7.605098 10.652996 12.649869 0.000000 10 C 3.219762 2.971844 4.484040 10.357961 0.000000 11 C 2.491775 4.450181 5.925845 10.037607 1.560251 12 C 3.560701 2.423776 3.604929 10.390928 1.545683 13 C 4.661739 3.413566 4.376871 11.802330 1.533383 14 C 3.018285 5.374879 7.004343 10.083444 2.548245 15 C 1.296954 4.883741 6.482455 8.864026 2.551788 16 C 5.512569 4.289727 4.634825 12.902561 2.575383 17 C 5.488477 3.707321 4.706425 12.196284 2.545599 18 C 1.375811 5.972975 7.738599 6.862019 4.427770 19 C 6.842743 5.211847 5.178338 14.200094 3.864623 20 C 6.823631 4.730791 5.240699 13.550680 3.840645 21 C 6.036020 2.196824 1.321908 12.239087 3.590389 22 C 2.313000 6.458724 7.928448 7.772940 4.804344 23 C 7.386167 5.372001 5.440628 14.472746 4.330026 24 C 2.450740 6.681743 8.582017 5.392648 5.533320 25 C 6.385330 1.323068 1.352047 11.694316 4.115738 26 C 3.739549 7.862273 9.654426 4.830678 6.822991 27 C 2.824422 6.477621 8.557602 4.833366 5.586879 28 C 4.872928 8.715676 10.576036 3.508789 7.918805 29 C 4.208940 7.485239 9.581460 3.511291 6.877958 30 C 5.066115 8.551771 10.547310 2.591305 7.948079 31 C 6.461059 9.681044 11.682450 1.162248 9.264793 32 H 3.327530 4.963803 6.079084 10.931094 2.143288 33 H 2.939998 2.725277 4.166190 9.409494 2.157531 34 H 4.034897 3.299854 3.917333 11.068390 2.192959 35 H 2.782169 5.277328 7.149389 9.292610 2.821641 36 H 4.055089 5.497616 6.954261 11.043954 2.762716 37 H 3.255086 6.380690 7.965414 10.132212 3.498322 38 H 3.769573 1.929049 4.057152 9.677348 1.932008 39 H 5.258215 3.564516 4.956451 11.492169 2.703828 40 H 7.575508 6.043433 5.725263 15.040068 4.727885 41 H 7.566508 5.313055 5.835560 13.962486 4.710960 42 H 6.385470 3.225927 2.150441 12.848186 3.997245 43 H 3.356523 7.315598 8.669440 7.745188 5.823524 44 H 7.091450 2.102305 2.148093 11.855866 4.950862 45 H 4.102936 8.278292 9.914098 5.632489 7.118247 46 H 2.440841 5.731213 7.891381 5.654987 4.799993 47 H 5.840502 9.667103 11.452854 3.488471 8.900250 48 H 4.838907 7.619782 9.775540 3.493137 7.203141 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072695 0.000000 15 C 1.504156 2.897930 3.867300 2.484335 0.000000 16 C 3.159871 3.096077 1.394662 3.834289 4.483818 17 C 3.561998 3.640715 1.396149 3.620061 4.910192 18 C 3.670694 4.427382 5.898380 4.273317 2.218158 19 C 4.437438 4.399723 2.449967 4.852067 5.820561 20 C 4.736074 4.805314 2.440511 4.677375 6.162070 21 C 4.891709 2.531991 3.599016 6.106025 5.423357 22 C 3.911302 4.563769 6.183127 4.754472 2.436720 23 C 5.067114 5.086684 2.796763 5.183732 6.521457 24 C 4.933954 5.543710 7.031986 5.322579 3.580382 25 C 5.633456 3.472784 4.210962 6.556565 6.140363 26 C 6.164376 6.685231 8.328171 6.595625 4.727016 27 C 5.209639 5.785282 7.039559 5.365091 4.114401 28 C 7.353955 7.809083 9.428923 7.668583 5.973146 29 C 6.571075 7.051250 8.307901 6.635144 5.499454 30 C 7.534307 7.974279 9.425662 7.691164 6.301630 31 C 8.908448 9.295285 10.723843 8.996594 7.712264 32 H 1.094813 2.819719 2.626502 2.152796 2.108504 33 H 2.798990 1.093196 3.462464 4.140367 2.573183 34 H 2.759436 1.090117 2.832213 4.230137 3.107010 35 H 2.161937 4.171011 3.544642 1.090888 2.736747 36 H 2.170837 4.236391 2.700598 1.093050 3.439774 37 H 2.163770 4.699067 4.013171 1.093083 2.718692 38 H 3.217834 2.404950 2.735701 3.771423 3.741293 39 H 3.746715 3.873320 2.128294 3.621144 4.934125 40 H 5.150161 5.083099 3.426089 5.633041 6.461766 41 H 5.619026 5.714858 3.426162 5.380458 7.020263 42 H 5.078959 2.872486 3.903533 6.380784 5.604754 43 H 4.946234 5.441176 7.184539 5.796164 3.496981 44 H 6.482103 4.455649 5.010272 7.272323 6.979274 45 H 6.352381 6.867396 8.598836 6.902574 4.858210 46 H 4.552325 5.179509 6.189193 4.603509 3.702333 47 H 8.295288 8.715200 10.415134 8.644094 6.871674 48 H 7.033795 7.480534 8.555418 6.964877 6.130234 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631912 6.808527 0.000000 19 C 1.384410 2.782277 7.990663 0.000000 20 C 2.757059 1.390845 8.142824 2.423865 0.000000 21 C 3.720251 4.288973 6.806517 4.479008 4.968667 22 C 6.648101 7.285499 1.372740 7.999741 8.550146 23 C 2.367920 2.385909 8.639036 1.386728 1.385781 24 C 7.903820 7.786318 1.469629 9.254904 9.154908 25 C 4.861533 4.328661 7.237712 5.529122 5.053351 26 C 9.117607 9.145224 2.510049 10.482696 10.510238 27 C 8.097892 7.561337 2.478922 9.399736 8.933401 28 C 10.310554 10.136683 3.778513 11.668264 11.514818 29 C 9.417302 8.728025 3.758380 10.701983 10.089639 30 C 10.450965 9.955821 4.270742 11.773974 11.330047 31 C 11.795419 11.172358 5.699778 13.103920 12.536801 32 H 2.737319 3.840776 4.307102 3.963148 4.805911 33 H 4.134277 4.488500 3.602807 5.466094 5.744434 34 H 2.891715 4.130444 4.755195 4.170786 5.125242 35 H 4.566267 3.837903 4.079917 5.586716 4.992795 36 H 3.377565 2.988438 5.339517 4.157696 3.834881 37 H 4.549283 4.619441 4.296277 5.509143 5.565864 38 H 4.019693 2.911171 4.912671 5.076488 4.230153 39 H 3.350049 1.084238 6.598181 3.866425 2.150025 40 H 2.152632 3.865596 8.642448 1.083369 3.409815 41 H 3.841041 2.165656 8.912959 3.399103 1.084079 42 H 3.644314 4.777254 7.078244 4.330057 5.335762 43 H 7.566074 8.324845 2.218450 8.906858 9.576070 44 H 5.749567 4.879511 7.945224 6.311843 5.509623 45 H 9.243664 9.539410 2.743477 10.610957 10.878289 46 H 7.330799 6.597799 2.663346 8.588011 7.958774 47 H 11.244264 11.168500 4.655468 12.610654 12.545285 48 H 9.755225 8.808421 4.626447 10.985212 10.136971 21 22 23 24 25 21 C 0.000000 22 C 6.859663 0.000000 23 C 5.029991 8.838845 0.000000 24 C 7.794460 2.538645 9.791050 0.000000 25 C 2.086570 7.653001 5.590036 7.924413 0.000000 26 C 8.852567 3.030027 11.093487 1.402127 9.055796 27 C 7.935919 3.772586 9.744808 1.401826 7.709318 28 C 9.883905 4.412454 12.195317 2.423649 9.872830 29 C 9.069188 4.954924 10.977502 2.423791 8.649316 30 C 9.987017 5.218166 12.148546 2.801345 9.692375 31 C 11.210790 6.623672 13.417948 4.230402 10.765181 32 H 4.929374 4.213959 4.829991 5.685376 6.023667 33 H 3.208286 3.810976 6.127738 4.619694 3.868347 34 H 2.646652 4.575537 5.115127 6.014814 4.133101 35 H 6.382254 4.856894 5.738648 4.878555 6.504968 36 H 6.127456 5.779509 4.325427 6.384917 6.556330 37 H 6.989417 4.637619 5.936487 5.353131 7.577074 38 H 3.679612 5.651666 5.129469 5.596181 3.147044 39 H 4.684190 7.266576 3.374083 7.406553 4.284269 40 H 4.983962 8.500533 2.161516 9.970607 6.271257 41 H 5.760252 9.423694 2.143443 9.829103 5.527634 42 H 1.081255 6.924615 5.119705 8.182787 3.146343 43 H 7.595593 1.080581 9.809712 2.947930 8.457578 44 H 3.131922 8.474927 6.178990 8.490993 1.081304 45 H 9.020304 2.734648 11.339595 2.163448 9.450595 46 H 7.315479 4.032619 8.835644 2.144818 6.981813 47 H 10.746560 5.075065 13.187781 3.407519 10.795500 48 H 9.384069 5.896527 11.128776 3.407726 8.735169 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787337 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429058 32 H 6.806536 6.133310 8.072624 7.511679 8.386587 33 H 5.709731 4.911462 6.804912 6.148247 6.998903 34 H 7.048139 6.464080 8.263987 7.770466 8.588440 35 H 6.211561 4.667573 7.149919 5.852217 7.001089 36 H 7.676297 6.349177 8.732427 7.586856 8.698727 37 H 6.506717 5.546972 7.603102 6.796179 7.734645 38 H 6.924806 5.236831 7.774008 6.310320 7.511353 39 H 8.794855 7.002196 9.678309 8.076351 9.363721 40 H 11.139566 10.224093 12.374182 11.553781 12.569780 41 H 11.209335 9.477716 12.141193 10.556071 11.849059 42 H 9.172674 8.486556 10.285195 9.676456 10.519661 43 H 2.924134 4.318464 4.259327 5.319250 5.300015 44 H 9.621265 8.125369 10.326179 8.942914 10.019195 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149328 3.398920 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786680 0.000000 33 H 8.314797 3.267288 0.000000 34 H 9.949018 2.606444 1.780764 0.000000 35 H 8.242589 3.058884 4.237506 4.730083 0.000000 36 H 9.976756 2.501386 4.709210 4.529981 1.776824 37 H 9.043432 2.479271 4.850786 4.872645 1.774744 38 H 8.676812 4.031684 2.579981 3.457964 3.467096 39 H 10.511520 4.295902 4.523061 4.587536 3.519205 40 H 13.926496 4.492669 6.144099 4.649950 6.461729 41 H 12.992849 5.783562 6.598874 6.127105 5.550959 42 H 11.790195 4.886890 3.595781 2.547123 6.814302 43 H 6.634983 5.148144 4.651372 5.356389 5.914027 44 H 10.994355 6.956062 4.761086 5.185180 7.101979 45 H 4.581163 6.839932 5.913879 7.067258 6.678355 46 H 4.599323 5.561080 4.423895 5.957727 3.807875 47 H 2.672070 8.952576 7.694190 9.104362 8.170292 48 H 2.674057 8.040056 6.640202 8.296540 6.069078 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972020 4.807055 0.000000 39 H 3.126641 4.676651 2.427350 0.000000 40 H 4.968852 6.162090 6.053187 4.949699 0.000000 41 H 4.497192 6.266459 4.782466 2.502807 4.297323 42 H 6.391045 7.161957 4.508365 5.347421 4.613619 43 H 6.816732 5.600442 6.645096 8.327425 9.339341 44 H 7.239609 8.323977 3.672049 4.670921 7.088275 45 H 7.989378 6.720059 7.451831 9.301092 11.178748 46 H 5.514490 4.932060 4.326661 5.982557 9.464884 47 H 9.719783 8.518050 8.804421 10.736538 13.278694 48 H 7.830904 7.208602 6.397881 8.050634 11.895011 41 42 43 44 45 41 H 0.000000 42 H 6.216503 0.000000 43 H 10.468844 7.588576 0.000000 44 H 5.794847 4.163030 9.281457 0.000000 45 H 11.648717 9.217467 2.264315 10.098755 0.000000 46 H 8.457022 7.930364 4.785616 7.373204 4.294283 47 H 13.193143 11.100730 4.711444 11.255783 2.455790 48 H 10.499115 10.081384 6.340752 8.908852 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757862 0.0627450 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6989055943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000003 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2492 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 -0.000001286 -0.000000571 2 9 0.000000179 -0.000001214 -0.000000122 3 9 -0.000000071 0.000000359 -0.000000195 4 8 -0.000000005 0.000000696 0.000000453 5 7 0.000000017 -0.000000143 0.000001198 6 7 -0.000000141 -0.000000144 -0.000000435 7 7 -0.000000320 0.000000093 0.000001817 8 7 -0.000000239 -0.000000760 0.000002513 9 7 -0.000000248 0.000001343 0.000000125 10 6 -0.000000152 0.000000072 -0.000000133 11 6 0.000000258 -0.000000453 -0.000000887 12 6 0.000000109 -0.000000807 0.000000614 13 6 0.000000005 -0.000000001 0.000000226 14 6 -0.000000029 0.000000637 -0.000001165 15 6 0.000000307 -0.000000218 -0.000001102 16 6 0.000000309 -0.000000310 -0.000000670 17 6 -0.000000103 0.000000763 0.000000126 18 6 0.000000372 -0.000000255 -0.000000649 19 6 -0.000000253 -0.000000455 -0.000000464 20 6 0.000000066 0.000000898 0.000000004 21 6 -0.000000363 -0.000000885 0.000001566 22 6 0.000000018 -0.000001228 -0.000001023 23 6 0.000000017 0.000000179 0.000000343 24 6 -0.000000071 -0.000000070 -0.000000585 25 6 0.000000102 -0.000000128 0.000002005 26 6 -0.000000092 -0.000000343 -0.000000651 27 6 0.000000005 0.000000555 -0.000000053 28 6 0.000000083 0.000000054 -0.000000662 29 6 -0.000000170 0.000001034 -0.000000109 30 6 -0.000000147 0.000000635 -0.000000030 31 6 0.000000102 0.000001145 -0.000000178 32 1 0.000000163 -0.000000692 -0.000000893 33 1 0.000000041 -0.000000704 0.000000584 34 1 0.000000108 -0.000001069 0.000000410 35 1 -0.000000001 0.000000859 -0.000001084 36 1 0.000000081 0.000000603 -0.000001324 37 1 0.000000199 0.000000244 -0.000001866 38 1 -0.000000215 0.000000617 0.000000712 39 1 -0.000000221 0.000001213 0.000000225 40 1 0.000000187 -0.000000859 -0.000000341 41 1 -0.000000158 0.000001386 0.000000190 42 1 0.000000048 -0.000001486 0.000001473 43 1 0.000000267 -0.000001650 -0.000000821 44 1 -0.000000398 0.000000526 0.000002681 45 1 0.000000218 -0.000000960 -0.000000712 46 1 -0.000000058 0.000000935 -0.000000178 47 1 0.000000095 -0.000000303 -0.000000477 48 1 -0.000000159 0.000001575 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002681 RMS 0.000000739 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 0.000000074 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 2.82D-11 DEPred=-4.10D-11 R=-6.88D-01 Trust test=-6.88D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-9.08237967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45665 0.54335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30458 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 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0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 -0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96778 -0.00000 -0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 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A54 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 -0.00000 0.00000 -0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08593 -0.00000 -0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 0.00000 2.08321 A65 2.07334 -0.00000 -0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 -0.00000 -0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 0.00000 2.10025 A71 2.07355 -0.00000 -0.00000 0.00000 -0.00000 2.07355 A72 2.10878 0.00000 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-2.79617 D6 -0.71618 -0.00000 -0.00000 -0.00000 -0.00000 -0.71618 D7 1.40695 -0.00000 -0.00000 -0.00000 -0.00000 1.40695 D8 3.10189 -0.00000 -0.00001 -0.00000 -0.00001 3.10188 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99421 -0.00000 -0.00001 -0.00000 -0.00001 -0.99422 D11 1.08935 -0.00000 -0.00001 -0.00000 -0.00001 1.08934 D12 -3.13122 -0.00000 -0.00001 -0.00000 -0.00001 -3.13123 D13 2.09613 -0.00000 -0.00002 -0.00000 -0.00002 2.09611 D14 -2.10349 -0.00000 -0.00002 -0.00000 -0.00002 -2.10352 D15 -0.04087 -0.00000 -0.00002 -0.00000 -0.00002 -0.04090 D16 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D17 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D18 -3.10161 0.00000 0.00001 0.00000 0.00001 -3.10160 D19 0.04680 0.00000 0.00001 0.00000 0.00001 0.04681 D20 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D21 -3.12479 0.00000 0.00000 0.00000 0.00000 -3.12479 D22 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00276 D23 -3.13384 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -3.13899 D78 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D79 0.00222 -0.00000 -0.00000 0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 0.00000 -0.00000 0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 -0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 -0.00000 0.00000 -0.00000 0.00213 D86 -3.13455 -0.00000 -0.00001 0.00000 -0.00001 -3.13456 D87 3.13829 0.00000 0.00000 0.00000 0.00001 3.13829 D88 0.00160 0.00000 -0.00000 0.00000 0.00000 0.00160 D89 -3.03793 -0.00000 -0.00003 0.00001 -0.00002 -3.03795 D90 0.10443 -0.00000 -0.00003 0.00001 -0.00002 0.10441 D91 0.10931 -0.00000 -0.00003 0.00001 -0.00002 0.10928 D92 -3.03151 -0.00000 -0.00003 0.00001 -0.00003 -3.03154 D93 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000046 0.000004 NO Predicted change in Energy=-4.139738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721263 2.571820 2 9 0 -3.563302 -1.081500 1.750261 3 9 0 -7.003150 -1.086608 -1.416449 4 8 0 -0.861109 0.263004 -1.266425 5 7 0 -2.108783 2.032588 0.713260 6 7 0 1.543378 -1.030784 0.240100 7 7 0 -1.804670 2.730430 -0.400541 8 7 0 -3.487956 3.731870 0.714490 9 7 0 8.626436 0.976632 -1.667274 10 6 0 -1.548771 -0.219164 -0.143086 11 6 0 -0.888391 -1.573945 0.260458 12 6 0 -1.411871 0.799740 1.011137 13 6 0 -3.027572 -0.455756 -0.472381 14 6 0 -0.801923 -2.522871 -0.935996 15 6 0 0.473206 -1.397049 0.874663 16 6 0 -3.961895 -0.872436 0.475511 17 6 0 -3.506026 -0.265235 -1.770077 18 6 0 2.642916 -0.977249 1.065333 19 6 0 -5.298927 -1.091083 0.190674 20 6 0 -4.839361 -0.472341 -2.107385 21 6 0 -3.115095 2.640409 1.360345 22 6 0 2.394473 -1.319075 2.371413 23 6 0 -5.715845 -0.882085 -1.115278 24 6 0 3.936043 -0.568145 0.499413 25 6 0 -2.661437 3.737619 -0.355493 26 6 0 5.118844 -0.609071 1.251254 27 6 0 3.995100 -0.122694 -0.828443 28 6 0 6.325093 -0.212483 0.699460 29 6 0 5.196977 0.275518 -1.390836 30 6 0 6.371531 0.234060 -0.628596 31 6 0 7.614817 0.643502 -1.202009 32 1 0 -1.536544 -2.017190 1.023378 33 1 0 -0.351213 1.024848 1.150447 34 1 0 -1.821695 0.405577 1.941210 35 1 0 -0.139625 -2.106775 -1.696431 36 1 0 -1.790442 -2.680095 -1.375167 37 1 0 -0.406724 -3.491415 -0.618867 38 1 0 -1.041922 1.220481 -1.327644 39 1 0 -2.795743 0.047118 -2.527377 40 1 0 -5.987951 -1.412726 0.962348 41 1 0 -5.199581 -0.321590 -3.118692 42 1 0 -3.531518 2.262189 2.283738 43 1 0 3.077078 -1.351405 3.208468 44 1 0 -2.680750 4.500100 -1.121958 45 1 0 5.103980 -0.961215 2.277594 46 1 0 3.079649 -0.093539 -1.408880 47 1 0 7.235631 -0.248711 1.287998 48 1 0 5.233708 0.620628 -2.418716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608807 4.267310 6.290360 0.000000 5 N 5.067113 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325537 8.705769 3.118503 4.790241 7 N 5.927962 4.716943 6.528863 2.779974 1.349082 8 N 7.147262 4.924127 6.333658 4.780939 2.188533 9 N 9.349039 12.825957 15.767176 9.522787 11.046580 10 C 3.857082 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665056 2.951953 6.380743 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905473 14 C 3.915698 4.113240 6.383487 2.806026 5.017981 15 C 1.748712 4.142420 7.825693 3.020005 4.295944 16 C 5.219832 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244769 9.960812 4.387882 5.635753 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947531 3.769023 6.059555 4.199098 1.341949 22 C 1.711967 5.994777 10.134952 5.131827 5.853412 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620258 11.117791 5.178963 6.584031 25 C 7.067924 5.335867 6.576418 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546684 7.714039 27 C 4.969549 8.043536 11.056057 4.891151 6.654283 28 C 6.078417 9.981971 13.523433 7.465407 8.727589 29 C 6.287438 9.404812 12.275959 6.059377 7.803118 30 C 6.763993 10.300028 13.462800 7.260768 8.772173 31 C 8.189153 11.689392 14.721557 8.484707 10.007309 32 H 2.771178 2.347685 6.058261 3.301317 4.101748 33 H 3.279894 3.887673 7.436092 2.584892 2.072613 34 H 3.390630 2.298055 6.352005 3.351413 2.058505 35 H 4.375475 4.965123 6.944574 2.514219 5.178660 36 H 4.786859 3.932791 5.450985 3.088254 5.164519 37 H 3.825533 4.624331 7.066263 3.836855 5.931793 38 H 5.200380 4.596736 6.392714 0.976322 2.441926 39 H 6.453554 4.490114 4.496863 2.319356 3.862090 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849647 3.386129 6.079314 4.871497 2.131500 43 H 2.447902 6.803959 11.093736 6.175784 6.676124 44 H 8.004262 6.338991 7.069737 4.613561 3.127905 45 H 4.436945 8.684142 12.658763 7.045642 7.964543 46 H 4.894649 7.421930 10.131588 3.959418 5.995308 47 H 6.780632 10.840857 14.517541 8.505536 9.636012 48 H 7.110596 9.882560 12.395963 6.213088 8.106484 6 7 8 9 10 6 N 0.000000 7 N 5.076079 0.000000 8 N 6.944223 2.253803 0.000000 9 N 7.605097 10.653093 12.650005 0.000000 10 C 3.219774 2.971847 4.484032 10.357988 0.000000 11 C 2.491774 4.450184 5.925838 10.037605 1.560251 12 C 3.560732 2.423776 3.604929 10.390995 1.545683 13 C 4.661745 3.413566 4.376851 11.802347 1.533383 14 C 3.018272 5.374885 7.004331 10.083415 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512579 4.289724 4.634799 12.902583 2.575382 17 C 5.488476 3.707325 4.706405 12.196288 2.545599 18 C 1.375811 5.972996 7.738635 6.862019 4.427777 19 C 6.842749 5.211846 5.178308 14.200111 3.864622 20 C 6.823628 4.730794 5.240674 13.550679 3.840644 21 C 6.036056 2.196824 1.321908 12.239207 3.590380 22 C 2.313000 6.458717 7.928455 7.772942 4.804340 23 C 7.386168 5.372002 5.440599 14.472752 4.330026 24 C 2.450739 6.681789 8.582083 5.392648 5.533333 25 C 6.385363 1.323068 1.352047 11.694438 4.115735 26 C 3.739550 7.862299 9.654475 4.830679 6.822998 27 C 2.824420 6.477712 8.557712 4.833367 5.586907 28 C 4.872928 8.715721 10.576109 3.508789 7.918818 29 C 4.208939 7.485342 9.581588 3.511291 6.877988 30 C 5.066115 8.551850 10.547419 2.591305 7.948102 31 C 6.461059 9.681134 11.682575 1.162248 9.264819 32 H 3.327528 4.963803 6.079072 10.931091 2.143289 33 H 2.940039 2.725273 4.166195 9.409572 2.157530 34 H 4.034925 3.299853 3.917332 11.068455 2.192961 35 H 2.782159 5.277335 7.149380 9.292582 2.821640 36 H 4.055080 5.497626 6.954245 11.043927 2.762718 37 H 3.255062 6.380695 7.965404 10.132156 3.498323 38 H 3.769588 1.929055 4.057150 9.677394 1.932008 39 H 5.258210 3.564523 4.956436 11.492169 2.703829 40 H 7.575516 6.043430 5.725231 15.040088 4.727884 41 H 7.566502 5.313059 5.835537 13.962477 4.710960 42 H 6.385506 3.225927 2.150441 12.848307 3.997233 43 H 3.356522 7.315586 8.669445 7.745192 5.823518 44 H 7.091483 2.102305 2.148093 11.855996 4.950860 45 H 4.102939 8.278291 9.914116 5.632489 7.118246 46 H 2.440838 5.731328 7.891507 5.654987 4.800030 47 H 5.840503 9.667135 11.452915 3.488472 8.900258 48 H 4.838905 7.619912 9.775696 3.493138 7.203177 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834280 4.483823 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670694 4.427406 5.898385 4.273310 2.218158 19 C 4.437438 4.399724 2.449967 4.852056 5.820565 20 C 4.736072 4.805315 2.440510 4.677363 6.162067 21 C 4.891702 2.531991 3.598997 6.106014 5.423362 22 C 3.911302 4.563768 6.183127 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183719 6.521458 24 C 4.933953 5.543749 7.031994 5.322563 3.580381 25 C 5.633454 3.472783 4.210952 6.556562 6.140366 26 C 6.164376 6.685256 8.328176 6.595619 4.727016 27 C 5.209637 5.785350 7.039576 5.365058 4.114399 28 C 7.353955 7.809120 9.428931 7.668571 5.973146 29 C 6.571072 7.051323 8.307920 6.635109 5.499453 30 C 7.534306 7.974338 9.425677 7.691138 6.301630 31 C 8.908447 9.295350 10.723860 8.996566 7.712264 32 H 1.094813 2.819715 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230137 3.107017 35 H 2.161937 4.171015 3.544629 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771428 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934119 40 H 5.150161 5.083099 3.426089 5.633029 6.461771 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078948 2.872485 3.903509 6.380766 5.604760 43 H 4.946233 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010264 7.272323 6.979277 45 H 6.352384 6.867401 8.598836 6.902581 4.858212 46 H 4.552322 5.179593 6.189214 4.603463 3.702331 47 H 8.295289 8.715228 10.415140 8.644087 6.871675 48 H 7.033791 7.480621 8.555440 6.964832 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808524 0.000000 19 C 1.384411 2.782277 7.990672 0.000000 20 C 2.757058 1.390845 8.142821 2.423865 0.000000 21 C 3.720226 4.288955 6.806553 4.478982 4.968647 22 C 6.648108 7.285493 1.372740 7.999750 8.550143 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903834 7.786317 1.469629 9.254915 9.154905 25 C 4.861520 4.328652 7.237740 5.529107 5.053340 26 C 9.117618 9.145221 2.510049 10.482706 10.510233 27 C 8.097912 7.561342 2.478922 9.399750 8.933400 28 C 10.310568 10.136682 3.778513 11.668275 11.514814 29 C 9.417324 8.728030 3.758380 10.701999 10.089639 30 C 10.450985 9.955823 4.270742 11.773988 11.330045 31 C 11.795440 11.172362 5.699779 13.103936 12.536800 32 H 2.737325 3.840781 4.307101 3.963154 4.805917 33 H 4.134278 4.488499 3.602838 5.466096 5.744433 34 H 2.891721 4.130450 4.755220 4.170792 5.125248 35 H 4.566253 3.837884 4.079914 5.586698 4.992772 36 H 3.377551 2.988434 5.339511 4.157678 3.834870 37 H 4.549280 4.619436 4.296261 5.509137 5.565856 38 H 4.019691 2.911170 4.912676 5.076486 4.230152 39 H 3.350049 1.084237 6.598174 3.866425 2.150025 40 H 2.152632 3.865596 8.642459 1.083369 3.409815 41 H 3.841040 2.165656 8.912952 3.399102 1.084079 42 H 3.644282 4.777232 7.078283 4.330022 5.335735 43 H 7.566083 8.324839 2.218450 8.906868 9.576066 44 H 5.749555 4.879504 7.945250 6.311829 5.509613 45 H 9.243672 9.539404 2.743478 10.610965 10.878284 46 H 7.330822 6.597807 2.663345 8.588027 7.958776 47 H 11.244277 11.168496 4.655468 12.610664 12.545281 48 H 9.755250 8.808430 4.626447 10.985229 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029967 8.838847 0.000000 24 C 7.794522 2.538645 9.791053 0.000000 25 C 2.086570 7.652999 5.590022 7.924469 0.000000 26 C 8.852614 3.030027 11.093489 1.402127 9.055834 27 C 7.936019 3.772587 9.744813 1.401826 7.709421 28 C 9.883973 4.412454 12.195320 2.423649 9.872890 29 C 9.069303 4.954925 10.977507 2.423791 8.649436 30 C 9.987116 5.218168 12.148551 2.801346 9.692472 31 C 11.210901 6.623674 13.417954 4.230402 10.765293 32 H 4.929361 4.213960 4.829997 5.685374 6.023662 33 H 3.208292 3.810974 6.127738 4.619744 3.868348 34 H 2.646651 4.575540 5.115134 6.014853 4.133100 35 H 6.382245 4.856900 5.738626 4.878543 6.504967 36 H 6.127438 5.779511 4.325410 6.384905 6.556327 37 H 6.989407 4.637622 5.936479 5.353100 7.577072 38 H 3.679610 5.651653 5.129467 5.596200 3.147045 39 H 4.684178 7.266565 3.374083 7.406547 4.284264 40 H 4.983934 8.500545 2.161516 9.970621 6.271240 41 H 5.760234 9.423688 2.143443 9.829095 5.527624 42 H 1.081255 6.924630 5.119674 8.182852 3.146343 43 H 7.595600 1.080581 9.809716 2.947931 8.457573 44 H 3.131922 8.474923 6.178977 8.491048 1.081304 45 H 9.020323 2.734647 11.339596 2.163448 9.450602 46 H 7.315595 4.032620 8.835650 2.144818 6.981938 47 H 10.746617 5.075065 13.187783 3.407519 10.795547 48 H 9.384206 5.896528 11.128782 3.407726 8.735321 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133306 8.072623 7.511674 8.386584 33 H 5.709762 4.911547 6.804957 6.148335 6.998973 34 H 7.048165 6.464143 8.264024 7.770534 8.588496 35 H 6.211559 4.667540 7.149910 5.852182 7.001066 36 H 7.676292 6.349149 8.732416 7.586825 8.698705 37 H 6.506702 5.546914 7.603075 6.796116 7.734598 38 H 6.924812 5.236880 7.774024 6.310373 7.511390 39 H 8.794847 7.002196 9.678301 8.076352 9.363719 40 H 11.139579 10.224109 12.374197 11.553799 12.569797 41 H 11.209326 9.477709 12.141183 10.556063 11.849049 42 H 9.172727 8.486655 10.285267 9.676569 10.519761 43 H 2.924134 4.318466 4.259328 5.319254 5.300017 44 H 9.621301 8.125475 10.326239 8.943040 10.019296 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314873 3.267286 0.000000 34 H 9.949080 2.606440 1.780764 0.000000 35 H 8.242563 3.058884 4.237516 4.730085 0.000000 36 H 9.976731 2.501385 4.709215 4.529979 1.776824 37 H 9.043380 2.479274 4.850792 4.872646 1.774743 38 H 8.676856 4.031684 2.579978 3.457965 3.467099 39 H 10.511519 4.295907 4.523060 4.587541 3.519188 40 H 13.926515 4.492675 6.144100 4.649955 6.461712 41 H 12.992840 5.783567 6.598873 6.127112 5.550934 42 H 11.790308 4.886872 3.595789 2.547121 6.814289 43 H 6.634987 5.148145 4.651366 5.356389 5.914034 44 H 10.994474 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913885 7.067266 6.678366 46 H 4.599323 5.561075 4.423998 5.957801 3.807825 47 H 2.672071 8.952575 7.694224 9.104391 8.170289 48 H 2.674057 8.040050 6.640305 8.296620 6.069030 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807058 0.000000 39 H 3.126645 4.676648 2.427350 0.000000 40 H 4.968831 6.162084 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391018 7.161941 4.508362 5.347405 4.613582 43 H 6.816735 5.600447 6.645079 8.327413 9.339356 44 H 7.239611 8.323977 3.672051 4.670918 7.088259 45 H 7.989384 6.720064 7.451822 9.301080 11.178760 46 H 5.514453 4.931985 4.326730 5.982562 9.464901 47 H 9.719777 8.518031 8.804431 10.736529 13.278709 48 H 7.830865 7.208525 6.397952 8.050639 11.895030 41 42 43 44 45 41 H 0.000000 42 H 6.216479 0.000000 43 H 10.468838 7.588591 0.000000 44 H 5.794839 4.163030 9.281448 0.000000 45 H 11.648708 9.217493 2.264312 10.098759 0.000000 46 H 8.457016 7.930473 4.785618 7.373332 4.294283 47 H 13.193132 11.100793 4.711445 11.255830 2.455789 48 H 10.499108 10.081516 6.340755 8.909013 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757872 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6981606573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3392 3177. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 -0.000001371 -0.000000838 2 9 0.000000166 -0.000001163 -0.000000323 3 9 -0.000000022 0.000000361 -0.000000127 4 8 -0.000000070 0.000000652 0.000000279 5 7 -0.000000077 -0.000000485 0.000001278 6 7 0.000000076 -0.000000003 -0.000000509 7 7 -0.000000200 0.000000064 0.000001669 8 7 -0.000000169 -0.000000579 0.000002331 9 7 -0.000000118 0.000001427 0.000000056 10 6 -0.000000037 -0.000000003 -0.000000023 11 6 0.000000066 -0.000000200 -0.000000739 12 6 0.000000000 -0.000000630 0.000000574 13 6 -0.000000028 0.000000059 0.000000019 14 6 0.000000089 0.000000452 -0.000001267 15 6 0.000000260 -0.000000488 -0.000000831 16 6 0.000000055 -0.000000483 -0.000000253 17 6 -0.000000081 0.000000743 0.000000132 18 6 0.000000055 -0.000000433 -0.000000786 19 6 0.000000105 -0.000000408 -0.000000223 20 6 -0.000000100 0.000000863 0.000000080 21 6 -0.000000069 -0.000000979 0.000001679 22 6 0.000000229 -0.000001166 -0.000000845 23 6 -0.000000019 0.000000268 -0.000000070 24 6 0.000000044 -0.000000043 -0.000000516 25 6 -0.000000238 0.000000056 0.000002178 26 6 0.000000082 -0.000000403 -0.000000589 27 6 -0.000000022 0.000000680 -0.000000253 28 6 0.000000084 -0.000000009 -0.000000492 29 6 -0.000000097 0.000001037 -0.000000064 30 6 -0.000000026 0.000000718 -0.000000241 31 6 -0.000000268 0.000001006 0.000000026 32 1 0.000000166 -0.000000641 -0.000000956 33 1 0.000000005 -0.000000659 0.000000626 34 1 0.000000092 -0.000001165 0.000000393 35 1 0.000000015 0.000000903 -0.000001082 36 1 0.000000077 0.000000639 -0.000001291 37 1 0.000000156 0.000000316 -0.000001822 38 1 -0.000000161 0.000000624 0.000000769 39 1 -0.000000165 0.000001204 0.000000245 40 1 0.000000131 -0.000000869 -0.000000366 41 1 -0.000000172 0.000001388 0.000000181 42 1 0.000000018 -0.000001441 0.000001468 43 1 0.000000286 -0.000001578 -0.000000820 44 1 -0.000000328 0.000000455 0.000002653 45 1 0.000000187 -0.000000954 -0.000000758 46 1 -0.000000046 0.000000933 -0.000000154 47 1 0.000000078 -0.000000298 -0.000000505 48 1 -0.000000188 0.000001601 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002653 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000021 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= -1.32D-11 DEPred=-4.14D-11 R= 3.19D-01 Trust test= 3.19D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.18073615D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 -0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 -0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87441 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.796881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721286 2.571815 2 9 0 -3.563299 -1.081493 1.750266 3 9 0 -7.003158 -1.086598 -1.416432 4 8 0 -0.861111 0.262989 -1.266435 5 7 0 -2.108769 2.032587 0.713248 6 7 0 1.543374 -1.030788 0.240099 7 7 0 -1.804658 2.730421 -0.400559 8 7 0 -3.487927 3.731881 0.714482 9 7 0 8.626424 0.976671 -1.667257 10 6 0 -1.548771 -0.219171 -0.143091 11 6 0 -0.888394 -1.573954 0.260456 12 6 0 -1.411862 0.799736 1.011127 13 6 0 -3.027573 -0.455759 -0.472381 14 6 0 -0.801930 -2.522883 -0.935996 15 6 0 0.473204 -1.397061 0.874661 16 6 0 -3.961895 -0.872432 0.475516 17 6 0 -3.506032 -0.265241 -1.770076 18 6 0 2.642912 -0.977258 1.065331 19 6 0 -5.298929 -1.091074 0.190685 20 6 0 -4.839368 -0.472343 -2.107378 21 6 0 -3.115070 2.640419 1.360338 22 6 0 2.394471 -1.319094 2.371410 23 6 0 -5.715850 -0.882079 -1.115267 24 6 0 3.936038 -0.568145 0.499415 25 6 0 -2.661416 3.737618 -0.355509 26 6 0 5.118840 -0.609080 1.251253 27 6 0 3.995092 -0.122677 -0.828435 28 6 0 6.325088 -0.212482 0.699463 29 6 0 5.196968 0.275545 -1.390825 30 6 0 6.371523 0.234078 -0.628587 31 6 0 7.614807 0.643531 -1.201996 32 1 0 -1.536549 -2.017195 1.023377 33 1 0 -0.351202 1.024839 1.150433 34 1 0 -1.821685 0.405578 1.941202 35 1 0 -0.139629 -2.106792 -1.696431 36 1 0 -1.790448 -2.680104 -1.375167 37 1 0 -0.406736 -3.491427 -0.618863 38 1 0 -1.041920 1.220466 -1.327658 39 1 0 -2.795749 0.047106 -2.527380 40 1 0 -5.987952 -1.412711 0.962362 41 1 0 -5.199592 -0.321595 -3.118685 42 1 0 -3.531488 2.262208 2.283737 43 1 0 3.077076 -1.351428 3.208464 44 1 0 -2.680729 4.500095 -1.121978 45 1 0 5.103978 -0.961238 2.277588 46 1 0 3.079640 -0.093515 -1.408871 47 1 0 7.235627 -0.248717 1.287999 48 1 0 5.233696 0.620669 -2.418700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429947 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608814 4.267310 6.290360 0.000000 5 N 5.067123 3.590063 6.182224 2.933815 0.000000 6 N 2.560281 5.325531 8.705769 3.118501 4.790228 7 N 5.927974 4.716943 6.528862 2.779973 1.349082 8 N 7.147270 4.924134 6.333670 4.780942 2.188533 9 N 9.349038 12.825944 15.767176 9.522779 11.046544 10 C 3.857087 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101155 6.359230 2.388828 3.834250 12 C 3.665065 2.951953 6.380743 2.403895 1.447180 13 C 5.008229 2.370380 4.134545 2.416750 2.905475 14 C 3.915693 4.113243 6.383491 2.806024 5.017981 15 C 1.748711 4.142417 7.825693 3.020008 4.295942 16 C 5.219830 1.351878 3.588121 3.733421 3.453944 17 C 6.246787 3.614188 3.609651 2.743773 3.660499 18 C 2.536637 6.244761 9.960811 4.387883 5.635742 19 C 6.524275 2.333408 2.342486 4.863221 4.495270 20 C 7.390013 4.108629 2.353020 4.132122 4.656906 21 C 5.947539 3.769029 6.059566 4.199100 1.341949 22 C 1.711967 5.994772 10.134950 5.131833 5.853412 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620249 11.117790 5.178961 6.584012 25 C 7.067935 5.335870 6.576423 4.017952 2.086814 26 C 4.704571 8.709290 12.421248 6.546684 7.714025 27 C 4.969549 8.043525 11.056056 4.891143 6.654252 28 C 6.078417 9.981961 13.523432 7.465405 8.727569 29 C 6.287438 9.404800 12.275958 6.059368 7.803083 30 C 6.763992 10.300016 13.462799 7.260762 8.772143 31 C 8.189152 11.689380 14.721556 8.484700 10.007275 32 H 2.771177 2.347684 6.058258 3.301317 4.101749 33 H 3.279905 3.887672 7.436093 2.584893 2.072613 34 H 3.390637 2.298054 6.352004 3.351413 2.058506 35 H 4.375470 4.965126 6.944583 2.514218 5.178660 36 H 4.786855 3.932797 5.450991 3.088249 5.164519 37 H 3.825525 4.624332 7.066265 3.836854 5.931793 38 H 5.200390 4.596736 6.392713 0.976322 2.441926 39 H 6.453558 4.490113 4.496863 2.319356 3.862091 40 H 6.927116 2.570883 2.606847 5.836095 5.194246 41 H 8.345641 5.192454 2.595332 4.753418 5.457020 42 H 5.849652 3.386139 6.079329 4.871500 2.131499 43 H 2.447902 6.803954 11.093733 6.175790 6.676125 44 H 8.004272 6.338993 7.069741 4.613561 3.127905 45 H 4.436944 8.684136 12.658761 7.045645 7.964538 46 H 4.894649 7.421919 10.131588 3.959406 5.995272 47 H 6.780631 10.840848 14.517540 8.505535 9.635996 48 H 7.110596 9.882548 12.395963 6.213076 8.106442 6 7 8 9 10 6 N 0.000000 7 N 5.076068 0.000000 8 N 6.944209 2.253803 0.000000 9 N 7.605097 10.653058 12.649954 0.000000 10 C 3.219769 2.971846 4.484035 10.357978 0.000000 11 C 2.491774 4.450183 5.925841 10.037606 1.560251 12 C 3.560720 2.423776 3.604929 10.390969 1.545683 13 C 4.661743 3.413565 4.376859 11.802341 1.533383 14 C 3.018277 5.374883 7.004336 10.083426 2.548245 15 C 1.296953 4.883743 6.482457 8.864026 2.551788 16 C 5.512575 4.289724 4.634808 12.902575 2.575382 17 C 5.488475 3.707323 4.706415 12.196286 2.545599 18 C 1.375811 5.972989 7.738621 6.862019 4.427774 19 C 6.842747 5.211845 5.178319 14.200105 3.864622 20 C 6.823629 4.730792 5.240685 13.550679 3.840645 21 C 6.036042 2.196824 1.321908 12.239161 3.590383 22 C 2.313000 6.458720 7.928452 7.772941 4.804341 23 C 7.386167 5.372001 5.440611 14.472749 4.330026 24 C 2.450739 6.681773 8.582058 5.392648 5.533328 25 C 6.385351 1.323068 1.352047 11.694394 4.115736 26 C 3.739549 7.862289 9.654455 4.830678 6.822995 27 C 2.824421 6.477681 8.557673 4.833366 5.586897 28 C 4.872928 8.715704 10.576080 3.508789 7.918812 29 C 4.208939 7.485306 9.581543 3.511291 6.877977 30 C 5.066115 8.551822 10.547378 2.591305 7.948093 31 C 6.461059 9.681102 11.682528 1.162248 9.264809 32 H 3.327529 4.963803 6.079075 10.931092 2.143289 33 H 2.940022 2.725275 4.166193 9.409542 2.157530 34 H 4.034913 3.299853 3.917332 11.068429 2.192960 35 H 2.782163 5.277333 7.149384 9.292592 2.821640 36 H 4.055083 5.497622 6.954251 11.043937 2.762717 37 H 3.255071 6.380693 7.965408 10.132177 3.498323 38 H 3.769583 1.929053 4.057152 9.677378 1.932008 39 H 5.258211 3.564521 4.956444 11.492169 2.703829 40 H 7.575513 6.043430 5.725242 15.040081 4.727884 41 H 7.566503 5.313058 5.835548 13.962480 4.710960 42 H 6.385491 3.225927 2.150441 12.848260 3.997237 43 H 3.356522 7.315591 8.669443 7.745190 5.823520 44 H 7.091471 2.102305 2.148093 11.855950 4.950861 45 H 4.102938 8.278290 9.914106 5.632488 7.118245 46 H 2.440839 5.731290 7.891464 5.654987 4.800018 47 H 5.840502 9.667122 11.452889 3.488471 8.900254 48 H 4.838905 7.619867 9.775641 3.493137 7.203165 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834284 4.483821 17 C 3.561996 3.640716 1.396149 3.620055 4.910189 18 C 3.670693 4.427396 5.898383 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852060 5.820564 20 C 4.736072 4.805315 2.440510 4.677366 6.162067 21 C 4.891704 2.531991 3.599005 6.106018 5.423360 22 C 3.911301 4.563768 6.183126 4.754473 2.436720 23 C 5.067113 5.086685 2.796763 5.183723 6.521457 24 C 4.933953 5.543734 7.031991 5.322569 3.580381 25 C 5.633455 3.472783 4.210955 6.556563 6.140365 26 C 6.164376 6.685245 8.328174 6.595621 4.727016 27 C 5.209638 5.785325 7.039570 5.365070 4.114400 28 C 7.353955 7.809105 9.428927 7.668576 5.973146 29 C 6.571073 7.051297 8.307913 6.635121 5.499453 30 C 7.534306 7.974316 9.425671 7.691148 6.301629 31 C 8.908447 9.295325 10.723853 8.996576 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140371 2.573188 34 H 2.759436 1.090117 2.832217 4.230137 3.107014 35 H 2.161937 4.171013 3.544634 1.090888 2.736749 36 H 2.170837 4.236392 2.700595 1.093050 3.439774 37 H 2.163770 4.699068 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735699 3.771426 3.741290 39 H 3.746714 3.873322 2.128294 3.621140 4.934120 40 H 5.150161 5.083099 3.426089 5.633034 6.461769 41 H 5.619023 5.714860 3.426162 5.380449 7.020259 42 H 5.078951 2.872485 3.903519 6.380773 5.604756 43 H 4.946233 5.441174 7.184538 5.796166 3.496981 44 H 6.482103 4.455649 5.010266 7.272323 6.979276 45 H 6.352382 6.867396 8.598835 6.902579 4.858211 46 H 4.552323 5.179563 6.189207 4.603479 3.702331 47 H 8.295288 8.715215 10.415137 8.644090 6.871674 48 H 7.033793 7.480590 8.555433 6.964848 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631918 6.808524 0.000000 19 C 1.384410 2.782277 7.990669 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720235 4.288964 6.806538 4.478992 4.968657 22 C 6.648105 7.285495 1.372740 7.999746 8.550143 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903828 7.786317 1.469629 9.254911 9.154905 25 C 4.861523 4.328655 7.237730 5.529111 5.053345 26 C 9.117614 9.145221 2.510049 10.482702 10.510234 27 C 8.097905 7.561340 2.478921 9.399745 8.933400 28 C 10.310563 10.136682 3.778513 11.668271 11.514815 29 C 9.417316 8.728028 3.758380 10.701993 10.089639 30 C 10.450977 9.955822 4.270741 11.773983 11.330045 31 C 11.795432 11.172360 5.699778 13.103930 12.536800 32 H 2.737323 3.840779 4.307101 3.963152 4.805914 33 H 4.134278 4.488499 3.602826 5.466096 5.744434 34 H 2.891720 4.130449 4.755209 4.170791 5.125247 35 H 4.566259 3.837890 4.079915 5.586704 4.992780 36 H 3.377556 2.988434 5.339513 4.157685 3.834873 37 H 4.549281 4.619437 4.296267 5.509139 5.565858 38 H 4.019691 2.911169 4.912675 5.076486 4.230151 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642455 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644294 4.777242 7.078266 4.330036 5.335748 43 H 7.566079 8.324841 2.218450 8.906864 9.576067 44 H 5.749558 4.879506 7.945241 6.311832 5.509616 45 H 9.243668 9.539406 2.743478 10.610961 10.878285 46 H 7.330814 6.597805 2.663345 8.588022 7.958776 47 H 11.244271 11.168497 4.655468 12.610660 12.545282 48 H 9.755241 8.808427 4.626447 10.985224 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859668 0.000000 23 C 5.029978 8.838846 0.000000 24 C 7.794498 2.538645 9.791052 0.000000 25 C 2.086570 7.653000 5.590027 7.924449 0.000000 26 C 8.852594 3.030027 11.093487 1.402127 9.055819 27 C 7.935983 3.772587 9.744812 1.401826 7.709386 28 C 9.883946 4.412454 12.195318 2.423649 9.872867 29 C 9.069261 4.954924 10.977505 2.423791 8.649395 30 C 9.987078 5.218167 12.148549 2.801345 9.692437 31 C 11.210859 6.623672 13.417951 4.230402 10.765253 32 H 4.929365 4.213959 4.829994 5.685375 6.023663 33 H 3.208290 3.810974 6.127739 4.619724 3.868348 34 H 2.646651 4.575537 5.115133 6.014837 4.133100 35 H 6.382249 4.856898 5.738634 4.878548 6.504968 36 H 6.127445 5.779510 4.325416 6.384909 6.556328 37 H 6.989410 4.637620 5.936481 5.353112 7.577073 38 H 3.679611 5.651659 5.129467 5.596194 3.147045 39 H 4.684185 7.266568 3.374083 7.406549 4.284268 40 H 4.983944 8.500540 2.161516 9.970616 6.271245 41 H 5.760243 9.423689 2.143443 9.829097 5.527629 42 H 1.081255 6.924622 5.119688 8.182826 3.146343 43 H 7.595597 1.080581 9.809714 2.947931 8.457576 44 H 3.131922 8.474925 6.178981 8.491029 1.081304 45 H 9.020312 2.734647 11.339595 2.163448 9.450598 46 H 7.315555 4.032620 8.835648 2.144818 6.981896 47 H 10.746593 5.075064 13.187782 3.407519 10.795529 48 H 9.384157 5.896528 11.128780 3.407725 8.735269 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133307 8.072623 7.511676 8.386585 33 H 5.709748 4.911516 6.804939 6.148303 6.998946 34 H 7.048153 6.464120 8.264008 7.770509 8.588474 35 H 6.211560 4.667552 7.149914 5.852195 7.001075 36 H 7.676294 6.349159 8.732421 7.586836 8.698713 37 H 6.506708 5.546935 7.603086 6.796138 7.734615 38 H 6.924810 5.236864 7.774019 6.310355 7.511378 39 H 8.794849 7.002196 9.678304 8.076352 9.363719 40 H 11.139574 10.224104 12.374191 11.553792 12.569791 41 H 11.209328 9.477711 12.141186 10.556066 11.849052 42 H 9.172704 8.486618 10.285237 9.676527 10.519722 43 H 2.924133 4.318465 4.259327 5.319252 5.300016 44 H 9.621288 8.125439 10.326217 8.942997 10.019261 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314843 3.267286 0.000000 34 H 9.949055 2.606441 1.780764 0.000000 35 H 8.242573 3.058884 4.237512 4.730084 0.000000 36 H 9.976741 2.501385 4.709213 4.529980 1.776824 37 H 9.043399 2.479273 4.850789 4.872645 1.774744 38 H 8.676840 4.031684 2.579980 3.457965 3.467098 39 H 10.511519 4.295904 4.523060 4.587540 3.519194 40 H 13.926507 4.492673 6.144100 4.649955 6.461719 41 H 12.992843 5.783564 6.598873 6.127111 5.550942 42 H 11.790264 4.886878 3.595786 2.547121 6.814294 43 H 6.634985 5.148144 4.651369 5.356388 5.914031 44 H 10.994432 6.956059 4.761087 5.185180 7.101981 45 H 4.581163 6.839933 5.913880 7.067259 6.678363 46 H 4.599323 5.561077 4.423961 5.957774 3.807842 47 H 2.672070 8.952575 7.694209 9.104377 8.170291 48 H 2.674057 8.040052 6.640268 8.296591 6.069047 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972027 4.807057 0.000000 39 H 3.126643 4.676648 2.427349 0.000000 40 H 4.968839 6.162086 6.053185 4.949699 0.000000 41 H 4.497185 6.266452 4.782464 2.502807 4.297323 42 H 6.391028 7.161947 4.508364 5.347413 4.613597 43 H 6.816733 5.600444 6.645087 8.327417 9.339350 44 H 7.239610 8.323977 3.672051 4.670920 7.088262 45 H 7.989382 6.720063 7.451825 9.301084 11.178754 46 H 5.514466 4.932011 4.326708 5.982560 9.464895 47 H 9.719780 8.518039 8.804427 10.736532 13.278703 48 H 7.830879 7.208552 6.397928 8.050638 11.895024 41 42 43 44 45 41 H 0.000000 42 H 6.216491 0.000000 43 H 10.468840 7.588584 0.000000 44 H 5.794842 4.163030 9.281453 0.000000 45 H 11.648710 9.217478 2.264312 10.098756 0.000000 46 H 8.457018 7.930434 4.785618 7.373290 4.294283 47 H 13.193135 11.100765 4.711444 11.255812 2.455789 48 H 10.499111 10.081469 6.340754 8.908959 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757868 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6985048360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3337 3021. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3060 1935. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000282 -0.000001367 -0.000000858 2 9 0.000000170 -0.000001180 -0.000000252 3 9 -0.000000060 0.000000356 -0.000000158 4 8 -0.000000070 0.000000641 0.000000296 5 7 -0.000000079 -0.000000389 0.000001264 6 7 0.000000012 -0.000000147 -0.000000521 7 7 -0.000000196 0.000000088 0.000001675 8 7 -0.000000261 -0.000000700 0.000002317 9 7 -0.000000227 0.000001343 0.000000102 10 6 -0.000000055 -0.000000001 -0.000000013 11 6 0.000000126 -0.000000272 -0.000000793 12 6 0.000000046 -0.000000696 0.000000571 13 6 0.000000001 0.000000060 0.000000062 14 6 0.000000041 0.000000503 -0.000001227 15 6 0.000000127 -0.000000331 -0.000000873 16 6 0.000000164 -0.000000436 -0.000000341 17 6 -0.000000087 0.000000763 0.000000120 18 6 0.000000215 -0.000000385 -0.000000605 19 6 -0.000000045 -0.000000436 -0.000000301 20 6 -0.000000062 0.000000873 0.000000044 21 6 -0.000000126 -0.000000885 0.000001625 22 6 0.000000183 -0.000001144 -0.000000838 23 6 0.000000016 0.000000241 0.000000055 24 6 0.000000024 -0.000000063 -0.000000485 25 6 -0.000000104 0.000000021 0.000002232 26 6 0.000000008 -0.000000380 -0.000000595 27 6 -0.000000073 0.000000612 -0.000000149 28 6 0.000000024 -0.000000051 -0.000000348 29 6 -0.000000240 0.000001037 -0.000000189 30 6 -0.000000141 0.000000647 -0.000000116 31 6 0.000000233 0.000001213 -0.000000213 32 1 0.000000171 -0.000000665 -0.000000938 33 1 0.000000017 -0.000000663 0.000000615 34 1 0.000000086 -0.000001137 0.000000392 35 1 0.000000017 0.000000899 -0.000001091 36 1 0.000000068 0.000000625 -0.000001308 37 1 0.000000172 0.000000287 -0.000001836 38 1 -0.000000174 0.000000658 0.000000761 39 1 -0.000000176 0.000001216 0.000000232 40 1 0.000000157 -0.000000874 -0.000000352 41 1 -0.000000168 0.000001392 0.000000186 42 1 -0.000000000 -0.000001460 0.000001484 43 1 0.000000244 -0.000001587 -0.000000875 44 1 -0.000000352 0.000000467 0.000002666 45 1 0.000000205 -0.000000937 -0.000000768 46 1 -0.000000083 0.000000931 -0.000000203 47 1 0.000000124 -0.000000287 -0.000000496 48 1 -0.000000155 0.000001599 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000044 Search for a local minimum. Step number 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= 1.36D-12 DEPred=-1.80D-12 R=-7.59D-01 Trust test=-7.59D-01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.28023587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 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0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.090800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742534 -1.721192 2.571834 2 9 0 -3.563314 -1.081523 1.750245 3 9 0 -7.003126 -1.086640 -1.416505 4 8 0 -0.861104 0.263055 -1.266392 5 7 0 -2.108829 2.032592 0.713303 6 7 0 1.543391 -1.030767 0.240100 7 7 0 -1.804711 2.730459 -0.400481 8 7 0 -3.488048 3.731836 0.714530 9 7 0 8.626475 0.976509 -1.667323 10 6 0 -1.548774 -0.219138 -0.143068 11 6 0 -0.888380 -1.573918 0.260463 12 6 0 -1.411898 0.799752 1.011169 13 6 0 -3.027567 -0.455744 -0.472384 14 6 0 -0.801905 -2.522831 -0.936001 15 6 0 0.473215 -1.397013 0.874668 16 6 0 -3.961895 -0.872449 0.475492 17 6 0 -3.506010 -0.265213 -1.770083 18 6 0 2.642927 -0.977221 1.065334 19 6 0 -5.298921 -1.091111 0.190638 20 6 0 -4.839337 -0.472333 -2.107408 21 6 0 -3.115172 2.640374 1.360375 22 6 0 2.394478 -1.319017 2.371421 23 6 0 -5.715827 -0.882103 -1.115316 24 6 0 3.936059 -0.568144 0.499406 25 6 0 -2.661505 3.737625 -0.355435 26 6 0 5.118853 -0.609027 1.251261 27 6 0 3.995129 -0.122766 -0.828474 28 6 0 6.325107 -0.212470 0.699456 29 6 0 5.197011 0.275415 -1.390878 30 6 0 6.371558 0.233998 -0.628624 31 6 0 7.614851 0.643406 -1.202050 32 1 0 -1.536529 -2.017175 1.023379 33 1 0 -0.351245 1.024876 1.150489 34 1 0 -1.821722 0.405572 1.941235 35 1 0 -0.139615 -2.106720 -1.696434 36 1 0 -1.790422 -2.680065 -1.375169 37 1 0 -0.406691 -3.491372 -0.618881 38 1 0 -1.041932 1.220530 -1.327603 39 1 0 -2.795722 0.047160 -2.527371 40 1 0 -5.987949 -1.412773 0.962300 41 1 0 -5.199549 -0.321575 -3.118717 42 1 0 -3.531604 2.262128 2.283753 43 1 0 3.077082 -1.351338 3.208478 44 1 0 -2.680822 4.500118 -1.121887 45 1 0 5.103979 -0.961110 2.277621 46 1 0 3.079683 -0.093642 -1.408921 47 1 0 7.235639 -0.248666 1.288005 48 1 0 5.233752 0.620467 -2.418777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429957 0.000000 3 F 8.735259 4.675536 0.000000 4 O 4.608782 4.267309 6.290361 0.000000 5 N 5.067080 3.590054 6.182219 2.933815 0.000000 6 N 2.560281 5.325556 8.705769 3.118508 4.790282 7 N 5.927927 4.716939 6.528865 2.779979 1.349082 8 N 7.147231 4.924103 6.333624 4.780934 2.188533 9 N 9.349041 12.825998 15.767178 9.522810 11.046693 10 C 3.857065 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101157 6.359228 2.388828 3.834250 12 C 3.665026 2.951952 6.380745 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905469 14 C 3.915714 4.113231 6.383469 2.806033 5.017981 15 C 1.748713 4.142432 7.825694 3.019996 4.295950 16 C 5.219834 1.351878 3.588121 3.733421 3.453936 17 C 6.246778 3.614188 3.609651 2.743774 3.660496 18 C 2.536637 6.244791 9.960815 4.387877 5.635786 19 C 6.524284 2.333409 2.342486 4.863221 4.495263 20 C 7.390009 4.108629 2.353020 4.132123 4.656902 21 C 5.947503 3.768999 6.059529 4.199092 1.341949 22 C 1.711967 5.994794 10.134957 5.131808 5.853410 23 C 7.483954 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620286 11.117793 5.178968 6.584090 25 C 7.067890 5.335854 6.576403 4.017950 2.086813 26 C 4.704571 8.709321 12.421250 6.546678 7.714074 27 C 4.969550 8.043573 11.056059 4.891179 6.654393 28 C 6.078418 9.981999 13.523434 7.465408 8.727644 29 C 6.287439 9.404852 12.275961 6.059407 7.803240 30 C 6.763994 10.300064 13.462802 7.260785 8.772268 31 C 8.189155 11.689431 14.721559 8.484729 10.007415 32 H 2.771182 2.347687 6.058268 3.301318 4.101742 33 H 3.279857 3.887675 7.436093 2.584887 2.072613 34 H 3.390603 2.298058 6.352013 3.351413 2.058505 35 H 4.375492 4.965113 6.944545 2.514223 5.178662 36 H 4.786871 3.932772 5.450963 3.088271 5.164517 37 H 3.825561 4.624328 7.066251 3.836859 5.931793 38 H 5.200351 4.596734 6.392712 0.976322 2.441928 39 H 6.453543 4.490114 4.496863 2.319359 3.862090 40 H 6.927129 2.570882 2.606849 5.836095 5.194238 41 H 8.345636 5.192454 2.595331 4.753419 5.457016 42 H 5.849623 3.386095 6.079278 4.871488 2.131499 43 H 2.447901 6.803977 11.093742 6.175762 6.676118 44 H 8.004227 6.338979 7.069723 4.613563 3.127904 45 H 4.436946 8.684158 12.658765 7.045625 7.964543 46 H 4.894650 7.421971 10.131592 3.959464 5.995446 47 H 6.780632 10.840882 14.517542 8.505531 9.636053 48 H 7.110598 9.882605 12.395965 6.213132 8.106634 6 7 8 9 10 6 N 0.000000 7 N 5.076116 0.000000 8 N 6.944267 2.253803 0.000000 9 N 7.605097 10.653209 12.650166 0.000000 10 C 3.219789 2.971850 4.484022 10.358021 0.000000 11 C 2.491774 4.450188 5.925831 10.037604 1.560251 12 C 3.560770 2.423776 3.604928 10.391077 1.545683 13 C 4.661753 3.413567 4.376829 11.802369 1.533382 14 C 3.018257 5.374892 7.004318 10.083380 2.548245 15 C 1.296953 4.883747 6.482464 8.864026 2.551787 16 C 5.512590 4.289723 4.634772 12.902610 2.575381 17 C 5.488475 3.707328 4.706381 12.196295 2.545598 18 C 1.375812 5.973022 7.738677 6.862020 4.427785 19 C 6.842757 5.211845 5.178276 14.200131 3.864622 20 C 6.823625 4.730797 5.240645 13.550679 3.840644 21 C 6.036100 2.196825 1.321908 12.239349 3.590370 22 C 2.313000 6.458707 7.928462 7.772945 4.804334 23 C 7.386169 5.372003 5.440567 14.472759 4.330025 24 C 2.450739 6.681842 8.582160 5.392649 5.533350 25 C 6.385403 1.323068 1.352047 11.694584 4.115731 26 C 3.739551 7.862325 9.654528 4.830680 6.823006 27 C 2.824418 6.477825 8.557847 4.833367 5.586942 28 C 4.872929 8.715770 10.576190 3.508790 7.918832 29 C 4.208937 7.485469 9.581746 3.511292 6.878025 30 C 5.066115 8.551944 10.547548 2.591306 7.948129 31 C 6.461059 9.681242 11.682724 1.162248 9.264849 32 H 3.327527 4.963802 6.079057 10.931087 2.143289 33 H 2.940088 2.725268 4.166201 9.409667 2.157530 34 H 4.034961 3.299853 3.917331 11.068535 2.192962 35 H 2.782148 5.277342 7.149370 9.292549 2.821638 36 H 4.055069 5.497636 6.954226 11.043896 2.762721 37 H 3.255033 6.380701 7.965393 10.132091 3.498324 38 H 3.769606 1.929061 4.057148 9.677450 1.932008 39 H 5.258206 3.564528 4.956418 11.492169 2.703830 40 H 7.575525 6.043428 5.725198 15.040112 4.727883 41 H 7.566494 5.313063 5.835508 13.962467 4.710959 42 H 6.385550 3.225927 2.150441 12.848451 3.997219 43 H 3.356522 7.315570 8.669450 7.745197 5.823511 44 H 7.091522 2.102306 2.148093 11.856150 4.950859 45 H 4.102942 8.278280 9.914128 5.632489 7.118243 46 H 2.440834 5.731475 7.891668 5.654988 4.800078 47 H 5.840504 9.667167 11.452980 3.488472 8.900267 48 H 4.838902 7.620075 9.775890 3.493139 7.203224 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072680 0.000000 15 C 1.504156 2.897941 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834268 4.483828 17 C 3.561995 3.640717 1.396149 3.620044 4.910184 18 C 3.670694 4.427434 5.898391 4.273303 2.218158 19 C 4.437437 4.399726 2.449967 4.852040 5.820570 20 C 4.736070 4.805316 2.440510 4.677349 6.162063 21 C 4.891694 2.531991 3.598976 6.106000 5.423369 22 C 3.911302 4.563767 6.183126 4.754479 2.436720 23 C 5.067111 5.086686 2.796763 5.183703 6.521458 24 C 4.933952 5.543797 7.032005 5.322546 3.580381 25 C 5.633453 3.472783 4.210941 6.556560 6.140369 26 C 6.164377 6.685283 8.328181 6.595614 4.727017 27 C 5.209634 5.785436 7.039597 5.365016 4.114398 28 C 7.353955 7.809162 9.428940 7.668558 5.973147 29 C 6.571069 7.051415 8.307943 6.635065 5.499451 30 C 7.534304 7.974409 9.425694 7.691109 6.301629 31 C 8.908446 9.295428 10.723880 8.996533 7.712264 32 H 1.094813 2.819710 2.626512 2.152796 2.108504 33 H 2.798998 1.093196 3.462463 4.140381 2.573200 34 H 2.759438 1.090117 2.832222 4.230136 3.107026 35 H 2.161937 4.171019 3.544614 1.090888 2.736752 36 H 2.170837 4.236393 2.700584 1.093050 3.439774 37 H 2.163770 4.699070 4.013165 1.093083 2.718688 38 H 3.217836 2.404950 2.735697 3.771434 3.741283 39 H 3.746714 3.873324 2.128295 3.621135 4.934112 40 H 5.150160 5.083099 3.426088 5.633012 6.461778 41 H 5.619021 5.714861 3.426162 5.380432 7.020252 42 H 5.078935 2.872484 3.903482 6.380745 5.604767 43 H 4.946233 5.441167 7.184537 5.796174 3.496981 44 H 6.482102 4.455649 5.010255 7.272324 6.979280 45 H 6.352388 6.867401 8.598835 6.902594 4.858216 46 H 4.552317 5.179701 6.189243 4.603405 3.702328 47 H 8.295290 8.715258 10.415146 8.644081 6.871676 48 H 7.033786 7.480731 8.555470 6.964776 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631935 6.808521 0.000000 19 C 1.384411 2.782277 7.990683 0.000000 20 C 2.757058 1.390845 8.142817 2.423864 0.000000 21 C 3.720200 4.288934 6.806596 4.478954 4.968623 22 C 6.648117 7.285487 1.372740 7.999760 8.550139 23 C 2.367919 2.385909 8.639042 1.386727 1.385781 24 C 7.903850 7.786317 1.469629 9.254928 9.154902 25 C 4.861506 4.328641 7.237772 5.529092 5.053327 26 C 9.117631 9.145216 2.510049 10.482716 10.510228 27 C 8.097937 7.561349 2.478921 9.399768 8.933401 28 C 10.310585 10.136679 3.778514 11.668288 11.514809 29 C 9.417351 8.728038 3.758380 10.702018 10.089640 30 C 10.451008 9.955827 4.270742 11.774005 11.330043 31 C 11.795466 11.172367 5.699780 13.103955 12.536800 32 H 2.737330 3.840788 4.307101 3.963161 4.805923 33 H 4.134279 4.488498 3.602874 5.466097 5.744432 34 H 2.891727 4.130455 4.755250 4.170799 5.125254 35 H 4.566236 3.837862 4.079910 5.586676 4.992746 36 H 3.377531 2.988429 5.339505 4.157655 3.834858 37 H 4.549274 4.619431 4.296243 5.509128 5.565848 38 H 4.019688 2.911168 4.912681 5.076485 4.230150 39 H 3.350049 1.084237 6.598166 3.866425 2.150024 40 H 2.152632 3.865596 8.642473 1.083369 3.409816 41 H 3.841040 2.165656 8.912944 3.399102 1.084079 42 H 3.644247 4.777206 7.078330 4.329983 5.335704 43 H 7.566092 8.324832 2.218450 8.906879 9.576063 44 H 5.749543 4.879495 7.945281 6.311815 5.509602 45 H 9.243679 9.539397 2.743479 10.610972 10.878277 46 H 7.330851 6.597820 2.663345 8.588047 7.958780 47 H 11.244290 11.168491 4.655468 12.610676 12.545275 48 H 9.755281 8.808443 4.626447 10.985251 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859682 0.000000 23 C 5.029940 8.838851 0.000000 24 C 7.794595 2.538646 9.791057 0.000000 25 C 2.086570 7.652995 5.590008 7.924534 0.000000 26 C 8.852665 3.030027 11.093491 1.402127 9.055872 27 C 7.936144 3.772589 9.744820 1.401826 7.709550 28 C 9.884048 4.412455 12.195323 2.423650 9.872955 29 C 9.069445 4.954927 10.977514 2.423792 8.649585 30 C 9.987233 5.218170 12.148557 2.801346 9.692588 31 C 11.211034 6.623676 13.417960 4.230404 10.765428 32 H 4.929346 4.213961 4.830004 5.685373 6.023655 33 H 3.208299 3.810971 6.127739 4.619804 3.868348 34 H 2.646650 4.575544 5.115141 6.014900 4.133099 35 H 6.382235 4.856908 5.738600 4.878529 6.504966 36 H 6.127417 5.779514 4.325390 6.384891 6.556325 37 H 6.989395 4.637627 5.936469 5.353065 7.577070 38 H 3.679607 5.651636 5.129466 5.596223 3.147046 39 H 4.684163 7.266553 3.374083 7.406541 4.284257 40 H 4.983905 8.500559 2.161516 9.970637 6.271224 41 H 5.760211 9.423680 2.143443 9.829086 5.527612 42 H 1.081255 6.924647 5.119638 8.182929 3.146343 43 H 7.595608 1.080581 9.809721 2.947933 8.457564 44 H 3.131922 8.474917 6.178964 8.491112 1.081304 45 H 9.020337 2.734646 11.339597 2.163449 9.450600 46 H 7.315742 4.032622 8.835659 2.144818 6.982098 47 H 10.746678 5.075065 13.187785 3.407519 10.795595 48 H 9.384378 5.896531 11.128791 3.407726 8.735510 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717166 3.718732 2.451874 2.452962 1.429058 32 H 6.806536 6.133301 8.072622 7.511669 8.386581 33 H 5.709795 4.911653 6.805008 6.148445 6.999058 34 H 7.048195 6.464223 8.264068 7.770620 8.588565 35 H 6.211559 4.667497 7.149902 5.852137 7.001039 36 H 7.676289 6.349114 8.732406 7.586787 8.698679 37 H 6.506687 5.546841 7.603047 6.796039 7.734542 38 H 6.924817 5.236941 7.774042 6.310441 7.511435 39 H 8.794836 7.002198 9.678293 8.076355 9.363716 40 H 11.139594 10.224129 12.374214 11.553820 12.569817 41 H 11.209315 9.477702 12.141171 10.556054 11.849040 42 H 9.172784 8.486777 10.285349 9.676708 10.519880 43 H 2.924133 4.318470 4.259329 5.319258 5.300021 44 H 9.621337 8.125606 10.326304 8.943195 10.019416 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314964 3.267282 0.000000 34 H 9.949156 2.606434 1.780764 0.000000 35 H 8.242533 3.058884 4.237529 4.730088 0.000000 36 H 9.976703 2.501383 4.709222 4.529975 1.776824 37 H 9.043318 2.479276 4.850798 4.872646 1.774743 38 H 8.676907 4.031684 2.579975 3.457966 3.467103 39 H 10.511518 4.295913 4.523058 4.587546 3.519170 40 H 13.926537 4.492679 6.144101 4.649961 6.461690 41 H 12.992830 5.783574 6.598871 6.127118 5.550906 42 H 11.790442 4.886850 3.595799 2.547120 6.814273 43 H 6.634991 5.148146 4.651358 5.356390 5.914043 44 H 10.994614 6.956054 4.761086 5.185179 7.101982 45 H 4.581163 6.839938 5.913885 7.067270 6.678384 46 H 4.599324 5.561069 4.424130 5.957897 3.807759 47 H 2.672072 8.952575 7.694259 9.104423 8.170289 48 H 2.674058 8.040044 6.640436 8.296722 6.068970 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972045 4.807061 0.000000 39 H 3.126652 4.676645 2.427349 0.000000 40 H 4.968805 6.162073 6.053183 4.949699 0.000000 41 H 4.497175 6.266441 4.782463 2.502806 4.297324 42 H 6.390986 7.161923 4.508358 5.347385 4.613542 43 H 6.816739 5.600455 6.645059 8.327400 9.339372 44 H 7.239613 8.323978 3.672054 4.670913 7.088244 45 H 7.989396 6.720077 7.451806 9.301067 11.178771 46 H 5.514404 4.931890 4.326820 5.982570 9.464922 47 H 9.719773 8.518015 8.804438 10.736518 13.278724 48 H 7.830815 7.208429 6.398042 8.050648 11.895054 41 42 43 44 45 41 H 0.000000 42 H 6.216450 0.000000 43 H 10.468831 7.588609 0.000000 44 H 5.794828 4.163030 9.281437 0.000000 45 H 11.648697 9.217516 2.264307 10.098753 0.000000 46 H 8.457011 7.930613 4.785623 7.373496 4.294283 47 H 13.193120 11.100862 4.711444 11.255876 2.455788 48 H 10.499101 10.081681 6.340760 8.909214 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757884 0.0627440 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6971848345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000003 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3521. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2521 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2138 1078. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000001366 -0.000001140 2 9 0.000000150 -0.000001126 -0.000000450 3 9 0.000000053 0.000000363 -0.000000045 4 8 -0.000000172 0.000000566 0.000000068 5 7 -0.000000314 -0.000000825 0.000001469 6 7 0.000000320 0.000000116 -0.000000775 7 7 0.000000095 0.000000192 0.000001520 8 7 -0.000000021 -0.000000459 0.000002301 9 7 -0.000000004 0.000001456 -0.000000012 10 6 0.000000116 -0.000000113 0.000000171 11 6 -0.000000093 0.000000054 -0.000000640 12 6 -0.000000054 -0.000000492 0.000000566 13 6 -0.000000046 0.000000134 -0.000000278 14 6 0.000000218 0.000000286 -0.000001416 15 6 0.000000094 -0.000000759 -0.000000387 16 6 -0.000000222 -0.000000636 0.000000097 17 6 -0.000000036 0.000000735 0.000000196 18 6 -0.000000234 -0.000000556 -0.000000789 19 6 0.000000425 -0.000000372 0.000000009 20 6 -0.000000252 0.000000824 0.000000170 21 6 0.000000153 -0.000001054 0.000001751 22 6 0.000000366 -0.000001173 -0.000000618 23 6 -0.000000097 0.000000346 -0.000000465 24 6 0.000000203 -0.000000012 -0.000000447 25 6 -0.000000679 0.000000120 0.000002231 26 6 0.000000287 -0.000000431 -0.000000538 27 6 -0.000000040 0.000000794 -0.000000468 28 6 0.000000065 -0.000000033 -0.000000378 29 6 0.000000083 0.000001030 -0.000000009 30 6 0.000000110 0.000000802 -0.000000433 31 6 -0.000000701 0.000000885 0.000000257 32 1 0.000000194 -0.000000609 -0.000000999 33 1 -0.000000041 -0.000000611 0.000000675 34 1 0.000000093 -0.000001244 0.000000318 35 1 0.000000013 0.000000935 -0.000001062 36 1 0.000000074 0.000000671 -0.000001263 37 1 0.000000120 0.000000365 -0.000001773 38 1 -0.000000088 0.000000680 0.000000820 39 1 -0.000000104 0.000001198 0.000000263 40 1 0.000000077 -0.000000886 -0.000000402 41 1 -0.000000193 0.000001393 0.000000157 42 1 0.000000002 -0.000001387 0.000001410 43 1 0.000000290 -0.000001516 -0.000000860 44 1 -0.000000250 0.000000412 0.000002595 45 1 0.000000143 -0.000000943 -0.000000799 46 1 -0.000000073 0.000000921 -0.000000151 47 1 0.000000039 -0.000000279 -0.000000546 48 1 -0.000000220 0.000001605 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000074 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= 8.64D-12 DEPred=-3.09D-11 R=-2.80D-01 Trust test=-2.80D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.99783207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50875 0.49125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 -0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 0.00000 1.85584 A18 1.91900 -0.00000 -0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94493 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11054 A38 2.18997 -0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 -0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 -0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 -0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 -0.00000 0.00000 2.10813 A59 2.25253 -0.00000 -0.00000 0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 -0.00000 0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 -0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 -0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 -0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 0.00000 -0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 -0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D1 0.00644 0.00000 -0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13260 -0.00000 -0.00000 0.00000 -0.00000 3.13259 D5 -2.79618 0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 0.00000 0.00000 -0.71619 D7 1.40694 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10187 -0.00000 0.00001 0.00000 0.00001 3.10188 D9 0.00170 -0.00000 -0.00000 -0.00000 -0.00000 0.00170 D10 -0.99423 0.00000 0.00001 0.00000 0.00001 -0.99422 D11 1.08933 0.00000 0.00001 0.00000 0.00001 1.08934 D12 -3.13124 0.00000 0.00001 0.00000 0.00001 -3.13123 D13 2.09609 0.00000 0.00002 0.00000 0.00002 2.09611 D14 -2.10354 0.00000 0.00002 0.00000 0.00002 -2.10352 D15 -0.04092 0.00000 0.00002 0.00000 0.00002 -0.04090 D16 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10158 -0.00000 -0.00001 -0.00000 -0.00001 -3.10159 D19 0.04682 -0.00000 -0.00001 -0.00000 -0.00001 0.04682 D20 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 -0.00000 -0.00000 -0.00000 -0.00000 -3.12479 D22 0.00276 0.00000 -0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 0.00000 0.00000 -0.00000 0.00000 -3.13385 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 0.00000 -0.00000 0.00000 0.00000 3.13883 D30 -0.90734 0.00000 0.00001 0.00000 0.00001 -0.90733 D31 1.25609 0.00000 0.00001 0.00000 0.00001 1.25610 D32 -2.97755 0.00000 0.00001 0.00000 0.00001 -2.97754 D33 -2.97795 0.00000 0.00001 0.00000 0.00001 -2.97794 D34 -0.81452 0.00000 0.00001 0.00000 0.00001 -0.81451 D35 1.23502 0.00000 0.00001 0.00000 0.00001 1.23503 D36 1.18913 0.00000 0.00001 0.00000 0.00001 1.18914 D37 -2.93062 0.00000 0.00001 0.00000 0.00001 -2.93061 D38 -0.88108 0.00000 0.00001 0.00000 0.00001 -0.88107 D39 1.17210 -0.00000 -0.00000 -0.00000 -0.00000 1.17210 D40 -0.91221 0.00000 -0.00000 -0.00000 -0.00000 -0.91222 D41 -3.01295 0.00000 -0.00000 -0.00000 -0.00000 -3.01295 D42 -3.05993 -0.00000 -0.00000 -0.00000 -0.00000 -3.05994 D43 1.13894 -0.00000 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0.00000 0.00000 0.00000 1.06422 D62 -1.02694 0.00000 0.00000 0.00000 0.00000 -1.02694 D63 1.93049 0.00000 0.00002 0.00000 0.00002 1.93051 D64 -1.23585 0.00000 0.00002 0.00000 0.00003 -1.23582 D65 -2.17805 0.00000 0.00002 0.00000 0.00002 -2.17802 D66 0.93880 0.00000 0.00002 0.00000 0.00003 0.93883 D67 -0.10805 0.00000 0.00002 0.00000 0.00002 -0.10803 D68 3.00879 0.00000 0.00002 0.00000 0.00003 3.00882 D69 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 0.00000 -0.00000 0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 -0.00000 0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 -0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 0.00000 -0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D80 -3.13917 0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 0.00000 0.00000 -0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 -0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 -0.00000 0.00000 -3.13456 D87 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D89 -3.03798 -0.00000 0.00002 -0.00001 0.00001 -3.03798 D90 0.10438 0.00000 0.00002 -0.00001 0.00001 0.10439 D91 0.10925 0.00000 0.00002 -0.00001 0.00001 0.10926 D92 -3.03158 0.00000 0.00002 -0.00001 0.00001 -3.03157 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 -0.00000 0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 -0.00000 0.00000 0.01396 D103 0.00488 0.00000 0.00000 -0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00275 D107 -0.00402 -0.00000 -0.00000 0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 -0.00000 0.00000 -0.00000 3.13958 D109 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 -0.00000 0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 -0.00000 0.00000 -0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.347857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721244 2.571822 2 9 0 -3.563305 -1.081511 1.750255 3 9 0 -7.003144 -1.086615 -1.416465 4 8 0 -0.861108 0.263020 -1.266415 5 7 0 -2.108796 2.032588 0.713276 6 7 0 1.543382 -1.030779 0.240098 7 7 0 -1.804682 2.730439 -0.400520 8 7 0 -3.487980 3.731860 0.714510 9 7 0 8.626448 0.976594 -1.667287 10 6 0 -1.548772 -0.219156 -0.143081 11 6 0 -0.888388 -1.573938 0.260457 12 6 0 -1.411879 0.799742 1.011147 13 6 0 -3.027571 -0.455752 -0.472383 14 6 0 -0.801918 -2.522858 -0.936002 15 6 0 0.473209 -1.397040 0.874662 16 6 0 -3.961895 -0.872442 0.475504 17 6 0 -3.506022 -0.265225 -1.770079 18 6 0 2.642918 -0.977241 1.065331 19 6 0 -5.298925 -1.091093 0.190663 20 6 0 -4.839355 -0.472335 -2.107391 21 6 0 -3.115115 2.640398 1.360359 22 6 0 2.394473 -1.319059 2.371414 23 6 0 -5.715840 -0.882088 -1.115290 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661456 3.737622 -0.355470 26 6 0 5.118843 -0.609041 1.251261 27 6 0 3.995111 -0.122731 -0.828458 28 6 0 6.325094 -0.212463 0.699464 29 6 0 5.196991 0.275471 -1.390854 30 6 0 6.371539 0.234040 -0.628604 31 6 0 7.614827 0.643472 -1.202021 32 1 0 -1.536540 -2.017187 1.023375 33 1 0 -0.351222 1.024854 1.150460 34 1 0 -1.821702 0.405572 1.941218 35 1 0 -0.139622 -2.106757 -1.696435 36 1 0 -1.790436 -2.680085 -1.375172 37 1 0 -0.406715 -3.491402 -0.618876 38 1 0 -1.041926 1.220497 -1.327631 39 1 0 -2.795738 0.047135 -2.527375 40 1 0 -5.987950 -1.412743 0.962332 41 1 0 -5.199574 -0.321579 -3.118699 42 1 0 -3.531539 2.262170 2.283749 43 1 0 3.077078 -1.351388 3.208470 44 1 0 -2.680771 4.500107 -1.121931 45 1 0 5.103973 -0.961152 2.277612 46 1 0 3.079665 -0.093597 -1.408903 47 1 0 7.235628 -0.248669 1.288010 48 1 0 5.233727 0.620551 -2.418744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608799 4.267309 6.290360 0.000000 5 N 5.067101 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325542 8.705769 3.118505 4.790252 7 N 5.927950 4.716943 6.528863 2.779975 1.349082 8 N 7.147250 4.924123 6.333651 4.780939 2.188533 9 N 9.349039 12.825969 15.767178 9.522794 11.046613 10 C 3.857076 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665045 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915703 4.113236 6.383482 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020002 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244774 9.960813 4.387880 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947520 3.769018 6.059550 4.199097 1.341949 22 C 1.711967 5.994780 10.134953 5.131821 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620265 11.117792 5.178965 6.584047 25 C 7.067912 5.335864 6.576415 4.017951 2.086813 26 C 4.704571 8.709301 12.421248 6.546679 7.714039 27 C 4.969550 8.043549 11.056059 4.891163 6.654324 28 C 6.078417 9.981976 13.523433 7.465405 8.727597 29 C 6.287439 9.404826 12.275961 6.059390 7.803163 30 C 6.763993 10.300038 13.462801 7.260774 8.772201 31 C 8.189153 11.689403 14.721558 8.484714 10.007340 32 H 2.771179 2.347684 6.058262 3.301317 4.101746 33 H 3.279880 3.887674 7.436093 2.584891 2.072613 34 H 3.390619 2.298056 6.352007 3.351413 2.058505 35 H 4.375480 4.965119 6.944567 2.514220 5.178661 36 H 4.786863 3.932785 5.450979 3.088259 5.164518 37 H 3.825543 4.624328 7.066259 3.836856 5.931793 38 H 5.200371 4.596735 6.392713 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849636 3.386123 6.079308 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175777 6.676119 44 H 8.004249 6.338988 7.069733 4.613562 3.127905 45 H 4.436945 8.684141 12.658761 7.045632 7.964526 46 H 4.894650 7.421947 10.131593 3.959440 5.995367 47 H 6.780631 10.840860 14.517540 8.505531 9.636011 48 H 7.110597 9.882578 12.395967 6.213108 8.106543 6 7 8 9 10 6 N 0.000000 7 N 5.076089 0.000000 8 N 6.944235 2.253803 0.000000 9 N 7.605097 10.653129 12.650052 0.000000 10 C 3.219778 2.971847 4.484030 10.357999 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560743 2.423776 3.604928 10.391020 1.545683 13 C 4.661748 3.413566 4.376847 11.802354 1.533383 14 C 3.018268 5.374887 7.004329 10.083404 2.548246 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512582 4.289724 4.634794 12.902592 2.575382 17 C 5.488476 3.707324 4.706400 12.196291 2.545599 18 C 1.375811 5.973002 7.738645 6.862019 4.427778 19 C 6.842751 5.211846 5.178302 14.200117 3.864622 20 C 6.823628 4.730794 5.240668 13.550680 3.840644 21 C 6.036068 2.196824 1.321908 12.239248 3.590378 22 C 2.313000 6.458712 7.928453 7.772943 4.804337 23 C 7.386168 5.372002 5.440593 14.472755 4.330026 24 C 2.450739 6.681803 8.582103 5.392648 5.533338 25 C 6.385374 1.323068 1.352047 11.694482 4.115734 26 C 3.739551 7.862297 9.654477 4.830679 6.822998 27 C 2.824419 6.477756 8.557762 4.833366 5.586921 28 C 4.872929 8.715727 10.576121 3.508789 7.918819 29 C 4.208938 7.485389 9.581644 3.511291 6.878002 30 C 5.066115 8.551879 10.547456 2.591305 7.948110 31 C 6.461059 9.681167 11.682618 1.162248 9.264828 32 H 3.327528 4.963802 6.079068 10.931090 2.143288 33 H 2.940052 2.725272 4.166196 9.409601 2.157530 34 H 4.034935 3.299853 3.917332 11.068479 2.192961 35 H 2.782155 5.277337 7.149378 9.292571 2.821640 36 H 4.055077 5.497628 6.954241 11.043917 2.762719 37 H 3.255054 6.380697 7.965402 10.132137 3.498323 38 H 3.769593 1.929056 4.057151 9.677412 1.932008 39 H 5.258209 3.564523 4.956432 11.492170 2.703829 40 H 7.575518 6.043430 5.725225 15.040095 4.727884 41 H 7.566500 5.313059 5.835530 13.962475 4.710960 42 H 6.385518 3.225927 2.150441 12.848348 3.997230 43 H 3.356522 7.315579 8.669442 7.745193 5.823515 44 H 7.091494 2.102306 2.148093 11.856043 4.950860 45 H 4.102941 8.278270 9.914097 5.632488 7.118240 46 H 2.440836 5.731392 7.891575 5.654987 4.800052 47 H 5.840504 9.667131 11.452916 3.488472 8.900257 48 H 4.838903 7.619978 9.775771 3.493138 7.203197 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427412 5.898386 4.273308 2.218158 19 C 4.437437 4.399725 2.449967 4.852051 5.820566 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598993 6.106010 5.423364 22 C 3.911302 4.563766 6.183125 4.754477 2.436720 23 C 5.067113 5.086686 2.796763 5.183715 6.521458 24 C 4.933953 5.543762 7.031998 5.322559 3.580381 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164377 6.685256 8.328176 6.595622 4.727017 27 C 5.209635 5.785382 7.039585 5.365041 4.114399 28 C 7.353956 7.809126 9.428932 7.668571 5.973147 29 C 6.571071 7.051357 8.307929 6.635092 5.499452 30 C 7.534305 7.974359 9.425683 7.691130 6.301630 31 C 8.908446 9.295373 10.723866 8.996556 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107019 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633023 6.461773 41 H 5.619023 5.714860 3.426162 5.380443 7.020257 42 H 5.078945 2.872485 3.903504 6.380761 5.604761 43 H 4.946233 5.441169 7.184537 5.796171 3.496981 44 H 6.482102 4.455649 5.010261 7.272324 6.979277 45 H 6.352386 6.867387 8.598832 6.902593 4.858214 46 H 4.552319 5.179639 6.189229 4.603437 3.702329 47 H 8.295290 8.715227 10.415139 8.644091 6.871675 48 H 7.033789 7.480664 8.555454 6.964808 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384410 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720221 4.288951 6.806563 4.478977 4.968642 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786318 1.469629 9.254918 9.154905 25 C 4.861516 4.328648 7.237747 5.529104 5.053336 26 C 9.117620 9.145218 2.510049 10.482707 10.510231 27 C 8.097922 7.561347 2.478921 9.399758 8.933403 28 C 10.310571 10.136680 3.778513 11.668277 11.514812 29 C 9.417334 8.728035 3.758380 10.702007 10.089642 30 C 10.450991 9.955825 4.270742 11.773993 11.330045 31 C 11.795448 11.172364 5.699779 13.103942 12.536801 32 H 2.737326 3.840783 4.307101 3.963155 4.805919 33 H 4.134278 4.488498 3.602846 5.466096 5.744433 34 H 2.891723 4.130451 4.755227 4.170794 5.125250 35 H 4.566249 3.837879 4.079913 5.586692 4.992766 36 H 3.377545 2.988433 5.339510 4.157671 3.834868 37 H 4.549277 4.619436 4.296257 5.509134 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644275 4.777226 7.078294 4.330015 5.335729 43 H 7.566084 8.324836 2.218450 8.906870 9.576065 44 H 5.749552 4.879501 7.945257 6.311826 5.509609 45 H 9.243670 9.539400 2.743479 10.610963 10.878280 46 H 7.330835 6.597816 2.663345 8.588037 7.958781 47 H 11.244277 11.168493 4.655468 12.610665 12.545278 48 H 9.755263 8.808438 4.626447 10.985240 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794541 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590019 7.924486 0.000000 26 C 8.852617 3.030026 11.093488 1.402127 9.055833 27 C 7.936065 3.772588 9.744818 1.401826 7.709470 28 C 9.883984 4.412454 12.195320 2.423649 9.872899 29 C 9.069353 4.954926 10.977511 2.423791 8.649491 30 C 9.987149 5.218168 12.148553 2.801346 9.692507 31 C 11.210940 6.623674 13.417956 4.230403 10.765334 32 H 4.929357 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810970 6.127739 4.619760 3.868348 34 H 2.646651 4.575539 5.115136 6.014866 4.133100 35 H 6.382243 4.856902 5.738620 4.878539 6.504967 36 H 6.127433 5.779512 4.325405 6.384901 6.556327 37 H 6.989404 4.637625 5.936476 5.353091 7.577072 38 H 3.679610 5.651647 5.129467 5.596207 3.147045 39 H 4.684175 7.266561 3.374083 7.406546 4.284261 40 H 4.983930 8.500548 2.161516 9.970625 6.271237 41 H 5.760229 9.423686 2.143443 9.829093 5.527620 42 H 1.081255 6.924630 5.119667 8.182871 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457568 44 H 3.131922 8.474919 6.178974 8.491065 1.081304 45 H 9.020306 2.734645 11.339594 2.163448 9.450581 46 H 7.315657 4.032622 8.835657 2.144818 6.982007 47 H 10.746619 5.075064 13.187782 3.407519 10.795546 48 H 9.384272 5.896530 11.128788 3.407726 8.735396 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709762 4.911586 6.804965 6.148375 6.998998 34 H 7.048167 6.464173 8.264031 7.770565 8.588517 35 H 6.211563 4.667522 7.149912 5.852164 7.001058 36 H 7.676296 6.349135 8.732417 7.586810 8.698697 37 H 6.506705 5.546886 7.603073 6.796087 7.734581 38 H 6.924808 5.236905 7.774025 6.310400 7.511405 39 H 8.794843 7.002200 9.678299 8.076356 9.363719 40 H 11.139581 10.224117 12.374200 11.553807 12.569803 41 H 11.209322 9.477709 12.141180 10.556063 11.849048 42 H 9.172731 8.486698 10.285280 9.676617 10.519794 43 H 2.924132 4.318468 4.259327 5.319256 5.300018 44 H 9.621300 8.125525 10.326248 8.943098 10.019332 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314900 3.267284 0.000000 34 H 9.949102 2.606437 1.780764 0.000000 35 H 8.242553 3.058884 4.237519 4.730086 0.000000 36 H 9.976722 2.501384 4.709217 4.529977 1.776824 37 H 9.043362 2.479274 4.850793 4.872645 1.774743 38 H 8.676872 4.031684 2.579978 3.457966 3.467100 39 H 10.511520 4.295909 4.523059 4.587542 3.519186 40 H 13.926521 4.492675 6.144101 4.649957 6.461706 41 H 12.992838 5.783569 6.598872 6.127113 5.550928 42 H 11.790346 4.886866 3.595791 2.547121 6.814285 43 H 6.634988 5.148145 4.651362 5.356387 5.914036 44 H 10.994516 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913869 7.067254 6.678379 46 H 4.599323 5.561072 4.424054 5.957841 3.807793 47 H 2.672071 8.952576 7.694223 9.104391 8.170294 48 H 2.674057 8.040048 6.640356 8.296660 6.069004 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126649 4.676649 2.427348 0.000000 40 H 4.968823 6.162079 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782463 2.502806 4.297323 42 H 6.391011 7.161936 4.508361 5.347400 4.613575 43 H 6.816736 5.600451 6.645073 8.327409 9.339359 44 H 7.239611 8.323977 3.672052 4.670915 7.088256 45 H 7.989395 6.720081 7.451808 9.301074 11.178759 46 H 5.514430 4.931943 4.326772 5.982570 9.464911 47 H 9.719781 8.518036 8.804426 10.736525 13.278710 48 H 7.830843 7.208486 6.397990 8.050647 11.895041 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794834 4.163030 9.281442 0.000000 45 H 11.648704 9.217479 2.264307 10.098737 0.000000 46 H 8.457018 7.930531 4.785621 7.373404 4.294283 47 H 13.193128 11.100797 4.711443 11.255827 2.455788 48 H 10.499110 10.081579 6.340758 8.909094 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978826569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3447 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 -0.000001421 -0.000000918 2 9 0.000000180 -0.000001178 -0.000000225 3 9 0.000000004 0.000000361 -0.000000113 4 8 -0.000000133 0.000000628 0.000000220 5 7 -0.000000152 -0.000000469 0.000001290 6 7 0.000000153 -0.000000135 -0.000000557 7 7 -0.000000172 0.000000146 0.000001577 8 7 -0.000000289 -0.000000661 0.000002285 9 7 -0.000000186 0.000001354 0.000000078 10 6 0.000000060 -0.000000033 0.000000062 11 6 0.000000102 -0.000000197 -0.000000763 12 6 0.000000044 -0.000000635 0.000000554 13 6 0.000000033 0.000000105 -0.000000089 14 6 0.000000098 0.000000457 -0.000001297 15 6 0.000000150 -0.000000338 -0.000000724 16 6 0.000000014 -0.000000492 -0.000000249 17 6 -0.000000105 0.000000766 0.000000115 18 6 0.000000052 -0.000000407 -0.000000762 19 6 0.000000023 -0.000000420 -0.000000250 20 6 -0.000000126 0.000000842 0.000000120 21 6 -0.000000038 -0.000000924 0.000001715 22 6 0.000000250 -0.000001102 -0.000000791 23 6 -0.000000004 0.000000276 -0.000000118 24 6 0.000000060 -0.000000057 -0.000000496 25 6 -0.000000105 0.000000007 0.000002260 26 6 -0.000000004 -0.000000394 -0.000000603 27 6 -0.000000106 0.000000623 -0.000000146 28 6 0.000000031 -0.000000082 -0.000000256 29 6 -0.000000264 0.000001031 -0.000000185 30 6 -0.000000122 0.000000673 -0.000000184 31 6 0.000000168 0.000001199 -0.000000170 32 1 0.000000172 -0.000000679 -0.000000939 33 1 -0.000000014 -0.000000646 0.000000637 34 1 0.000000079 -0.000001175 0.000000375 35 1 0.000000001 0.000000902 -0.000001065 36 1 0.000000063 0.000000636 -0.000001300 37 1 0.000000156 0.000000302 -0.000001818 38 1 -0.000000131 0.000000663 0.000000789 39 1 -0.000000157 0.000001204 0.000000257 40 1 0.000000140 -0.000000879 -0.000000364 41 1 -0.000000165 0.000001390 0.000000193 42 1 -0.000000018 -0.000001446 0.000001482 43 1 0.000000265 -0.000001570 -0.000000855 44 1 -0.000000335 0.000000460 0.000002642 45 1 0.000000195 -0.000000942 -0.000000772 46 1 -0.000000054 0.000000929 -0.000000180 47 1 0.000000136 -0.000000276 -0.000000507 48 1 -0.000000153 0.000001607 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000038 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -5.23D-11 DEPred=-2.35D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.45945956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94493 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 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0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.369918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742534 -1.721180 2.571835 2 9 0 -3.563317 -1.081533 1.750240 3 9 0 -7.003122 -1.086644 -1.416516 4 8 0 -0.861104 0.263064 -1.266386 5 7 0 -2.108837 2.032592 0.713313 6 7 0 1.543393 -1.030766 0.240099 7 7 0 -1.804717 2.730464 -0.400468 8 7 0 -3.488061 3.731831 0.714541 9 7 0 8.626482 0.976484 -1.667333 10 6 0 -1.548774 -0.219134 -0.143065 11 6 0 -0.888378 -1.573914 0.260462 12 6 0 -1.411904 0.799752 1.011176 13 6 0 -3.027567 -0.455742 -0.472384 14 6 0 -0.801901 -2.522824 -0.936003 15 6 0 0.473217 -1.397008 0.874668 16 6 0 -3.961896 -0.872454 0.475487 17 6 0 -3.506007 -0.265206 -1.770083 18 6 0 2.642928 -0.977215 1.065333 19 6 0 -5.298921 -1.091118 0.190630 20 6 0 -4.839334 -0.472328 -2.107412 21 6 0 -3.115184 2.640368 1.360383 22 6 0 2.394479 -1.319005 2.371422 23 6 0 -5.715824 -0.882105 -1.115324 24 6 0 3.936061 -0.568143 0.499404 25 6 0 -2.661514 3.737627 -0.355421 26 6 0 5.118852 -0.609009 1.251265 27 6 0 3.995135 -0.122788 -0.828483 28 6 0 6.325108 -0.212458 0.699458 29 6 0 5.197019 0.275387 -1.390889 30 6 0 6.371563 0.233986 -0.628630 31 6 0 7.614857 0.643388 -1.202058 32 1 0 -1.536527 -2.017174 1.023378 33 1 0 -0.351251 1.024878 1.150499 34 1 0 -1.821729 0.405567 1.941240 35 1 0 -0.139612 -2.106709 -1.696436 36 1 0 -1.790419 -2.680059 -1.375172 37 1 0 -0.406685 -3.491365 -0.618886 38 1 0 -1.041933 1.220539 -1.327593 39 1 0 -2.795719 0.047171 -2.527369 40 1 0 -5.987949 -1.412785 0.962290 41 1 0 -5.199544 -0.321566 -3.118721 42 1 0 -3.531619 2.262117 2.283759 43 1 0 3.077082 -1.351324 3.208479 44 1 0 -2.680831 4.500123 -1.121871 45 1 0 5.103975 -0.961073 2.277632 46 1 0 3.079692 -0.093676 -1.408935 47 1 0 7.235638 -0.248641 1.288012 48 1 0 5.233763 0.620422 -2.418794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429957 0.000000 3 F 8.735261 4.675536 0.000000 4 O 4.608776 4.267309 6.290361 0.000000 5 N 5.067072 3.590056 6.182219 2.933815 0.000000 6 N 2.560281 5.325560 8.705769 3.118509 4.790289 7 N 5.927918 4.716941 6.528865 2.779979 1.349082 8 N 7.147224 4.924104 6.333621 4.780933 2.188533 9 N 9.349041 12.826006 15.767179 9.522816 11.046715 10 C 3.857061 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101157 6.359228 2.388827 3.834250 12 C 3.665018 2.951953 6.380745 2.403894 1.447180 13 C 5.008220 2.370380 4.134545 2.416750 2.905468 14 C 3.915718 4.113227 6.383467 2.806034 5.017981 15 C 1.748713 4.142434 7.825695 3.019994 4.295951 16 C 5.219834 1.351878 3.588121 3.733421 3.453936 17 C 6.246777 3.614188 3.609651 2.743774 3.660494 18 C 2.536637 6.244794 9.960815 4.387875 5.635790 19 C 6.524285 2.333409 2.342486 4.863221 4.495263 20 C 7.390009 4.108629 2.353020 4.132123 4.656901 21 C 5.947496 3.769000 6.059526 4.199092 1.341949 22 C 1.711967 5.994797 10.134958 5.131804 5.853408 23 C 7.483955 3.589501 1.337793 4.990244 4.984949 24 C 3.977823 7.620291 11.117793 5.178968 6.584100 25 C 7.067881 5.335856 6.576403 4.017950 2.086813 26 C 4.704571 8.709323 12.421250 6.546675 7.714074 27 C 4.969551 8.043581 11.056060 4.891186 6.654418 28 C 6.078418 9.982003 13.523434 7.465407 8.727650 29 C 6.287440 9.404861 12.275962 6.059415 7.803267 30 C 6.763994 10.300071 13.462802 7.260789 8.772285 31 C 8.189155 11.689439 14.721560 8.484733 10.007435 32 H 2.771183 2.347686 6.058270 3.301318 4.101741 33 H 3.279847 3.887675 7.436093 2.584888 2.072613 34 H 3.390597 2.298059 6.352012 3.351413 2.058505 35 H 4.375495 4.965110 6.944542 2.514223 5.178663 36 H 4.786874 3.932767 5.450960 3.088274 5.164517 37 H 3.825567 4.624324 7.066249 3.836859 5.931793 38 H 5.200343 4.596735 6.392713 0.976322 2.441928 39 H 6.453541 4.490114 4.496863 2.319359 3.862087 40 H 6.927131 2.570882 2.606849 5.836095 5.194239 41 H 8.345636 5.192454 2.595331 4.753419 5.457014 42 H 5.849618 3.386095 6.079274 4.871487 2.131499 43 H 2.447901 6.803980 11.093744 6.175757 6.676114 44 H 8.004218 6.338981 7.069723 4.613563 3.127904 45 H 4.436945 8.684158 12.658764 7.045619 7.964533 46 H 4.894651 7.421982 10.131594 3.959477 5.995481 47 H 6.780631 10.840885 14.517541 8.505528 9.636052 48 H 7.110598 9.882616 12.395967 6.213143 8.106670 6 7 8 9 10 6 N 0.000000 7 N 5.076122 0.000000 8 N 6.944275 2.253803 0.000000 9 N 7.605097 10.653230 12.650195 0.000000 10 C 3.219792 2.971850 4.484022 10.358028 0.000000 11 C 2.491774 4.450188 5.925830 10.037604 1.560251 12 C 3.560778 2.423776 3.604928 10.391094 1.545683 13 C 4.661755 3.413568 4.376828 11.802374 1.533382 14 C 3.018254 5.374892 7.004317 10.083373 2.548245 15 C 1.296953 4.883747 6.482465 8.864026 2.551787 16 C 5.512592 4.289724 4.634771 12.902616 2.575381 17 C 5.488475 3.707327 4.706378 12.196297 2.545599 18 C 1.375811 5.973023 7.738682 6.862020 4.427786 19 C 6.842758 5.211847 5.178275 14.200135 3.864622 20 C 6.823625 4.730796 5.240641 13.550680 3.840644 21 C 6.036108 2.196825 1.321908 12.239375 3.590370 22 C 2.312999 6.458701 7.928460 7.772945 4.804332 23 C 7.386170 5.372004 5.440564 14.472761 4.330025 24 C 2.450739 6.681850 8.582171 5.392650 5.533353 25 C 6.385410 1.323067 1.352047 11.694609 4.115731 26 C 3.739551 7.862322 9.654528 4.830680 6.823005 27 C 2.824417 6.477849 8.557876 4.833367 5.586950 28 C 4.872929 8.715772 10.576197 3.508790 7.918833 29 C 4.208936 7.485496 9.581778 3.511292 6.878034 30 C 5.066115 8.551960 10.547570 2.591306 7.948134 31 C 6.461059 9.681261 11.682749 1.162248 9.264856 32 H 3.327526 4.963802 6.079056 10.931087 2.143289 33 H 2.940098 2.725268 4.166201 9.409688 2.157531 34 H 4.034969 3.299853 3.917331 11.068553 2.192962 35 H 2.782145 5.277344 7.149369 9.292542 2.821638 36 H 4.055067 5.497637 6.954224 11.043889 2.762722 37 H 3.255028 6.380702 7.965392 10.132079 3.498323 38 H 3.769607 1.929061 4.057148 9.677460 1.932008 39 H 5.258205 3.564527 4.956414 11.492170 2.703830 40 H 7.575526 6.043430 5.725198 15.040117 4.727883 41 H 7.566494 5.313063 5.835503 13.962466 4.710959 42 H 6.385559 3.225928 2.150441 12.848478 3.997218 43 H 3.356522 7.315562 8.669446 7.745197 5.823508 44 H 7.091527 2.102306 2.148093 11.856175 4.950858 45 H 4.102943 8.278266 9.914116 5.632489 7.118239 46 H 2.440833 5.731512 7.891708 5.654988 4.800091 47 H 5.840504 9.667163 11.452980 3.488473 8.900267 48 H 4.838901 7.620113 9.775934 3.493139 7.203236 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899118 3.072679 0.000000 15 C 1.504156 2.897943 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834265 4.483829 17 C 3.561996 3.640716 1.396149 3.620044 4.910184 18 C 3.670694 4.427439 5.898392 4.273301 2.218158 19 C 4.437437 4.399726 2.449967 4.852037 5.820571 20 C 4.736071 4.805315 2.440510 4.677349 6.162064 21 C 4.891693 2.531991 3.598974 6.105999 5.423371 22 C 3.911302 4.563765 6.183125 4.754481 2.436720 23 C 5.067112 5.086686 2.796763 5.183701 6.521459 24 C 4.933952 5.543806 7.032007 5.322543 3.580381 25 C 5.633452 3.472783 4.210941 6.556560 6.140369 26 C 6.164377 6.685284 8.328181 6.595616 4.727017 27 C 5.209633 5.785456 7.039603 5.365006 4.114398 28 C 7.353956 7.809167 9.428941 7.668558 5.973147 29 C 6.571068 7.051436 8.307949 6.635055 5.499451 30 C 7.534304 7.974423 9.425698 7.691103 6.301629 31 C 8.908446 9.295444 10.723884 8.996527 7.712265 32 H 1.094813 2.819708 2.626513 2.152796 2.108505 33 H 2.798998 1.093196 3.462463 4.140383 2.573201 34 H 2.759438 1.090117 2.832222 4.230136 3.107029 35 H 2.161937 4.171020 3.544612 1.090888 2.736752 36 H 2.170837 4.236392 2.700583 1.093050 3.439774 37 H 2.163770 4.699070 4.013164 1.093083 2.718688 38 H 3.217835 2.404950 2.735698 3.771435 3.741281 39 H 3.746715 3.873323 2.128295 3.621137 4.934111 40 H 5.150159 5.083099 3.426088 5.633009 6.461779 41 H 5.619022 5.714860 3.426162 5.380432 7.020253 42 H 5.078935 2.872484 3.903480 6.380743 5.604770 43 H 4.946233 5.441164 7.184536 5.796176 3.496981 44 H 6.482102 4.455649 5.010255 7.272324 6.979279 45 H 6.352389 6.867394 8.598832 6.902600 4.858216 46 H 4.552315 5.179729 6.189251 4.603389 3.702328 47 H 8.295290 8.715259 10.415145 8.644084 6.871676 48 H 7.033785 7.480759 8.555478 6.964761 6.130229 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631937 6.808521 0.000000 19 C 1.384411 2.782277 7.990685 0.000000 20 C 2.757058 1.390845 8.142817 2.423864 0.000000 21 C 3.720199 4.288931 6.806602 4.478953 4.968619 22 C 6.648118 7.285485 1.372740 7.999761 8.550138 23 C 2.367919 2.385909 8.639043 1.386727 1.385781 24 C 7.903853 7.786317 1.469629 9.254930 9.154902 25 C 4.861506 4.328639 7.237775 5.529093 5.053325 26 C 9.117632 9.145214 2.510049 10.482717 10.510226 27 C 8.097943 7.561351 2.478921 9.399773 8.933403 28 C 10.310587 10.136678 3.778514 11.668290 11.514808 29 C 9.417358 8.728041 3.758380 10.702023 10.089642 30 C 10.451012 9.955828 4.270742 11.774009 11.330044 31 C 11.795471 11.172369 5.699780 13.103959 12.536800 32 H 2.737331 3.840790 4.307101 3.963162 4.805926 33 H 4.134279 4.488497 3.602880 5.466097 5.744432 34 H 2.891726 4.130454 4.755257 4.170799 5.125253 35 H 4.566233 3.837861 4.079909 5.586672 4.992743 36 H 3.377527 2.988430 5.339504 4.157650 3.834858 37 H 4.549271 4.619432 4.296241 5.509126 5.565848 38 H 4.019690 2.911168 4.912680 5.076486 4.230151 39 H 3.350049 1.084237 6.598164 3.866425 2.150024 40 H 2.152632 3.865596 8.642475 1.083369 3.409816 41 H 3.841040 2.165656 8.912943 3.399102 1.084079 42 H 3.644245 4.777202 7.078338 4.329981 5.335700 43 H 7.566093 8.324830 2.218450 8.906881 9.576062 44 H 5.749544 4.879494 7.945282 6.311816 5.509600 45 H 9.243678 9.539393 2.743479 10.610972 10.878275 46 H 7.330860 6.597825 2.663345 8.588053 7.958783 47 H 11.244291 11.168490 4.655468 12.610677 12.545273 48 H 9.755290 8.808448 4.626447 10.985258 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859681 0.000000 23 C 5.029937 8.838851 0.000000 24 C 7.794607 2.538646 9.791058 0.000000 25 C 2.086570 7.652991 5.590007 7.924543 0.000000 26 C 8.852667 3.030026 11.093491 1.402127 9.055870 27 C 7.936171 3.772589 9.744823 1.401826 7.709577 28 C 9.884056 4.412455 12.195323 2.423650 9.872959 29 C 9.069475 4.954927 10.977517 2.423792 8.649616 30 C 9.987253 5.218170 12.148558 2.801346 9.692607 31 C 11.211058 6.623677 13.417962 4.230404 10.765450 32 H 4.929344 4.213961 4.830006 5.685372 6.023655 33 H 3.208299 3.810968 6.127739 4.619815 3.868348 34 H 2.646650 4.575545 5.115140 6.014911 4.133099 35 H 6.382235 4.856909 5.738596 4.878526 6.504966 36 H 6.127415 5.779515 4.325387 6.384888 6.556325 37 H 6.989394 4.637630 5.936468 5.353060 7.577070 38 H 3.679607 5.651630 5.129467 5.596224 3.147046 39 H 4.684159 7.266550 3.374083 7.406540 4.284254 40 H 4.983905 8.500561 2.161516 9.970640 6.271226 41 H 5.760207 9.423679 2.143443 9.829085 5.527610 42 H 1.081255 6.924648 5.119634 8.182942 3.146343 43 H 7.595606 1.080581 9.809721 2.947933 8.457558 44 H 3.131922 8.474911 6.178964 8.491120 1.081304 45 H 9.020328 2.734645 11.339596 2.163449 9.450586 46 H 7.315779 4.032623 8.835663 2.144818 6.982137 47 H 10.746680 5.075064 13.187785 3.407519 10.795592 48 H 9.384417 5.896531 11.128795 3.407726 8.735553 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717167 3.718732 2.451874 2.452962 1.429059 32 H 6.806536 6.133300 8.072622 7.511668 8.386581 33 H 5.709796 4.911679 6.805014 6.148472 6.999075 34 H 7.048198 6.464243 8.264075 7.770641 8.588580 35 H 6.211561 4.667486 7.149902 5.852126 7.001034 36 H 7.676291 6.349105 8.732406 7.586778 8.698674 37 H 6.506689 5.546825 7.603045 6.796022 7.734532 38 H 6.924812 5.236954 7.774040 6.310455 7.511442 39 H 8.794833 7.002200 9.678291 8.076357 9.363716 40 H 11.139595 10.224134 12.374216 11.553825 12.569822 41 H 11.209313 9.477702 12.141169 10.556054 11.849038 42 H 9.172789 8.486804 10.285358 9.676738 10.519902 43 H 2.924132 4.318471 4.259328 5.319259 5.300021 44 H 9.621334 8.125633 10.326306 8.943226 10.019434 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314983 3.267280 0.000000 34 H 9.949172 2.606432 1.780764 0.000000 35 H 8.242526 3.058884 4.237532 4.730088 0.000000 36 H 9.976697 2.501383 4.709223 4.529973 1.776824 37 H 9.043307 2.479276 4.850799 4.872646 1.774743 38 H 8.676916 4.031684 2.579974 3.457966 3.467104 39 H 10.511519 4.295916 4.523058 4.587545 3.519170 40 H 13.926542 4.492680 6.144101 4.649961 6.461686 41 H 12.992829 5.783577 6.598871 6.127117 5.550904 42 H 11.790467 4.886848 3.595799 2.547120 6.814272 43 H 6.634992 5.148146 4.651353 5.356389 5.914044 44 H 10.994637 6.956054 4.761085 5.185179 7.101982 45 H 4.581164 6.839939 5.913876 7.067266 6.678391 46 H 4.599324 5.561067 4.424166 5.957923 3.807740 47 H 2.672072 8.952576 7.694261 9.104427 8.170291 48 H 2.674058 8.040042 6.640469 8.296748 6.068954 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972048 4.807062 0.000000 39 H 3.126656 4.676647 2.427349 0.000000 40 H 4.968799 6.162070 6.053184 4.949699 0.000000 41 H 4.497176 6.266442 4.782463 2.502806 4.297324 42 H 6.390983 7.161921 4.508357 5.347381 4.613540 43 H 6.816741 5.600459 6.645052 8.327397 9.339375 44 H 7.239614 8.323978 3.672054 4.670910 7.088246 45 H 7.989402 6.720087 7.451796 9.301062 11.178772 46 H 5.514390 4.931865 4.326843 5.982574 9.464928 47 H 9.719775 8.518017 8.804433 10.736515 13.278726 48 H 7.830801 7.208406 6.398063 8.050651 11.895061 41 42 43 44 45 41 H 0.000000 42 H 6.216444 0.000000 43 H 10.468830 7.588609 0.000000 44 H 5.794826 4.163030 9.281429 0.000000 45 H 11.648695 9.217509 2.264303 10.098737 0.000000 46 H 8.457012 7.930648 4.785624 7.373536 4.294284 47 H 13.193117 11.100866 4.711443 11.255872 2.455788 48 H 10.499101 10.081720 6.340762 8.909259 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757886 0.0627439 0.0597816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6969460800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2833 2536. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 -0.000001316 -0.000001157 2 9 0.000000103 -0.000001102 -0.000000624 3 9 -0.000000012 0.000000357 -0.000000063 4 8 -0.000000176 0.000000598 0.000000102 5 7 -0.000000080 -0.000000912 0.000001348 6 7 0.000000217 0.000000108 -0.000000733 7 7 -0.000000059 0.000000150 0.000001653 8 7 0.000000058 -0.000000279 0.000002101 9 7 -0.000000033 0.000001473 0.000000013 10 6 0.000000127 -0.000000075 0.000000123 11 6 0.000000003 -0.000000014 -0.000000606 12 6 -0.000000104 -0.000000445 0.000000535 13 6 -0.000000069 0.000000115 -0.000000215 14 6 0.000000185 0.000000293 -0.000001384 15 6 0.000000064 -0.000000744 -0.000000442 16 6 -0.000000090 -0.000000656 0.000000332 17 6 -0.000000067 0.000000740 0.000000132 18 6 -0.000000204 -0.000000544 -0.000000675 19 6 0.000000430 -0.000000371 0.000000032 20 6 -0.000000222 0.000000834 0.000000126 21 6 0.000000125 -0.000001042 0.000001677 22 6 0.000000387 -0.000001197 -0.000000668 23 6 -0.000000087 0.000000354 -0.000000499 24 6 0.000000170 -0.000000026 -0.000000430 25 6 -0.000000755 0.000000121 0.000002327 26 6 0.000000361 -0.000000423 -0.000000530 27 6 -0.000000009 0.000000802 -0.000000496 28 6 0.000000064 0.000000003 -0.000000514 29 6 0.000000180 0.000001052 0.000000031 30 6 0.000000088 0.000000788 -0.000000376 31 6 -0.000000729 0.000000853 0.000000255 32 1 0.000000182 -0.000000608 -0.000001007 33 1 -0.000000007 -0.000000627 0.000000672 34 1 0.000000082 -0.000001252 0.000000344 35 1 0.000000027 0.000000938 -0.000001083 36 1 0.000000062 0.000000664 -0.000001277 37 1 0.000000124 0.000000357 -0.000001782 38 1 -0.000000100 0.000000648 0.000000820 39 1 -0.000000100 0.000001196 0.000000258 40 1 0.000000061 -0.000000885 -0.000000386 41 1 -0.000000182 0.000001386 0.000000177 42 1 -0.000000028 -0.000001435 0.000001513 43 1 0.000000274 -0.000001534 -0.000000872 44 1 -0.000000255 0.000000375 0.000002644 45 1 0.000000141 -0.000000960 -0.000000804 46 1 -0.000000105 0.000000925 -0.000000161 47 1 0.000000015 -0.000000289 -0.000000552 48 1 -0.000000227 0.000001606 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000085 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= 3.23D-11 DEPred=-1.37D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.13120328D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31094 0.68906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 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-0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.405123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721225 2.571826 2 9 0 -3.563309 -1.081521 1.750250 3 9 0 -7.003138 -1.086623 -1.416481 4 8 0 -0.861107 0.263033 -1.266406 5 7 0 -2.108808 2.032588 0.713288 6 7 0 1.543385 -1.030776 0.240098 7 7 0 -1.804692 2.730446 -0.400503 8 7 0 -3.488003 3.731853 0.714521 9 7 0 8.626458 0.976561 -1.667302 10 6 0 -1.548773 -0.219150 -0.143076 11 6 0 -0.888385 -1.573931 0.260458 12 6 0 -1.411887 0.799744 1.011157 13 6 0 -3.027570 -0.455749 -0.472383 14 6 0 -0.801913 -2.522848 -0.936003 15 6 0 0.473211 -1.397031 0.874663 16 6 0 -3.961895 -0.872447 0.475499 17 6 0 -3.506018 -0.265218 -1.770080 18 6 0 2.642921 -0.977233 1.065332 19 6 0 -5.298924 -1.091102 0.190652 20 6 0 -4.839349 -0.472331 -2.107398 21 6 0 -3.115135 2.640389 1.360367 22 6 0 2.394475 -1.319042 2.371416 23 6 0 -5.715836 -0.882093 -1.115301 24 6 0 3.936051 -0.568144 0.499408 25 6 0 -2.661471 3.737624 -0.355454 26 6 0 5.118845 -0.609027 1.251263 27 6 0 3.995119 -0.122752 -0.828467 28 6 0 6.325098 -0.212458 0.699463 29 6 0 5.197000 0.275442 -1.390866 30 6 0 6.371546 0.234024 -0.628612 31 6 0 7.614836 0.643447 -1.202032 32 1 0 -1.536536 -2.017184 1.023376 33 1 0 -0.351232 1.024860 1.150474 34 1 0 -1.821712 0.405569 1.941224 35 1 0 -0.139619 -2.106743 -1.696435 36 1 0 -1.790431 -2.680077 -1.375173 37 1 0 -0.406707 -3.491391 -0.618880 38 1 0 -1.041927 1.220510 -1.327618 39 1 0 -2.795733 0.047148 -2.527373 40 1 0 -5.987950 -1.412758 0.962318 41 1 0 -5.199565 -0.321572 -3.118705 42 1 0 -3.531563 2.262154 2.283752 43 1 0 3.077079 -1.351367 3.208472 44 1 0 -2.680786 4.500112 -1.121911 45 1 0 5.103972 -0.961121 2.277620 46 1 0 3.079674 -0.093627 -1.408915 47 1 0 7.235629 -0.248654 1.288013 48 1 0 5.233739 0.620506 -2.418762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608791 4.267310 6.290360 0.000000 5 N 5.067092 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325547 8.705769 3.118506 4.790264 7 N 5.927939 4.716944 6.528864 2.779976 1.349082 8 N 7.147241 4.924121 6.333644 4.780937 2.188533 9 N 9.349040 12.825981 15.767178 9.522801 11.046644 10 C 3.857071 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665036 2.951954 6.380744 2.403895 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905471 14 C 3.915708 4.113233 6.383478 2.806030 5.017981 15 C 1.748712 4.142426 7.825694 3.020000 4.295947 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246781 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244780 9.960814 4.387878 5.635769 19 C 6.524280 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656902 21 C 5.947512 3.769016 6.059544 4.199096 1.341949 22 C 1.711967 5.994785 10.134955 5.131815 5.853407 23 C 7.483953 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620273 11.117792 5.178965 6.584063 25 C 7.067901 5.335865 6.576413 4.017951 2.086813 26 C 4.704571 8.709307 12.421249 6.546677 7.714047 27 C 4.969550 8.043560 11.056060 4.891171 6.654354 28 C 6.078417 9.981984 13.523433 7.465405 8.727611 29 C 6.287439 9.404837 12.275962 6.059398 7.803196 30 C 6.763993 10.300048 13.462801 7.260778 8.772226 31 C 8.189154 11.689414 14.721559 8.484720 10.007369 32 H 2.771180 2.347684 6.058265 3.301317 4.101745 33 H 3.279869 3.887674 7.436093 2.584891 2.072613 34 H 3.390613 2.298057 6.352007 3.351413 2.058505 35 H 4.375485 4.965116 6.944560 2.514221 5.178662 36 H 4.786867 3.932778 5.450974 3.088263 5.164518 37 H 3.825551 4.624326 7.066257 3.836857 5.931793 38 H 5.200361 4.596736 6.392714 0.976322 2.441927 39 H 6.453548 4.490114 4.496863 2.319357 3.862087 40 H 6.927124 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595331 4.753419 5.457015 42 H 5.849631 3.386118 6.079298 4.871493 2.131499 43 H 2.447902 6.803968 11.093739 6.175770 6.676116 44 H 8.004238 6.338989 7.069732 4.613562 3.127904 45 H 4.436945 8.684145 12.658762 7.045626 7.964524 46 H 4.894650 7.421959 10.131594 3.959453 5.995405 47 H 6.780631 10.840867 14.517540 8.505529 9.636021 48 H 7.110598 9.882591 12.395967 6.213120 8.106584 6 7 8 9 10 6 N 0.000000 7 N 5.076099 0.000000 8 N 6.944247 2.253803 0.000000 9 N 7.605097 10.653158 12.650094 0.000000 10 C 3.219783 2.971848 4.484028 10.358008 0.000000 11 C 2.491774 4.450186 5.925835 10.037605 1.560251 12 C 3.560754 2.423776 3.604928 10.391044 1.545683 13 C 4.661750 3.413567 4.376842 11.802361 1.533383 14 C 3.018263 5.374888 7.004326 10.083395 2.548245 15 C 1.296953 4.883745 6.482462 8.864026 2.551787 16 C 5.512585 4.289726 4.634790 12.902599 2.575382 17 C 5.488476 3.707325 4.706394 12.196293 2.545599 18 C 1.375811 5.973007 7.738655 6.862020 4.427780 19 C 6.842753 5.211847 5.178297 14.200123 3.864622 20 C 6.823627 4.730794 5.240660 13.550680 3.840644 21 C 6.036081 2.196824 1.321908 12.239286 3.590376 22 C 2.313000 6.458707 7.928454 7.772944 4.804335 23 C 7.386169 5.372003 5.440586 14.472757 4.330026 24 C 2.450739 6.681816 8.582122 5.392649 5.533343 25 C 6.385384 1.323068 1.352047 11.694519 4.115734 26 C 3.739551 7.862301 9.654489 4.830679 6.822999 27 C 2.824419 6.477785 8.557797 4.833367 5.586931 28 C 4.872929 8.715738 10.576140 3.508789 7.918823 29 C 4.208937 7.485423 9.581686 3.511292 6.878012 30 C 5.066115 8.551902 10.547489 2.591305 7.948118 31 C 6.461059 9.681194 11.682656 1.162248 9.264837 32 H 3.327527 4.963802 6.079065 10.931089 2.143289 33 H 2.940067 2.725271 4.166197 9.409629 2.157531 34 H 4.034947 3.299853 3.917332 11.068503 2.192961 35 H 2.782152 5.277339 7.149376 9.292562 2.821639 36 H 4.055073 5.497631 6.954237 11.043908 2.762720 37 H 3.255046 6.380698 7.965399 10.132120 3.498323 38 H 3.769597 1.929057 4.057149 9.677426 1.932008 39 H 5.258208 3.564523 4.956426 11.492170 2.703829 40 H 7.575521 6.043432 5.725221 15.040102 4.727884 41 H 7.566499 5.313060 5.835522 13.962472 4.710960 42 H 6.385531 3.225927 2.150441 12.848388 3.997227 43 H 3.356522 7.315572 8.669441 7.745194 5.823513 44 H 7.091503 2.102306 2.148093 11.856080 4.950860 45 H 4.102942 8.278264 9.914097 5.632489 7.118238 46 H 2.440835 5.731432 7.891619 5.654987 4.800065 47 H 5.840504 9.667136 11.452930 3.488472 8.900259 48 H 4.838903 7.620021 9.775823 3.493138 7.203210 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072684 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834273 4.483826 17 C 3.561996 3.640715 1.396149 3.620050 4.910187 18 C 3.670694 4.427421 5.898388 4.273306 2.218158 19 C 4.437437 4.399725 2.449967 4.852047 5.820568 20 C 4.736072 4.805315 2.440510 4.677358 6.162066 21 C 4.891698 2.531991 3.598989 6.106008 5.423367 22 C 3.911302 4.563765 6.183125 4.754478 2.436720 23 C 5.067113 5.086685 2.796763 5.183711 6.521458 24 C 4.933953 5.543776 7.032000 5.322554 3.580381 25 C 5.633454 3.472783 4.210948 6.556562 6.140367 26 C 6.164377 6.685264 8.328177 6.595621 4.727017 27 C 5.209635 5.785407 7.039591 5.365030 4.114399 28 C 7.353956 7.809138 9.428934 7.668568 5.973147 29 C 6.571070 7.051383 8.307936 6.635080 5.499452 30 C 7.534305 7.974379 9.425687 7.691122 6.301630 31 C 8.908446 9.295395 10.723872 8.996547 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140378 2.573195 34 H 2.759437 1.090117 2.832219 4.230136 3.107023 35 H 2.161937 4.171018 3.544622 1.090888 2.736750 36 H 2.170837 4.236392 2.700588 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771431 3.741284 39 H 3.746715 3.873321 2.128294 3.621140 4.934116 40 H 5.150160 5.083099 3.426089 5.633019 6.461775 41 H 5.619023 5.714859 3.426162 5.380441 7.020256 42 H 5.078943 2.872485 3.903498 6.380757 5.604765 43 H 4.946233 5.441166 7.184536 5.796173 3.496981 44 H 6.482102 4.455649 5.010261 7.272324 6.979277 45 H 6.352387 6.867387 8.598831 6.902597 4.858215 46 H 4.552318 5.179670 6.189237 4.603420 3.702329 47 H 8.295290 8.715236 10.415140 8.644090 6.871676 48 H 7.033788 7.480696 8.555462 6.964793 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631929 6.808522 0.000000 19 C 1.384411 2.782277 7.990678 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720217 4.288945 6.806574 4.478972 4.968635 22 C 6.648112 7.285489 1.372740 7.999755 8.550140 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903843 7.786317 1.469629 9.254922 9.154904 25 C 4.861516 4.328646 7.237754 5.529103 5.053333 26 C 9.117623 9.145217 2.510049 10.482710 10.510229 27 C 8.097929 7.561349 2.478921 9.399763 8.933403 28 C 10.310576 10.136679 3.778514 11.668281 11.514811 29 C 9.417342 8.728038 3.758380 10.702012 10.089642 30 C 10.450998 9.955826 4.270742 11.773998 11.330045 31 C 11.795455 11.172366 5.699779 13.103947 12.536801 32 H 2.737327 3.840786 4.307101 3.963158 4.805922 33 H 4.134278 4.488498 3.602856 5.466096 5.744432 34 H 2.891723 4.130451 4.755237 4.170794 5.125249 35 H 4.566244 3.837875 4.079911 5.586686 4.992760 36 H 3.377539 2.988433 5.339508 4.157665 3.834866 37 H 4.549275 4.619436 4.296253 5.509131 5.565854 38 H 4.019691 2.911169 4.912676 5.076487 4.230151 39 H 3.350049 1.084237 6.598169 3.866425 2.150025 40 H 2.152632 3.865596 8.642466 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644268 4.777219 7.078307 4.330007 5.335720 43 H 7.566087 8.324834 2.218450 8.906874 9.576064 44 H 5.749552 4.879499 7.945263 6.311826 5.509607 45 H 9.243672 9.539397 2.743479 10.610965 10.878278 46 H 7.330844 6.597820 2.663345 8.588042 7.958782 47 H 11.244281 11.168491 4.655468 12.610668 12.545276 48 H 9.755272 8.808442 4.626447 10.985246 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859673 0.000000 23 C 5.029956 8.838849 0.000000 24 C 7.794560 2.538645 9.791055 0.000000 25 C 2.086570 7.652992 5.590017 7.924502 0.000000 26 C 8.852629 3.030026 11.093489 1.402127 9.055840 27 C 7.936099 3.772589 9.744820 1.401826 7.709503 28 C 9.884004 4.412454 12.195321 2.423650 9.872913 29 C 9.069391 4.954926 10.977513 2.423792 8.649529 30 C 9.987180 5.218169 12.148555 2.801346 9.692535 31 C 11.210975 6.623675 13.417958 4.230403 10.765367 32 H 4.929354 4.213961 4.830001 5.685374 6.023659 33 H 3.208295 3.810968 6.127738 4.619777 3.868348 34 H 2.646651 4.575542 5.115136 6.014881 4.133100 35 H 6.382241 4.856904 5.738613 4.878535 6.504967 36 H 6.127429 5.779514 4.325400 6.384897 6.556327 37 H 6.989402 4.637627 5.936474 5.353082 7.577071 38 H 3.679609 5.651640 5.129468 5.596210 3.147045 39 H 4.684169 7.266558 3.374083 7.406544 4.284258 40 H 4.983925 8.500552 2.161516 9.970630 6.271237 41 H 5.760222 9.423684 2.143443 9.829091 5.527617 42 H 1.081255 6.924636 5.119658 8.182893 3.146343 43 H 7.595599 1.080581 9.809718 2.947932 8.457562 44 H 3.131922 8.474914 6.178973 8.491079 1.081304 45 H 9.020308 2.734645 11.339594 2.163448 9.450577 46 H 7.315698 4.032622 8.835659 2.144818 6.982050 47 H 10.746634 5.075064 13.187782 3.407519 10.795554 48 H 9.384319 5.896530 11.128791 3.407726 8.735446 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717166 3.718731 2.451874 2.452961 1.429058 32 H 6.806536 6.133303 8.072623 7.511671 8.386583 33 H 5.709771 4.911617 6.804979 6.148407 6.999022 34 H 7.048176 6.464197 8.264045 7.770591 8.588538 35 H 6.211563 4.667509 7.149909 5.852151 7.001050 36 H 7.676295 6.349125 8.732414 7.586799 8.698690 37 H 6.506702 5.546866 7.603066 6.796066 7.734567 38 H 6.924807 5.236920 7.774028 6.310417 7.511415 39 H 8.794839 7.002200 9.678296 8.076357 9.363718 40 H 11.139585 10.224123 12.374205 11.553813 12.569809 41 H 11.209319 9.477707 12.141176 10.556060 11.849045 42 H 9.172747 8.486733 10.285302 9.676655 10.519827 43 H 2.924132 4.318469 4.259327 5.319257 5.300019 44 H 9.621305 8.125558 10.326261 8.943136 10.019360 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314926 3.267282 0.000000 34 H 9.949125 2.606435 1.780764 0.000000 35 H 8.242545 3.058884 4.237524 4.730086 0.000000 36 H 9.976715 2.501384 4.709219 4.529975 1.776824 37 H 9.043345 2.479275 4.850795 4.872645 1.774743 38 H 8.676884 4.031684 2.579977 3.457966 3.467102 39 H 10.511520 4.295912 4.523059 4.587542 3.519182 40 H 13.926528 4.492677 6.144101 4.649958 6.461700 41 H 12.992836 5.783573 6.598872 6.127113 5.550923 42 H 11.790383 4.886862 3.595793 2.547121 6.814282 43 H 6.634989 5.148146 4.651357 5.356388 5.914039 44 H 10.994550 6.956056 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913868 7.067256 6.678384 46 H 4.599323 5.561070 4.424093 5.957870 3.807774 47 H 2.672071 8.952576 7.694233 9.104402 8.170294 48 H 2.674057 8.040046 6.640395 8.296690 6.068987 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972039 4.807060 0.000000 39 H 3.126652 4.676650 2.427349 0.000000 40 H 4.968815 6.162076 6.053185 4.949699 0.000000 41 H 4.497182 6.266448 4.782464 2.502806 4.297324 42 H 6.391003 7.161933 4.508360 5.347394 4.613567 43 H 6.816738 5.600454 6.645064 8.327405 9.339364 44 H 7.239613 8.323978 3.672052 4.670913 7.088256 45 H 7.989399 6.720086 7.451801 9.301070 11.178763 46 H 5.514416 4.931917 4.326795 5.982572 9.464917 47 H 9.719781 8.518033 8.804425 10.736521 13.278715 48 H 7.830829 7.208460 6.398014 8.050649 11.895048 41 42 43 44 45 41 H 0.000000 42 H 6.216464 0.000000 43 H 10.468834 7.588596 0.000000 44 H 5.794832 4.163030 9.281435 0.000000 45 H 11.648701 9.217484 2.264305 10.098730 0.000000 46 H 8.457017 7.930571 4.785622 7.373446 4.294283 47 H 13.193125 11.100815 4.711442 11.255834 2.455788 48 H 10.499107 10.081625 6.340759 8.909145 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757878 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6975503012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1450 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000253 -0.000001346 -0.000000963 2 9 0.000000159 -0.000001163 -0.000000309 3 9 -0.000000058 0.000000350 -0.000000129 4 8 -0.000000125 0.000000633 0.000000234 5 7 -0.000000289 -0.000000478 0.000001467 6 7 0.000000172 -0.000000040 -0.000000678 7 7 -0.000000064 0.000000058 0.000001597 8 7 -0.000000209 -0.000000707 0.000002400 9 7 -0.000000081 0.000001408 0.000000035 10 6 -0.000000049 -0.000000047 0.000000048 11 6 0.000000039 -0.000000180 -0.000000762 12 6 0.000000011 -0.000000617 0.000000542 13 6 -0.000000085 0.000000067 -0.000000058 14 6 0.000000084 0.000000428 -0.000001297 15 6 0.000000064 -0.000000487 -0.000000611 16 6 0.000000017 -0.000000471 -0.000000353 17 6 0.000000023 0.000000749 0.000000282 18 6 0.000000041 -0.000000440 -0.000000663 19 6 0.000000186 -0.000000405 -0.000000164 20 6 -0.000000141 0.000000852 0.000000074 21 6 0.000000030 -0.000000986 0.000001635 22 6 0.000000212 -0.000001163 -0.000000734 23 6 0.000000003 0.000000266 -0.000000063 24 6 0.000000108 -0.000000031 -0.000000515 25 6 -0.000000277 0.000000137 0.000002178 26 6 0.000000168 -0.000000379 -0.000000570 27 6 -0.000000011 0.000000691 -0.000000293 28 6 0.000000069 0.000000031 -0.000000575 29 6 0.000000060 0.000001033 -0.000000017 30 6 0.000000056 0.000000737 -0.000000284 31 6 -0.000000493 0.000000962 0.000000133 32 1 0.000000207 -0.000000655 -0.000000967 33 1 0.000000011 -0.000000639 0.000000644 34 1 0.000000105 -0.000001164 0.000000348 35 1 0.000000015 0.000000907 -0.000001080 36 1 0.000000091 0.000000644 -0.000001286 37 1 0.000000156 0.000000310 -0.000001815 38 1 -0.000000127 0.000000658 0.000000773 39 1 -0.000000164 0.000001207 0.000000239 40 1 0.000000126 -0.000000876 -0.000000389 41 1 -0.000000183 0.000001393 0.000000156 42 1 0.000000030 -0.000001409 0.000001386 43 1 0.000000258 -0.000001566 -0.000000873 44 1 -0.000000317 0.000000469 0.000002622 45 1 0.000000170 -0.000000944 -0.000000767 46 1 -0.000000090 0.000000919 -0.000000177 47 1 0.000000040 -0.000000285 -0.000000518 48 1 -0.000000201 0.000001572 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000043 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= -4.55D-12 DEPred=-3.41D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.96388874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72760 0.27240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 -0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 -0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 0.00000 -0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 0.00000 -0.00000 0.00000 -0.00000 2.89038 R20 2.84244 0.00000 -0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 -0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 -0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 -0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 0.00000 0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 0.00000 2.61875 R37 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 -0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 0.00000 1.87188 A3 2.09675 -0.00000 -0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 -0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 -0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 -0.00000 0.00000 0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 -0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 -0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 -0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 -0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 -0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 -0.00000 0.00000 -0.00000 1.98245 A37 2.11054 0.00000 0.00000 -0.00000 0.00000 2.11054 A38 2.18997 -0.00000 -0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 -0.00000 0.00000 2.15838 A42 2.13368 0.00000 -0.00000 0.00000 0.00000 2.13368 A43 2.05333 0.00000 0.00000 -0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 0.00000 -0.00000 2.09615 A45 2.00023 0.00000 -0.00000 0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 -0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 -0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 -0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 -0.00000 0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 0.00000 1.92252 A58 2.10812 0.00000 -0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 -0.00000 0.00000 0.00000 2.08592 A62 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 -0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 -0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 -0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 0.00000 2.10878 A73 2.07147 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-0.71618 D7 1.40695 0.00000 -0.00000 0.00000 -0.00000 1.40695 D8 3.10188 0.00000 -0.00000 0.00000 -0.00000 3.10187 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 -0.00000 -0.00000 0.00000 -0.00000 -0.99422 D11 1.08933 0.00000 -0.00000 0.00000 -0.00000 1.08933 D12 -3.13123 -0.00000 -0.00000 0.00000 -0.00000 -3.13123 D13 2.09610 -0.00000 -0.00000 0.00000 -0.00000 2.09610 D14 -2.10353 0.00000 -0.00000 0.00000 -0.00000 -2.10353 D15 -0.04091 -0.00000 -0.00000 0.00000 -0.00000 -0.04091 D16 -0.00702 0.00000 -0.00000 0.00000 -0.00000 -0.00702 D17 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D18 -3.10159 0.00000 0.00000 -0.00000 -0.00000 -3.10159 D19 0.04682 -0.00000 0.00000 -0.00000 0.00000 0.04682 D20 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 -0.00000 0.00000 -0.00000 -0.00000 -3.12479 D22 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D23 -3.13385 -0.00000 -0.00000 -0.00000 -0.00000 -3.13385 D24 0.00415 -0.00000 -0.00000 0.00000 0.00000 0.00415 D25 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D26 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D27 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 0.00000 -0.00000 0.00000 0.00000 3.13883 D30 -0.90734 -0.00000 -0.00000 0.00000 -0.00000 -0.90734 D31 1.25610 -0.00000 -0.00000 0.00000 -0.00000 1.25610 D32 -2.97755 -0.00000 -0.00000 0.00000 -0.00000 -2.97755 D33 -2.97795 -0.00000 -0.00000 0.00000 -0.00000 -2.97795 D34 -0.81451 -0.00000 -0.00000 0.00000 -0.00000 -0.81451 D35 1.23503 -0.00000 -0.00000 0.00000 -0.00000 1.23503 D36 1.18913 -0.00000 -0.00000 0.00000 -0.00000 1.18913 D37 -2.93062 -0.00000 -0.00000 0.00000 -0.00000 -2.93062 D38 -0.88108 -0.00000 -0.00000 0.00000 -0.00000 -0.88108 D39 1.17210 0.00000 0.00000 -0.00000 0.00000 1.17210 D40 -0.91222 -0.00000 0.00000 -0.00000 0.00000 -0.91222 D41 -3.01295 0.00000 0.00000 -0.00000 0.00000 -3.01295 D42 -3.05994 0.00000 0.00000 -0.00000 0.00000 -3.05994 D43 1.13894 0.00000 0.00000 -0.00000 0.00000 1.13894 D44 -0.96180 0.00000 0.00000 -0.00000 0.00000 -0.96180 D45 -0.95516 0.00000 0.00000 -0.00000 0.00000 -0.95516 D46 -3.03947 -0.00000 0.00000 -0.00000 0.00000 -3.03947 D47 1.14298 0.00000 0.00000 -0.00000 0.00000 1.14298 D48 -3.08549 -0.00000 0.00000 -0.00000 -0.00000 -3.08549 D49 0.06267 -0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 -0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 -0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 0.00000 0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 -0.00000 0.00000 0.00000 1.12464 D55 -0.97655 0.00000 -0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 0.00000 -0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 0.00000 -0.00000 0.00000 0.00000 -1.06628 D58 3.11570 0.00000 -0.00000 0.00000 0.00000 3.11570 D59 1.02455 0.00000 -0.00000 0.00000 0.00000 1.02455 D60 -3.11777 -0.00000 -0.00000 0.00000 0.00000 -3.11777 D61 1.06422 0.00000 -0.00000 0.00000 0.00000 1.06422 D62 -1.02694 0.00000 -0.00000 0.00000 0.00000 -1.02694 D63 1.93050 -0.00000 -0.00001 0.00000 -0.00000 1.93050 D64 -1.23583 -0.00000 -0.00001 0.00000 -0.00000 -1.23584 D65 -2.17803 -0.00000 -0.00001 0.00000 -0.00000 -2.17804 D66 0.93882 -0.00000 -0.00001 0.00000 -0.00000 0.93881 D67 -0.10804 -0.00000 -0.00001 0.00000 -0.00000 -0.10805 D68 3.00881 -0.00000 -0.00001 0.00000 -0.00000 3.00881 D69 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D70 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D71 3.13635 0.00000 0.00000 -0.00000 0.00000 3.13635 D72 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D73 3.13928 -0.00000 -0.00000 0.00000 -0.00000 3.13928 D74 0.00651 -0.00000 -0.00000 0.00000 -0.00000 0.00651 D75 0.00382 -0.00000 -0.00000 0.00000 -0.00000 0.00382 D76 -3.12895 -0.00000 -0.00000 -0.00000 -0.00000 -3.12895 D77 -3.13899 0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D78 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 -0.00000 -0.00000 -0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 -0.00000 -0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 -0.00000 0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 -0.00000 -0.00000 -0.00000 -0.00000 -3.13456 D87 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D88 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03798 -0.00000 -0.00000 -0.00001 -0.00001 -3.03800 D90 0.10438 -0.00000 -0.00000 -0.00001 -0.00001 0.10436 D91 0.10925 -0.00000 -0.00000 -0.00001 -0.00001 0.10923 D92 -3.03158 -0.00000 -0.00000 -0.00001 -0.00001 -3.03159 D93 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 -0.00000 0.00000 -0.00000 0.00166 D95 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D96 -3.14014 0.00000 -0.00000 0.00000 -0.00000 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-3.13970 D115 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 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 0.000010 0.000004 NO Predicted change in Energy=-4.491947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721219 2.571825 2 9 0 -3.563309 -1.081526 1.750247 3 9 0 -7.003137 -1.086625 -1.416485 4 8 0 -0.861108 0.263039 -1.266404 5 7 0 -2.108812 2.032588 0.713293 6 7 0 1.543386 -1.030775 0.240096 7 7 0 -1.804696 2.730449 -0.400496 8 7 0 -3.488008 3.731850 0.714530 9 7 0 8.626462 0.976548 -1.667305 10 6 0 -1.548774 -0.219148 -0.143076 11 6 0 -0.888384 -1.573929 0.260456 12 6 0 -1.411889 0.799744 1.011160 13 6 0 -3.027570 -0.455748 -0.472384 14 6 0 -0.801911 -2.522843 -0.936007 15 6 0 0.473212 -1.397029 0.874662 16 6 0 -3.961895 -0.872449 0.475496 17 6 0 -3.506018 -0.265214 -1.770080 18 6 0 2.642922 -0.977230 1.065331 19 6 0 -5.298923 -1.091105 0.190649 20 6 0 -4.839349 -0.472328 -2.107399 21 6 0 -3.115140 2.640386 1.360374 22 6 0 2.394474 -1.319037 2.371416 23 6 0 -5.715835 -0.882093 -1.115303 24 6 0 3.936052 -0.568143 0.499407 25 6 0 -2.661477 3.737625 -0.355444 26 6 0 5.118843 -0.609011 1.251268 27 6 0 3.995124 -0.122770 -0.828474 28 6 0 6.325097 -0.212445 0.699467 29 6 0 5.197006 0.275420 -1.390874 30 6 0 6.371549 0.234017 -0.628614 31 6 0 7.614840 0.643436 -1.202035 32 1 0 -1.536535 -2.017184 1.023372 33 1 0 -0.351234 1.024861 1.150477 34 1 0 -1.821714 0.405566 1.941226 35 1 0 -0.139617 -2.106736 -1.696439 36 1 0 -1.790428 -2.680072 -1.375178 37 1 0 -0.406704 -3.491387 -0.618886 38 1 0 -1.041929 1.220515 -1.327615 39 1 0 -2.795733 0.047155 -2.527372 40 1 0 -5.987949 -1.412764 0.962314 41 1 0 -5.199564 -0.321567 -3.118706 42 1 0 -3.531567 2.262148 2.283758 43 1 0 3.077078 -1.351362 3.208472 44 1 0 -2.680792 4.500116 -1.121900 45 1 0 5.103968 -0.961089 2.277630 46 1 0 3.079682 -0.093657 -1.408926 47 1 0 7.235626 -0.248628 1.288021 48 1 0 5.233748 0.620469 -2.418774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735256 4.675535 0.000000 4 O 4.608789 4.267309 6.290360 0.000000 5 N 5.067086 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325548 8.705770 3.118507 4.790267 7 N 5.927934 4.716944 6.528864 2.779976 1.349082 8 N 7.147235 4.924121 6.333645 4.780937 2.188533 9 N 9.349039 12.825984 15.767180 9.522805 11.046655 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388827 3.834250 12 C 3.665031 2.951954 6.380744 2.403895 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915710 4.113232 6.383477 2.806030 5.017981 15 C 1.748712 4.142426 7.825694 3.019999 4.295947 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246780 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244781 9.960814 4.387878 5.635770 19 C 6.524279 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656902 21 C 5.947506 3.769016 6.059544 4.199096 1.341949 22 C 1.711967 5.994785 10.134954 5.131814 5.853405 23 C 7.483952 3.589501 1.337793 4.990244 4.984952 24 C 3.977823 7.620275 11.117793 5.178967 6.584067 25 C 7.067896 5.335864 6.576412 4.017951 2.086813 26 C 4.704571 8.709306 12.421249 6.546675 7.714043 27 C 4.969551 8.043565 11.056063 4.891178 6.654371 28 C 6.078417 9.981984 13.523433 7.465405 8.727610 29 C 6.287439 9.404843 12.275965 6.059405 7.803213 30 C 6.763993 10.300051 13.462803 7.260781 8.772235 31 C 8.189154 11.689417 14.721560 8.484724 10.007379 32 H 2.771181 2.347683 6.058265 3.301317 4.101744 33 H 3.279863 3.887674 7.436093 2.584891 2.072613 34 H 3.390608 2.298057 6.352007 3.351413 2.058505 35 H 4.375486 4.965115 6.944560 2.514222 5.178662 36 H 4.786868 3.932777 5.450973 3.088263 5.164518 37 H 3.825554 4.624325 7.066256 3.836857 5.931793 38 H 5.200358 4.596736 6.392714 0.976322 2.441927 39 H 6.453546 4.490114 4.496863 2.319357 3.862087 40 H 6.927123 2.570883 2.606848 5.836095 5.194244 41 H 8.345638 5.192454 2.595332 4.753419 5.457015 42 H 5.849625 3.386118 6.079299 4.871493 2.131499 43 H 2.447902 6.803967 11.093739 6.175768 6.676113 44 H 8.004233 6.338989 7.069732 4.613562 3.127905 45 H 4.436945 8.684142 12.658761 7.045622 7.964512 46 H 4.894651 7.421966 10.131597 3.959465 5.995432 47 H 6.780631 10.840866 14.517539 8.505527 9.636015 48 H 7.110598 9.882598 12.395971 6.213130 8.106609 6 7 8 9 10 6 N 0.000000 7 N 5.076102 0.000000 8 N 6.944250 2.253803 0.000000 9 N 7.605097 10.653170 12.650108 0.000000 10 C 3.219784 2.971848 4.484028 10.358011 0.000000 11 C 2.491774 4.450186 5.925835 10.037604 1.560251 12 C 3.560757 2.423776 3.604928 10.391051 1.545683 13 C 4.661751 3.413567 4.376842 11.802363 1.533383 14 C 3.018262 5.374889 7.004326 10.083390 2.548246 15 C 1.296953 4.883745 6.482462 8.864026 2.551787 16 C 5.512586 4.289726 4.634790 12.902602 2.575382 17 C 5.488477 3.707325 4.706393 12.196295 2.545598 18 C 1.375811 5.973009 7.738656 6.862019 4.427781 19 C 6.842754 5.211847 5.178297 14.200125 3.864622 20 C 6.823628 4.730794 5.240660 13.550682 3.840644 21 C 6.036084 2.196824 1.321908 12.239298 3.590376 22 C 2.313000 6.458704 7.928451 7.772943 4.804334 23 C 7.386170 5.372003 5.440586 14.472759 4.330026 24 C 2.450739 6.681821 8.582127 5.392648 5.533344 25 C 6.385388 1.323068 1.352047 11.694533 4.115734 26 C 3.739552 7.862297 9.654484 4.830679 6.822998 27 C 2.824418 6.477804 8.557817 4.833366 5.586937 28 C 4.872929 8.715737 10.576139 3.508789 7.918823 29 C 4.208937 7.485442 9.581707 3.511291 6.878019 30 C 5.066115 8.551912 10.547500 2.591305 7.948121 31 C 6.461058 9.681205 11.682669 1.162248 9.264840 32 H 3.327527 4.963802 6.079065 10.931088 2.143289 33 H 2.940071 2.725271 4.166197 9.409637 2.157531 34 H 4.034949 3.299853 3.917332 11.068510 2.192961 35 H 2.782150 5.277340 7.149377 9.292558 2.821639 36 H 4.055072 5.497631 6.954237 11.043904 2.762720 37 H 3.255044 6.380698 7.965399 10.132113 3.498323 38 H 3.769599 1.929058 4.057150 9.677432 1.932008 39 H 5.258209 3.564523 4.956425 11.492172 2.703829 40 H 7.575521 6.043432 5.725221 15.040104 4.727884 41 H 7.566499 5.313059 5.835522 13.962474 4.710959 42 H 6.385534 3.225927 2.150441 12.848399 3.997227 43 H 3.356522 7.315569 8.669438 7.745195 5.823511 44 H 7.091506 2.102306 2.148093 11.856096 4.950860 45 H 4.102943 8.278251 9.914082 5.632488 7.118235 46 H 2.440834 5.731461 7.891649 5.654987 4.800075 47 H 5.840505 9.667130 11.452923 3.488472 8.900258 48 H 4.838902 7.620050 9.775854 3.493138 7.203219 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072684 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834272 4.483826 17 C 3.561997 3.640715 1.396149 3.620050 4.910187 18 C 3.670694 4.427422 5.898388 4.273306 2.218158 19 C 4.437437 4.399725 2.449967 4.852046 5.820568 20 C 4.736072 4.805315 2.440510 4.677358 6.162066 21 C 4.891698 2.531991 3.598988 6.106008 5.423366 22 C 3.911302 4.563763 6.183124 4.754479 2.436720 23 C 5.067113 5.086685 2.796763 5.183711 6.521458 24 C 4.933953 5.543779 7.032002 5.322552 3.580382 25 C 5.633454 3.472783 4.210947 6.556562 6.140367 26 C 6.164378 6.685261 8.328176 6.595624 4.727018 27 C 5.209634 5.785420 7.039596 5.365022 4.114399 28 C 7.353956 7.809138 9.428934 7.668569 5.973147 29 C 6.571070 7.051396 8.307941 6.635072 5.499452 30 C 7.534305 7.974385 9.425690 7.691118 6.301630 31 C 8.908446 9.295402 10.723874 8.996543 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573195 34 H 2.759437 1.090117 2.832219 4.230136 3.107023 35 H 2.161937 4.171018 3.544622 1.090888 2.736750 36 H 2.170837 4.236392 2.700588 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771432 3.741284 39 H 3.746715 3.873321 2.128294 3.621141 4.934116 40 H 5.150159 5.083100 3.426088 5.633018 6.461775 41 H 5.619023 5.714859 3.426162 5.380441 7.020256 42 H 5.078942 2.872484 3.903498 6.380756 5.604765 43 H 4.946233 5.441164 7.184535 5.796174 3.496981 44 H 6.482102 4.455649 5.010261 7.272324 6.979277 45 H 6.352389 6.867378 8.598829 6.902604 4.858216 46 H 4.552317 5.179690 6.189244 4.603407 3.702328 47 H 8.295291 8.715231 10.415139 8.644094 6.871676 48 H 7.033787 7.480714 8.555469 6.964782 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631930 6.808523 0.000000 19 C 1.384410 2.782277 7.990678 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720217 4.288945 6.806575 4.478972 4.968635 22 C 6.648111 7.285488 1.372740 7.999754 8.550140 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903844 7.786318 1.469629 9.254923 9.154905 25 C 4.861516 4.328645 7.237756 5.529103 5.053333 26 C 9.117622 9.145216 2.510049 10.482709 10.510229 27 C 8.097933 7.561352 2.478922 9.399766 8.933406 28 C 10.310576 10.136679 3.778514 11.668281 11.514811 29 C 9.417347 8.728042 3.758380 10.702016 10.089646 30 C 10.451000 9.955828 4.270742 11.774000 11.330047 31 C 11.795457 11.172368 5.699779 13.103949 12.536803 32 H 2.737327 3.840786 4.307101 3.963158 4.805922 33 H 4.134279 4.488498 3.602858 5.466097 5.744432 34 H 2.891723 4.130451 4.755238 4.170795 5.125249 35 H 4.566244 3.837875 4.079911 5.586685 4.992760 36 H 3.377538 2.988434 5.339508 4.157664 3.834866 37 H 4.549274 4.619436 4.296252 5.509130 5.565854 38 H 4.019691 2.911169 4.912677 5.076487 4.230151 39 H 3.350049 1.084237 6.598169 3.866425 2.150025 40 H 2.152632 3.865596 8.642467 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644269 4.777219 7.078308 4.330007 5.335720 43 H 7.566086 8.324834 2.218450 8.906873 9.576063 44 H 5.749552 4.879498 7.945264 6.311826 5.509607 45 H 9.243669 9.539395 2.743479 10.610963 10.878277 46 H 7.330851 6.597826 2.663345 8.588048 7.958787 47 H 11.244280 11.168490 4.655468 12.610667 12.545275 48 H 9.755279 8.808448 4.626447 10.985251 10.136983 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029956 8.838849 0.000000 24 C 7.794565 2.538646 9.791056 0.000000 25 C 2.086570 7.652989 5.590017 7.924507 0.000000 26 C 8.852625 3.030025 11.093488 1.402127 9.055836 27 C 7.936116 3.772589 9.744823 1.401826 7.709524 28 C 9.884002 4.412454 12.195321 2.423649 9.872913 29 C 9.069410 4.954927 10.977517 2.423792 8.649552 30 C 9.987190 5.218169 12.148557 2.801346 9.692547 31 C 11.210986 6.623675 13.417960 4.230402 10.765380 32 H 4.929353 4.213961 4.830001 5.685374 6.023659 33 H 3.208295 3.810966 6.127738 4.619781 3.868348 34 H 2.646650 4.575540 5.115136 6.014884 4.133100 35 H 6.382242 4.856905 5.738613 4.878533 6.504968 36 H 6.127428 5.779514 4.325399 6.384896 6.556327 37 H 6.989401 4.637629 5.936474 5.353079 7.577072 38 H 3.679609 5.651638 5.129467 5.596213 3.147046 39 H 4.684169 7.266557 3.374083 7.406545 4.284258 40 H 4.983925 8.500552 2.161516 9.970631 6.271237 41 H 5.760222 9.423683 2.143443 9.829092 5.527616 42 H 1.081255 6.924633 5.119658 8.182897 3.146343 43 H 7.595596 1.080581 9.809718 2.947932 8.457559 44 H 3.131922 8.474911 6.178972 8.491085 1.081304 45 H 9.020294 2.734644 11.339593 2.163449 9.450563 46 H 7.315725 4.032623 8.835664 2.144818 6.982081 47 H 10.746627 5.075063 13.187782 3.407519 10.795548 48 H 9.384346 5.896531 11.128796 3.407726 8.735478 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511671 8.386583 33 H 5.709767 4.911633 6.804978 6.148422 6.999030 34 H 7.048173 6.464208 8.264044 7.770602 8.588543 35 H 6.211566 4.667501 7.149911 5.852143 7.001047 36 H 7.676298 6.349118 8.732415 7.586792 8.698687 37 H 6.506707 5.546854 7.603068 6.796055 7.734561 38 H 6.924804 5.236932 7.774027 6.310429 7.511420 39 H 8.794839 7.002204 9.678296 8.076361 9.363720 40 H 11.139585 10.224127 12.374205 11.553817 12.569811 41 H 11.209319 9.477710 12.141177 10.556063 11.849047 42 H 9.172742 8.486749 10.285300 9.676673 10.519836 43 H 2.924131 4.318470 4.259327 5.319258 5.300020 44 H 9.621300 8.125579 10.326260 8.943160 10.019372 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314934 3.267282 0.000000 34 H 9.949131 2.606435 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730087 0.000000 36 H 9.976711 2.501384 4.709219 4.529975 1.776824 37 H 9.043339 2.479275 4.850795 4.872645 1.774743 38 H 8.676891 4.031684 2.579977 3.457966 3.467102 39 H 10.511522 4.295912 4.523058 4.587542 3.519183 40 H 13.926530 4.492676 6.144101 4.649958 6.461699 41 H 12.992837 5.783573 6.598871 6.127113 5.550923 42 H 11.790393 4.886861 3.595792 2.547121 6.814282 43 H 6.634989 5.148146 4.651355 5.356386 5.914040 44 H 10.994564 6.956056 4.761086 5.185180 7.101982 45 H 4.581162 6.839940 5.913856 7.067247 6.678391 46 H 4.599323 5.561069 4.424117 5.957887 3.807759 47 H 2.672071 8.952577 7.694227 9.104397 8.170298 48 H 2.674057 8.040045 6.640415 8.296706 6.068975 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972039 4.807060 0.000000 39 H 3.126653 4.676650 2.427348 0.000000 40 H 4.968815 6.162075 6.053185 4.949699 0.000000 41 H 4.497182 6.266448 4.782464 2.502806 4.297323 42 H 6.391003 7.161932 4.508360 5.347394 4.613568 43 H 6.816739 5.600456 6.645062 8.327404 9.339363 44 H 7.239613 8.323978 3.672053 4.670912 7.088256 45 H 7.989406 6.720097 7.451794 9.301068 11.178761 46 H 5.514404 4.931897 4.326815 5.982578 9.464922 47 H 9.719784 8.518038 8.804422 10.736520 13.278714 48 H 7.830818 7.208443 6.398031 8.050655 11.895053 41 42 43 44 45 41 H 0.000000 42 H 6.216464 0.000000 43 H 10.468833 7.588593 0.000000 44 H 5.794831 4.163030 9.281432 0.000000 45 H 11.648700 9.217470 2.264302 10.098715 0.000000 46 H 8.457021 7.930595 4.785624 7.373479 4.294284 47 H 13.193124 11.100808 4.711441 11.255827 2.455788 48 H 10.499111 10.081650 6.340761 8.909180 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757880 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6974506921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 -0.000001417 -0.000001005 2 9 0.000000154 -0.000001154 -0.000000356 3 9 -0.000000021 0.000000365 -0.000000111 4 8 -0.000000133 0.000000628 0.000000206 5 7 -0.000000045 -0.000000573 0.000001237 6 7 0.000000051 -0.000000108 -0.000000608 7 7 -0.000000248 0.000000106 0.000001561 8 7 -0.000000188 -0.000000566 0.000002144 9 7 -0.000000187 0.000001382 0.000000086 10 6 0.000000086 -0.000000013 0.000000062 11 6 0.000000161 -0.000000192 -0.000000722 12 6 0.000000009 -0.000000618 0.000000535 13 6 0.000000038 0.000000103 -0.000000076 14 6 0.000000097 0.000000458 -0.000001282 15 6 0.000000106 -0.000000372 -0.000000684 16 6 0.000000079 -0.000000533 -0.000000006 17 6 -0.000000131 0.000000763 0.000000045 18 6 0.000000077 -0.000000439 -0.000000640 19 6 0.000000023 -0.000000412 -0.000000234 20 6 -0.000000128 0.000000845 0.000000096 21 6 -0.000000045 -0.000000875 0.000001709 22 6 0.000000229 -0.000001119 -0.000000766 23 6 -0.000000008 0.000000290 -0.000000177 24 6 0.000000052 -0.000000072 -0.000000484 25 6 -0.000000201 0.000000046 0.000002372 26 6 0.000000146 -0.000000398 -0.000000561 27 6 -0.000000083 0.000000675 -0.000000266 28 6 0.000000035 -0.000000028 -0.000000447 29 6 -0.000000074 0.000001063 -0.000000094 30 6 -0.000000041 0.000000702 -0.000000194 31 6 -0.000000051 0.000001109 -0.000000076 32 1 0.000000160 -0.000000674 -0.000000946 33 1 -0.000000004 -0.000000648 0.000000634 34 1 0.000000070 -0.000001182 0.000000387 35 1 0.000000009 0.000000904 -0.000001076 36 1 0.000000051 0.000000635 -0.000001307 37 1 0.000000156 0.000000301 -0.000001819 38 1 -0.000000133 0.000000657 0.000000793 39 1 -0.000000146 0.000001196 0.000000250 40 1 0.000000126 -0.000000873 -0.000000355 41 1 -0.000000159 0.000001383 0.000000207 42 1 -0.000000036 -0.000001471 0.000001554 43 1 0.000000269 -0.000001570 -0.000000862 44 1 -0.000000328 0.000000422 0.000002661 45 1 0.000000174 -0.000000976 -0.000000775 46 1 -0.000000102 0.000000937 -0.000000178 47 1 0.000000084 -0.000000303 -0.000000512 48 1 -0.000000193 0.000001616 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000026 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= 9.09D-12 DEPred=-4.49D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.43529250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 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2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -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 0.000234 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.015497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721260 2.571819 2 9 0 -3.563303 -1.081510 1.750258 3 9 0 -7.003150 -1.086607 -1.416452 4 8 0 -0.861110 0.263006 -1.266423 5 7 0 -2.108786 2.032586 0.713265 6 7 0 1.543379 -1.030785 0.240098 7 7 0 -1.804670 2.730431 -0.400535 8 7 0 -3.487954 3.731871 0.714499 9 7 0 8.626438 0.976625 -1.667276 10 6 0 -1.548772 -0.219164 -0.143085 11 6 0 -0.888390 -1.573945 0.260457 12 6 0 -1.411874 0.799738 1.011140 13 6 0 -3.027572 -0.455756 -0.472382 14 6 0 -0.801923 -2.522869 -0.936000 15 6 0 0.473207 -1.397049 0.874661 16 6 0 -3.961895 -0.872441 0.475508 17 6 0 -3.506027 -0.265230 -1.770077 18 6 0 2.642915 -0.977247 1.065331 19 6 0 -5.298927 -1.091088 0.190671 20 6 0 -4.839361 -0.472335 -2.107386 21 6 0 -3.115096 2.640408 1.360351 22 6 0 2.394472 -1.319070 2.371413 23 6 0 -5.715845 -0.882084 -1.115281 24 6 0 3.936043 -0.568144 0.499412 25 6 0 -2.661435 3.737622 -0.355484 26 6 0 5.118841 -0.609053 1.251259 27 6 0 3.995104 -0.122713 -0.828451 28 6 0 6.325091 -0.212467 0.699464 29 6 0 5.196982 0.275497 -1.390844 30 6 0 6.371532 0.234056 -0.628598 31 6 0 7.614819 0.643496 -1.202012 32 1 0 -1.536544 -2.017192 1.023376 33 1 0 -0.351216 1.024846 1.150453 34 1 0 -1.821700 0.405572 1.941211 35 1 0 -0.139624 -2.106771 -1.696433 36 1 0 -1.790441 -2.680092 -1.375171 37 1 0 -0.406724 -3.491413 -0.618871 38 1 0 -1.041921 1.220484 -1.327640 39 1 0 -2.795743 0.047127 -2.527376 40 1 0 -5.987951 -1.412735 0.962342 41 1 0 -5.199582 -0.321580 -3.118692 42 1 0 -3.531519 2.262187 2.283744 43 1 0 3.077077 -1.351399 3.208468 44 1 0 -2.680746 4.500104 -1.121948 45 1 0 5.103974 -0.961180 2.277604 46 1 0 3.079655 -0.093570 -1.408892 47 1 0 7.235626 -0.248682 1.288007 48 1 0 5.233715 0.620593 -2.418729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067109 3.590066 6.182222 2.933815 0.000000 6 N 2.560281 5.325538 8.705770 3.118504 4.790244 7 N 5.927957 4.716947 6.528864 2.779973 1.349082 8 N 7.147257 4.924136 6.333663 4.780940 2.188533 9 N 9.349038 12.825960 15.767177 9.522789 11.046586 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101154 6.359230 2.388828 3.834250 12 C 3.665053 2.951954 6.380742 2.403896 1.447180 13 C 5.008227 2.370381 4.134545 2.416750 2.905474 14 C 3.915700 4.113237 6.383487 2.806026 5.017981 15 C 1.748712 4.142420 7.825694 3.020005 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453944 17 C 6.246785 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244769 9.960813 4.387881 5.635753 19 C 6.524277 2.333409 2.342486 4.863221 4.495270 20 C 7.390012 4.108629 2.353020 4.132122 4.656903 21 C 5.947528 3.769031 6.059559 4.199099 1.341949 22 C 1.711967 5.994777 10.134953 5.131825 5.853408 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620259 11.117792 5.178963 6.584033 25 C 7.067919 5.335874 6.576423 4.017951 2.086813 26 C 4.704571 8.709296 12.421249 6.546680 7.714032 27 C 4.969550 8.043540 11.056059 4.891156 6.654297 28 C 6.078417 9.981970 13.523433 7.465405 8.727584 29 C 6.287438 9.404817 12.275961 6.059382 7.803133 30 C 6.763993 10.300030 13.462801 7.260769 8.772178 31 C 8.189153 11.689394 14.721558 8.484709 10.007314 32 H 2.771178 2.347682 6.058262 3.301317 4.101748 33 H 3.279888 3.887673 7.436092 2.584894 2.072613 34 H 3.390628 2.298055 6.352002 3.351413 2.058506 35 H 4.375476 4.965120 6.944575 2.514219 5.178661 36 H 4.786860 3.932787 5.450985 3.088254 5.164518 37 H 3.825536 4.624327 7.066263 3.836855 5.931793 38 H 5.200376 4.596738 6.392716 0.976322 2.441926 39 H 6.453554 4.490113 4.496863 2.319356 3.862086 40 H 6.927119 2.570883 2.606847 5.836095 5.194247 41 H 8.345641 5.192454 2.595332 4.753418 5.457016 42 H 5.849645 3.386138 6.079317 4.871498 2.131500 43 H 2.447902 6.803959 11.093736 6.175781 6.676119 44 H 8.004256 6.338997 7.069742 4.613561 3.127905 45 H 4.436944 8.684138 12.658761 7.045636 7.964527 46 H 4.894649 7.421937 10.131592 3.959429 5.995333 47 H 6.780631 10.840855 14.517540 8.505532 9.636003 48 H 7.110597 9.882567 12.395966 6.213097 8.106506 6 7 8 9 10 6 N 0.000000 7 N 5.076080 0.000000 8 N 6.944225 2.253803 0.000000 9 N 7.605097 10.653098 12.650010 0.000000 10 C 3.219775 2.971847 4.484033 10.357991 0.000000 11 C 2.491774 4.450184 5.925840 10.037606 1.560251 12 C 3.560736 2.423776 3.604929 10.391002 1.545683 13 C 4.661746 3.413567 4.376855 11.802349 1.533383 14 C 3.018271 5.374884 7.004333 10.083412 2.548245 15 C 1.296953 4.883743 6.482459 8.864026 2.551788 16 C 5.512580 4.289727 4.634806 12.902586 2.575382 17 C 5.488477 3.707323 4.706407 12.196290 2.545599 18 C 1.375811 5.972994 7.738633 6.862019 4.427776 19 C 6.842750 5.211848 5.178316 14.200113 3.864622 20 C 6.823629 4.730793 5.240676 13.550680 3.840645 21 C 6.036059 2.196824 1.321908 12.239212 3.590382 22 C 2.313000 6.458711 7.928450 7.772942 4.804338 23 C 7.386169 5.372003 5.440604 14.472753 4.330026 24 C 2.450739 6.681788 8.582082 5.392648 5.533334 25 C 6.385364 1.323068 1.352047 11.694442 4.115736 26 C 3.739550 7.862289 9.654464 4.830679 6.822996 27 C 2.824420 6.477725 8.557726 4.833366 5.586912 28 C 4.872929 8.715714 10.576100 3.508789 7.918816 29 C 4.208938 7.485356 9.581603 3.511291 6.877993 30 C 5.066115 8.551853 10.547421 2.591305 7.948104 31 C 6.461059 9.681138 11.682579 1.162248 9.264821 32 H 3.327528 4.963803 6.079074 10.931091 2.143289 33 H 2.940043 2.725273 4.166194 9.409580 2.157531 34 H 4.034930 3.299853 3.917332 11.068463 2.192960 35 H 2.782157 5.277334 7.149382 9.292579 2.821640 36 H 4.055078 5.497625 6.954247 11.043924 2.762718 37 H 3.255061 6.380695 7.965406 10.132153 3.498323 38 H 3.769587 1.929054 4.057151 9.677396 1.932008 39 H 5.258211 3.564519 4.956435 11.492170 2.703829 40 H 7.575517 6.043434 5.725241 15.040090 4.727884 41 H 7.566503 5.313057 5.835537 13.962477 4.710960 42 H 6.385510 3.225928 2.150441 12.848313 3.997235 43 H 3.356522 7.315579 8.669438 7.745191 5.823516 44 H 7.091483 2.102305 2.148093 11.855999 4.950861 45 H 4.102940 8.278272 9.914094 5.632488 7.118241 46 H 2.440837 5.731353 7.891533 5.654987 4.800040 47 H 5.840503 9.667122 11.452899 3.488472 8.900255 48 H 4.838904 7.619934 9.775720 3.493137 7.203185 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897936 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561997 3.640714 1.396149 3.620055 4.910189 18 C 3.670694 4.427407 5.898385 4.273310 2.218158 19 C 4.437438 4.399724 2.449967 4.852054 5.820566 20 C 4.736074 4.805314 2.440510 4.677365 6.162068 21 C 4.891703 2.531991 3.599001 6.106015 5.423363 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067114 5.086684 2.796763 5.183719 6.521458 24 C 4.933953 5.543752 7.031995 5.322563 3.580382 25 C 5.633455 3.472783 4.210955 6.556563 6.140365 26 C 6.164377 6.685252 8.328175 6.595622 4.727016 27 C 5.209636 5.785363 7.039580 5.365052 4.114400 28 C 7.353956 7.809118 9.428930 7.668574 5.973146 29 C 6.571072 7.051336 8.307924 6.635103 5.499453 30 C 7.534306 7.974343 9.425679 7.691137 6.301630 31 C 8.908447 9.295356 10.723861 8.996564 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140374 2.573190 34 H 2.759437 1.090117 2.832216 4.230136 3.107019 35 H 2.161937 4.171015 3.544630 1.090888 2.736749 36 H 2.170837 4.236391 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404949 2.735701 3.771428 3.741286 39 H 3.746716 3.873320 2.128294 3.621142 4.934119 40 H 5.150160 5.083099 3.426089 5.633027 6.461772 41 H 5.619025 5.714858 3.426162 5.380448 7.020259 42 H 5.078950 2.872485 3.903512 6.380768 5.604762 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010267 7.272324 6.979275 45 H 6.352385 6.867390 8.598833 6.902589 4.858213 46 H 4.552321 5.179613 6.189221 4.603452 3.702330 47 H 8.295290 8.715222 10.415138 8.644092 6.871675 48 H 7.033791 7.480639 8.555447 6.964823 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808524 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720232 4.288956 6.806552 4.478988 4.968648 22 C 6.648108 7.285493 1.372740 7.999750 8.550143 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786318 1.469629 9.254916 9.154906 25 C 4.861525 4.328653 7.237737 5.529113 5.053342 26 C 9.117617 9.145219 2.510049 10.482705 10.510232 27 C 8.097916 7.561345 2.478922 9.399754 8.933403 28 C 10.310568 10.136681 3.778513 11.668275 11.514814 29 C 9.417328 8.728033 3.758380 10.702002 10.089642 30 C 10.450986 9.955824 4.270742 11.773990 11.330046 31 C 11.795442 11.172363 5.699778 13.103937 12.536801 32 H 2.737325 3.840783 4.307101 3.963155 4.805919 33 H 4.134278 4.488499 3.602839 5.466095 5.744433 34 H 2.891719 4.130447 4.755223 4.170790 5.125245 35 H 4.566252 3.837886 4.079913 5.586697 4.992774 36 H 3.377548 2.988436 5.339511 4.157676 3.834872 37 H 4.549277 4.619438 4.296262 5.509135 5.565858 38 H 4.019693 2.911171 4.912673 5.076488 4.230153 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841041 2.165656 8.912952 3.399102 1.084079 42 H 3.644288 4.777233 7.078284 4.330028 5.335736 43 H 7.566082 8.324838 2.218450 8.906868 9.576066 44 H 5.749561 4.879505 7.945246 6.311835 5.509615 45 H 9.243669 9.539402 2.743478 10.610962 10.878282 46 H 7.330828 6.597813 2.663345 8.588032 7.958780 47 H 11.244275 11.168494 4.655468 12.610663 12.545279 48 H 9.755256 8.808435 4.626447 10.985234 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859668 0.000000 23 C 5.029971 8.838848 0.000000 24 C 7.794523 2.538645 9.791054 0.000000 25 C 2.086570 7.652992 5.590027 7.924467 0.000000 26 C 8.852605 3.030026 11.093488 1.402127 9.055821 27 C 7.936033 3.772588 9.744816 1.401826 7.709435 28 C 9.883966 4.412454 12.195320 2.423649 9.872880 29 C 9.069317 4.954925 10.977510 2.423791 8.649450 30 C 9.987120 5.218168 12.148552 2.801346 9.692474 31 C 11.210906 6.623673 13.417955 4.230402 10.765296 32 H 4.929363 4.213960 4.829998 5.685375 6.023663 33 H 3.208291 3.810970 6.127738 4.619747 3.868347 34 H 2.646651 4.575541 5.115131 6.014858 4.133100 35 H 6.382247 4.856900 5.738627 4.878542 6.504968 36 H 6.127440 5.779512 4.325410 6.384904 6.556329 37 H 6.989408 4.637625 5.936479 5.353100 7.577073 38 H 3.679610 5.651648 5.129469 5.596198 3.147045 39 H 4.684177 7.266564 3.374083 7.406548 4.284263 40 H 4.983942 8.500545 2.161516 9.970622 6.271248 41 H 5.760233 9.423688 2.143443 9.829095 5.527625 42 H 1.081255 6.924627 5.119677 8.182854 3.146343 43 H 7.595595 1.080581 9.809716 2.947931 8.457565 44 H 3.131922 8.474916 6.178982 8.491045 1.081304 45 H 9.020305 2.734645 11.339594 2.163448 9.450580 46 H 7.315619 4.032621 8.835654 2.144818 6.981964 47 H 10.746605 5.075064 13.187782 3.407519 10.795531 48 H 9.384228 5.896529 11.128786 3.407726 8.735344 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072623 7.511674 8.386585 33 H 5.709756 4.911563 6.804955 6.148351 6.998980 34 H 7.048164 6.464156 8.264025 7.770547 8.588504 35 H 6.211562 4.667532 7.149913 5.852175 7.001064 36 H 7.676296 6.349143 8.732419 7.586819 8.698703 37 H 6.506708 5.546905 7.603080 6.796107 7.734596 38 H 6.924805 5.236887 7.774019 6.310381 7.511391 39 H 8.794845 7.002199 9.678300 8.076355 9.363719 40 H 11.139579 10.224113 12.374197 11.553802 12.569799 41 H 11.209325 9.477711 12.141182 10.556065 11.849050 42 H 9.172719 8.486669 10.285262 9.676583 10.519766 43 H 2.924132 4.318467 4.259327 5.319254 5.300017 44 H 9.621287 8.125487 10.326227 8.943053 10.019297 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314880 3.267284 0.000000 34 H 9.949088 2.606439 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976729 2.501385 4.709215 4.529977 1.776824 37 H 9.043377 2.479273 4.850792 4.872645 1.774744 38 H 8.676857 4.031684 2.579979 3.457965 3.467099 39 H 10.511520 4.295909 4.523060 4.587538 3.519192 40 H 13.926516 4.492674 6.144100 4.649954 6.461711 41 H 12.992840 5.783570 6.598872 6.127108 5.550937 42 H 11.790314 4.886875 3.595788 2.547122 6.814291 43 H 6.634986 5.148145 4.651361 5.356389 5.914034 44 H 10.994475 6.956059 4.761085 5.185180 7.101981 45 H 4.581163 6.839936 5.913871 7.067258 6.678373 46 H 4.599323 5.561074 4.424023 5.957820 3.807810 47 H 2.672071 8.952576 7.694217 9.104388 8.170293 48 H 2.674057 8.040050 6.640327 8.296638 6.069019 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807058 0.000000 39 H 3.126649 4.676651 2.427350 0.000000 40 H 4.968829 6.162081 6.053187 4.949699 0.000000 41 H 4.497187 6.266453 4.782466 2.502807 4.297323 42 H 6.391020 7.161944 4.508362 5.347404 4.613590 43 H 6.816736 5.600451 6.645073 8.327412 9.339356 44 H 7.239612 8.323978 3.672051 4.670916 7.088267 45 H 7.989391 6.720077 7.451810 9.301077 11.178757 46 H 5.514442 4.931968 4.326746 5.982567 9.464906 47 H 9.719782 8.518040 8.804422 10.736527 13.278707 48 H 7.830856 7.208511 6.397965 8.050644 11.895035 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468838 7.588588 0.000000 44 H 5.794839 4.163030 9.281439 0.000000 45 H 11.648707 9.217477 2.264308 10.098735 0.000000 46 H 8.457019 7.930497 4.785620 7.373358 4.294283 47 H 13.193131 11.100782 4.711442 11.255811 2.455789 48 H 10.499111 10.081538 6.340756 8.909037 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757872 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979901493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1468 422. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 817 239. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000001234 -0.000000772 2 9 0.000000156 -0.000001178 -0.000000285 3 9 -0.000000107 0.000000346 -0.000000179 4 8 -0.000000021 0.000000640 0.000000347 5 7 -0.000000198 -0.000000394 0.000001498 6 7 0.000000071 0.000000012 -0.000000629 7 7 -0.000000062 0.000000053 0.000001702 8 7 -0.000000106 -0.000000790 0.000002533 9 7 -0.000000239 0.000001357 0.000000114 10 6 -0.000000202 0.000000007 -0.000000052 11 6 0.000000089 -0.000000308 -0.000000862 12 6 0.000000045 -0.000000736 0.000000586 13 6 -0.000000111 0.000000008 0.000000143 14 6 0.000000014 0.000000520 -0.000001219 15 6 0.000000090 -0.000000502 -0.000000802 16 6 0.000000198 -0.000000375 -0.000000556 17 6 0.000000027 0.000000743 0.000000289 18 6 0.000000276 -0.000000385 -0.000000515 19 6 0.000000064 -0.000000429 -0.000000254 20 6 -0.000000020 0.000000895 -0.000000012 21 6 -0.000000189 -0.000000875 0.000001482 22 6 0.000000102 -0.000001231 -0.000000904 23 6 -0.000000017 0.000000207 0.000000195 24 6 0.000000023 -0.000000048 -0.000000499 25 6 -0.000000319 0.000000102 0.000002073 26 6 -0.000000048 -0.000000382 -0.000000589 27 6 -0.000000051 0.000000600 -0.000000135 28 6 0.000000028 -0.000000060 -0.000000311 29 6 -0.000000306 0.000001028 -0.000000228 30 6 -0.000000205 0.000000636 -0.000000087 31 6 0.000000340 0.000001221 -0.000000268 32 1 0.000000193 -0.000000647 -0.000000940 33 1 0.000000054 -0.000000667 0.000000610 34 1 0.000000123 -0.000001106 0.000000361 35 1 0.000000025 0.000000891 -0.000001100 36 1 0.000000098 0.000000627 -0.000001296 37 1 0.000000182 0.000000275 -0.000001835 38 1 -0.000000190 0.000000656 0.000000737 39 1 -0.000000193 0.000001220 0.000000208 40 1 0.000000149 -0.000000866 -0.000000377 41 1 -0.000000188 0.000001393 0.000000139 42 1 0.000000084 -0.000001435 0.000001365 43 1 0.000000226 -0.000001606 -0.000000895 44 1 -0.000000338 0.000000494 0.000002642 45 1 0.000000209 -0.000000922 -0.000000769 46 1 -0.000000078 0.000000923 -0.000000204 47 1 0.000000141 -0.000000273 -0.000000485 48 1 -0.000000143 0.000001594 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000065 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 2.36D-11 DEPred=-1.02D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-6.92123189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31141 0.68859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 -0.00000 2.54940 R8 2.73477 0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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=-2.577374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721231 2.571823 2 9 0 -3.563307 -1.081520 1.750251 3 9 0 -7.003141 -1.086620 -1.416475 4 8 0 -0.861109 0.263029 -1.266410 5 7 0 -2.108805 2.032588 0.713285 6 7 0 1.543384 -1.030778 0.240097 7 7 0 -1.804689 2.730444 -0.400507 8 7 0 -3.487994 3.731856 0.714520 9 7 0 8.626456 0.976570 -1.667296 10 6 0 -1.548773 -0.219153 -0.143078 11 6 0 -0.888386 -1.573934 0.260456 12 6 0 -1.411885 0.799742 1.011154 13 6 0 -3.027571 -0.455751 -0.472383 14 6 0 -0.801914 -2.522850 -0.936005 15 6 0 0.473210 -1.397034 0.874662 16 6 0 -3.961895 -0.872446 0.475500 17 6 0 -3.506021 -0.265220 -1.770079 18 6 0 2.642920 -0.977235 1.065331 19 6 0 -5.298925 -1.091100 0.190656 20 6 0 -4.839352 -0.472331 -2.107395 21 6 0 -3.115128 2.640392 1.360367 22 6 0 2.394474 -1.319047 2.371415 23 6 0 -5.715838 -0.882091 -1.115297 24 6 0 3.936050 -0.568144 0.499409 25 6 0 -2.661465 3.737624 -0.355456 26 6 0 5.118843 -0.609025 1.251265 27 6 0 3.995118 -0.122752 -0.828467 28 6 0 6.325095 -0.212453 0.699466 29 6 0 5.196999 0.275444 -1.390865 30 6 0 6.371545 0.234029 -0.628609 31 6 0 7.614834 0.643454 -1.202028 32 1 0 -1.536537 -2.017187 1.023373 33 1 0 -0.351229 1.024857 1.150470 34 1 0 -1.821710 0.405568 1.941222 35 1 0 -0.139619 -2.106746 -1.696437 36 1 0 -1.790432 -2.680078 -1.375176 37 1 0 -0.406709 -3.491394 -0.618882 38 1 0 -1.041927 1.220506 -1.327622 39 1 0 -2.795736 0.047146 -2.527373 40 1 0 -5.987950 -1.412754 0.962323 41 1 0 -5.199569 -0.321572 -3.118702 42 1 0 -3.531554 2.262159 2.283753 43 1 0 3.077077 -1.351373 3.208471 44 1 0 -2.680780 4.500112 -1.121914 45 1 0 5.103970 -0.961120 2.277622 46 1 0 3.079673 -0.093629 -1.408915 47 1 0 7.235627 -0.248647 1.288016 48 1 0 5.233738 0.620508 -2.418760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608794 4.267310 6.290360 0.000000 5 N 5.067093 3.590062 6.182221 2.933815 0.000000 6 N 2.560281 5.325545 8.705770 3.118507 4.790261 7 N 5.927941 4.716945 6.528864 2.779976 1.349082 8 N 7.147242 4.924124 6.333649 4.780938 2.188533 9 N 9.349039 12.825977 15.767180 9.522800 11.046635 10 C 3.857072 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665038 2.951954 6.380743 2.403895 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905472 14 C 3.915707 4.113234 6.383481 2.806029 5.017981 15 C 1.748712 4.142424 7.825694 3.020001 4.295946 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246781 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244777 9.960814 4.387880 5.635766 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656902 21 C 5.947513 3.769019 6.059548 4.199097 1.341949 22 C 1.711967 5.994782 10.134954 5.131817 5.853406 23 C 7.483952 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620270 11.117793 5.178966 6.584058 25 C 7.067903 5.335866 6.576415 4.017951 2.086813 26 C 4.704571 8.709304 12.421249 6.546678 7.714042 27 C 4.969550 8.043557 11.056061 4.891172 6.654349 28 C 6.078417 9.981980 13.523433 7.465406 8.727604 29 C 6.287439 9.404835 12.275964 6.059398 7.803189 30 C 6.763993 10.300045 13.462803 7.260778 8.772219 31 C 8.189154 11.689411 14.721560 8.484720 10.007360 32 H 2.771180 2.347684 6.058264 3.301317 4.101746 33 H 3.279871 3.887674 7.436092 2.584892 2.072613 34 H 3.390614 2.298057 6.352006 3.351413 2.058505 35 H 4.375483 4.965117 6.944564 2.514221 5.178661 36 H 4.786866 3.932781 5.450977 3.088260 5.164518 37 H 3.825549 4.624326 7.066258 3.836856 5.931793 38 H 5.200363 4.596736 6.392714 0.976322 2.441927 39 H 6.453548 4.490114 4.496863 2.319357 3.862087 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345638 5.192454 2.595332 4.753419 5.457016 42 H 5.849631 3.386123 6.079303 4.871494 2.131499 43 H 2.447902 6.803965 11.093738 6.175772 6.676115 44 H 8.004240 6.338991 7.069734 4.613562 3.127905 45 H 4.436945 8.684142 12.658761 7.045627 7.964519 46 H 4.894650 7.421957 10.131596 3.959454 5.995401 47 H 6.780631 10.840863 14.517540 8.505529 9.636013 48 H 7.110598 9.882588 12.395970 6.213120 8.106578 6 7 8 9 10 6 N 0.000000 7 N 5.076096 0.000000 8 N 6.944243 2.253803 0.000000 9 N 7.605097 10.653150 12.650080 0.000000 10 C 3.219782 2.971848 4.484029 10.358006 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560751 2.423776 3.604928 10.391037 1.545683 13 C 4.661750 3.413567 4.376846 11.802360 1.533383 14 C 3.018264 5.374887 7.004328 10.083397 2.548245 15 C 1.296953 4.883744 6.482461 8.864026 2.551787 16 C 5.512584 4.289726 4.634794 12.902598 2.575382 17 C 5.488477 3.707325 4.706397 12.196294 2.545598 18 C 1.375811 5.973005 7.738650 6.862019 4.427780 19 C 6.842753 5.211847 5.178301 14.200122 3.864622 20 C 6.823628 4.730794 5.240665 13.550682 3.840644 21 C 6.036077 2.196824 1.321908 12.239274 3.590377 22 C 2.313000 6.458707 7.928451 7.772943 4.804336 23 C 7.386170 5.372003 5.440591 14.472758 4.330026 24 C 2.450739 6.681812 8.582115 5.392649 5.533342 25 C 6.385382 1.323068 1.352047 11.694508 4.115734 26 C 3.739551 7.862296 9.654480 4.830679 6.822998 27 C 2.824419 6.477780 8.557790 4.833367 5.586930 28 C 4.872929 8.715732 10.576130 3.508789 7.918821 29 C 4.208937 7.485417 9.581676 3.511291 6.878011 30 C 5.066115 8.551895 10.547478 2.591305 7.948116 31 C 6.461059 9.681187 11.682644 1.162248 9.264835 32 H 3.327528 4.963803 6.079068 10.931089 2.143289 33 H 2.940063 2.725271 4.166196 9.409620 2.157531 34 H 4.034943 3.299853 3.917332 11.068496 2.192961 35 H 2.782152 5.277338 7.149378 9.292564 2.821639 36 H 4.055074 5.497629 6.954239 11.043910 2.762719 37 H 3.255048 6.380697 7.965401 10.132124 3.498323 38 H 3.769596 1.929057 4.057150 9.677422 1.932008 39 H 5.258210 3.564522 4.956429 11.492172 2.703829 40 H 7.575520 6.043432 5.725225 15.040101 4.727884 41 H 7.566500 5.313059 5.835526 13.962476 4.710960 42 H 6.385527 3.225927 2.150441 12.848374 3.997229 43 H 3.356522 7.315572 8.669438 7.745194 5.823513 44 H 7.091500 2.102306 2.148093 11.856069 4.950860 45 H 4.102942 8.278260 9.914088 5.632488 7.118237 46 H 2.440835 5.731428 7.891613 5.654987 4.800064 47 H 5.840504 9.667130 11.452918 3.488472 8.900258 48 H 4.838902 7.620015 9.775813 3.493138 7.203209 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072685 0.000000 15 C 1.504156 2.897938 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834275 4.483825 17 C 3.561997 3.640715 1.396149 3.620051 4.910187 18 C 3.670694 4.427418 5.898387 4.273307 2.218158 19 C 4.437438 4.399725 2.449967 4.852049 5.820567 20 C 4.736073 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598992 6.106010 5.423365 22 C 3.911302 4.563764 6.183125 4.754478 2.436720 23 C 5.067113 5.086685 2.796763 5.183713 6.521458 24 C 4.933953 5.543772 7.032000 5.322555 3.580382 25 C 5.633454 3.472783 4.210950 6.556562 6.140367 26 C 6.164378 6.685259 8.328176 6.595623 4.727017 27 C 5.209635 5.785402 7.039591 5.365031 4.114399 28 C 7.353956 7.809133 9.428934 7.668570 5.973147 29 C 6.571070 7.051377 8.307936 6.635081 5.499452 30 C 7.534305 7.974373 9.425687 7.691124 6.301630 31 C 8.908446 9.295389 10.723871 8.996549 7.712264 32 H 1.094813 2.819712 2.626509 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140377 2.573194 34 H 2.759437 1.090117 2.832218 4.230136 3.107022 35 H 2.161937 4.171017 3.544624 1.090888 2.736750 36 H 2.170837 4.236392 2.700589 1.093050 3.439774 37 H 2.163770 4.699069 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735700 3.771430 3.741285 39 H 3.746715 3.873321 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633021 6.461774 41 H 5.619024 5.714859 3.426162 5.380443 7.020257 42 H 5.078945 2.872485 3.903501 6.380760 5.604764 43 H 4.946233 5.441166 7.184536 5.796173 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352388 6.867383 8.598830 6.902599 4.858215 46 H 4.552318 5.179666 6.189237 4.603421 3.702329 47 H 8.295291 8.715230 10.415139 8.644092 6.871676 48 H 7.033788 7.480691 8.555462 6.964794 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631928 6.808523 0.000000 19 C 1.384410 2.782277 7.990677 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720221 4.288948 6.806569 4.478976 4.968639 22 C 6.648110 7.285490 1.372740 7.999753 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903842 7.786318 1.469629 9.254921 9.154905 25 C 4.861518 4.328648 7.237751 5.529105 5.053336 26 C 9.117621 9.145217 2.510049 10.482708 10.510230 27 C 8.097928 7.561350 2.478921 9.399763 8.933405 28 C 10.310574 10.136680 3.778514 11.668280 11.514812 29 C 9.417341 8.728039 3.758380 10.702012 10.089644 30 C 10.450997 9.955827 4.270742 11.773997 11.330047 31 C 11.795453 11.172367 5.699779 13.103946 12.536803 32 H 2.737327 3.840785 4.307101 3.963157 4.805921 33 H 4.134278 4.488498 3.602853 5.466096 5.744433 34 H 2.891722 4.130450 4.755234 4.170794 5.125248 35 H 4.566247 3.837878 4.079911 5.586689 4.992764 36 H 3.377542 2.988434 5.339508 4.157668 3.834868 37 H 4.549276 4.619436 4.296254 5.509132 5.565855 38 H 4.019691 2.911170 4.912676 5.076487 4.230152 39 H 3.350049 1.084237 6.598170 3.866425 2.150025 40 H 2.152632 3.865596 8.642465 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644273 4.777223 7.078302 4.330012 5.335725 43 H 7.566085 8.324835 2.218450 8.906871 9.576064 44 H 5.749554 4.879501 7.945260 6.311828 5.509610 45 H 9.243669 9.539397 2.743479 10.610963 10.878279 46 H 7.330844 6.597822 2.663345 8.588043 7.958785 47 H 11.244279 11.168492 4.655468 12.610666 12.545277 48 H 9.755272 8.808444 4.626447 10.985246 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029959 8.838848 0.000000 24 C 7.794553 2.538645 9.791056 0.000000 25 C 2.086570 7.652991 5.590019 7.924496 0.000000 26 C 8.852621 3.030026 11.093489 1.402127 9.055833 27 C 7.936092 3.772589 9.744821 1.401826 7.709497 28 C 9.883993 4.412454 12.195321 2.423649 9.872905 29 C 9.069382 4.954926 10.977515 2.423792 8.649521 30 C 9.987170 5.218169 12.148556 2.801346 9.692526 31 C 11.210964 6.623675 13.417959 4.230403 10.765357 32 H 4.929356 4.213960 4.830000 5.685374 6.023660 33 H 3.208294 3.810967 6.127738 4.619772 3.868347 34 H 2.646651 4.575540 5.115135 6.014876 4.133100 35 H 6.382243 4.856904 5.738617 4.878535 6.504968 36 H 6.127432 5.779514 4.325403 6.384898 6.556327 37 H 6.989403 4.637628 5.936475 5.353085 7.577072 38 H 3.679609 5.651641 5.129468 5.596209 3.147046 39 H 4.684172 7.266559 3.374083 7.406546 4.284260 40 H 4.983929 8.500550 2.161516 9.970628 6.271239 41 H 5.760225 9.423685 2.143443 9.829093 5.527619 42 H 1.081255 6.924631 5.119663 8.182885 3.146343 43 H 7.595596 1.080581 9.809717 2.947932 8.457561 44 H 3.131922 8.474913 6.178975 8.491074 1.081304 45 H 9.020300 2.734645 11.339594 2.163448 9.450571 46 H 7.315692 4.032622 8.835661 2.144818 6.982045 47 H 10.746623 5.075064 13.187782 3.407519 10.795545 48 H 9.384311 5.896530 11.128793 3.407726 8.735438 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133303 8.072623 7.511672 8.386583 33 H 5.709765 4.911611 6.804972 6.148401 6.999015 34 H 7.048171 6.464192 8.264039 7.770585 8.588531 35 H 6.211564 4.667510 7.149911 5.852152 7.001052 36 H 7.676296 6.349125 8.732416 7.586800 8.698692 37 H 6.506706 5.546869 7.603071 6.796070 7.734571 38 H 6.924805 5.236919 7.774026 6.310415 7.511412 39 H 8.794841 7.002203 9.678297 8.076359 9.363720 40 H 11.139584 10.224123 12.374203 11.553813 12.569808 41 H 11.209321 9.477710 12.141178 10.556064 11.849048 42 H 9.172737 8.486725 10.285291 9.676646 10.519816 43 H 2.924132 4.318469 4.259327 5.319257 5.300019 44 H 9.621298 8.125552 10.326252 8.943128 10.019351 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314919 3.267283 0.000000 34 H 9.949119 2.606437 1.780764 0.000000 35 H 8.242546 3.058884 4.237522 4.730086 0.000000 36 H 9.976716 2.501384 4.709218 4.529976 1.776824 37 H 9.043350 2.479274 4.850794 4.872645 1.774743 38 H 8.676881 4.031684 2.579977 3.457965 3.467101 39 H 10.511521 4.295911 4.523059 4.587541 3.519185 40 H 13.926526 4.492676 6.144101 4.649957 6.461703 41 H 12.992838 5.783572 6.598872 6.127112 5.550927 42 H 11.790370 4.886865 3.595791 2.547121 6.814284 43 H 6.634989 5.148145 4.651357 5.356387 5.914038 44 H 10.994539 6.956057 4.761085 5.185180 7.101982 45 H 4.581163 6.839938 5.913863 7.067251 6.678385 46 H 4.599323 5.561070 4.424088 5.957866 3.807775 47 H 2.672071 8.952577 7.694226 9.104395 8.170296 48 H 2.674057 8.040046 6.640388 8.296685 6.068989 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972037 4.807059 0.000000 39 H 3.126651 4.676650 2.427349 0.000000 40 H 4.968820 6.162078 6.053186 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391008 7.161936 4.508361 5.347397 4.613573 43 H 6.816738 5.600454 6.645066 8.327406 9.339361 44 H 7.239613 8.323978 3.672053 4.670914 7.088259 45 H 7.989401 6.720090 7.451800 9.301071 11.178760 46 H 5.514416 4.931919 4.326794 5.982575 9.464917 47 H 9.719783 8.518037 8.804423 10.736523 13.278712 48 H 7.830830 7.208463 6.398011 8.050651 11.895047 41 42 43 44 45 41 H 0.000000 42 H 6.216468 0.000000 43 H 10.468835 7.588591 0.000000 44 H 5.794834 4.163030 9.281435 0.000000 45 H 11.648702 9.217475 2.264304 10.098724 0.000000 46 H 8.457020 7.930565 4.785623 7.373442 4.294283 47 H 13.193127 11.100803 4.711442 11.255825 2.455788 48 H 10.499111 10.081616 6.340760 8.909137 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757878 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6975868469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3522. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2256 2124. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 -0.000001360 -0.000000926 2 9 0.000000172 -0.000001162 -0.000000319 3 9 0.000000033 0.000000371 -0.000000101 4 8 -0.000000098 0.000000644 0.000000243 5 7 0.000000088 -0.000000556 0.000001085 6 7 0.000000019 -0.000000031 -0.000000534 7 7 -0.000000288 0.000000175 0.000001706 8 7 -0.000000163 -0.000000415 0.000002202 9 7 -0.000000160 0.000001403 0.000000075 10 6 0.000000071 0.000000012 0.000000020 11 6 0.000000157 -0.000000205 -0.000000721 12 6 -0.000000004 -0.000000622 0.000000578 13 6 0.000000074 0.000000097 -0.000000033 14 6 0.000000100 0.000000461 -0.000001266 15 6 0.000000168 -0.000000473 -0.000000788 16 6 0.000000043 -0.000000530 -0.000000052 17 6 -0.000000194 0.000000753 -0.000000018 18 6 0.000000114 -0.000000438 -0.000000683 19 6 0.000000008 -0.000000414 -0.000000269 20 6 -0.000000108 0.000000848 0.000000128 21 6 -0.000000125 -0.000000952 0.000001735 22 6 0.000000241 -0.000001156 -0.000000836 23 6 -0.000000032 0.000000290 -0.000000176 24 6 0.000000043 -0.000000057 -0.000000484 25 6 -0.000000197 -0.000000116 0.000002234 26 6 0.000000100 -0.000000400 -0.000000600 27 6 -0.000000044 0.000000675 -0.000000237 28 6 0.000000054 -0.000000033 -0.000000438 29 6 -0.000000119 0.000001055 -0.000000104 30 6 -0.000000075 0.000000695 -0.000000181 31 6 -0.000000103 0.000001075 -0.000000053 32 1 0.000000144 -0.000000650 -0.000000948 33 1 -0.000000011 -0.000000663 0.000000625 34 1 0.000000072 -0.000001183 0.000000409 35 1 0.000000013 0.000000903 -0.000001083 36 1 0.000000052 0.000000634 -0.000001303 37 1 0.000000154 0.000000308 -0.000001819 38 1 -0.000000157 0.000000631 0.000000785 39 1 -0.000000149 0.000001197 0.000000258 40 1 0.000000131 -0.000000871 -0.000000348 41 1 -0.000000153 0.000001382 0.000000213 42 1 -0.000000034 -0.000001481 0.000001576 43 1 0.000000273 -0.000001578 -0.000000845 44 1 -0.000000336 0.000000438 0.000002673 45 1 0.000000189 -0.000000968 -0.000000772 46 1 -0.000000073 0.000000944 -0.000000173 47 1 0.000000088 -0.000000303 -0.000000516 48 1 -0.000000182 0.000001621 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000032 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -4.77D-11 DEPred=-2.58D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.83265916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66219 0.33781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 0.00000 -0.00000 0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61616 0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 -0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 -0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 0.00000 2.27539 A6 1.95731 0.00000 -0.00000 0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 0.00000 1.90502 A11 1.93251 0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 0.00000 1.85584 A18 1.91900 0.00000 -0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 0.00000 -0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 0.00000 1.94465 A22 1.89446 0.00000 -0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 -0.00000 0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 -0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 0.00000 2.02965 A30 1.92087 0.00000 -0.00000 0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 -0.00000 0.00000 -0.00000 2.11054 A38 2.18997 0.00000 0.00000 -0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 -0.00000 0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 -0.00000 0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 0.00000 2.07495 A47 2.20799 -0.00000 -0.00000 0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 -0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 0.00000 -0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 -0.00000 0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 0.00000 2.09303 A54 1.92826 -0.00000 -0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 0.00000 2.14381 A56 2.21109 0.00000 -0.00000 0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 0.00000 2.10813 A59 2.25253 0.00000 -0.00000 0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 -0.00000 0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10936 0.00000 -0.00000 0.00000 -0.00000 2.10936 A70 2.10025 0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 0.00000 -0.00000 0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 -0.00000 0.00000 2.10293 A75 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 -0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 -0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 0.00000 2.09109 A82 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 A85 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 0.00000 -0.00000 -0.00000 3.12605 D3 -0.00457 0.00000 -0.00000 0.00000 0.00000 -0.00457 D4 3.13259 -0.00000 -0.00000 0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 -0.00000 0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 -0.00000 0.00000 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0.00000 1.06422 D62 -1.02694 0.00000 0.00000 -0.00000 0.00000 -1.02694 D63 1.93050 0.00000 0.00001 -0.00000 0.00000 1.93051 D64 -1.23583 0.00000 0.00001 0.00000 0.00001 -1.23583 D65 -2.17803 0.00000 0.00001 -0.00000 0.00000 -2.17803 D66 0.93882 0.00000 0.00001 0.00000 0.00001 0.93882 D67 -0.10804 0.00000 0.00001 -0.00000 0.00000 -0.10804 D68 3.00881 0.00000 0.00001 0.00000 0.00001 3.00882 D69 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D71 3.13635 -0.00000 -0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 -0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 -0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 -0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 -0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 -0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D83 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 -0.00000 0.00000 -3.13456 D87 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 -0.00000 0.00000 -0.00000 0.00000 0.00160 D89 -3.03799 0.00000 0.00001 0.00000 0.00001 -3.03798 D90 0.10438 0.00000 0.00001 0.00000 0.00001 0.10438 D91 0.10924 0.00000 0.00001 0.00000 0.00001 0.10925 D92 -3.03158 0.00000 0.00001 0.00000 0.00001 -3.03157 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 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-0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.930435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721240 2.571822 2 9 0 -3.563306 -1.081516 1.750254 3 9 0 -7.003144 -1.086615 -1.416467 4 8 0 -0.861109 0.263021 -1.266414 5 7 0 -2.108798 2.032587 0.713278 6 7 0 1.543382 -1.030780 0.240098 7 7 0 -1.804682 2.730439 -0.400517 8 7 0 -3.487979 3.731861 0.714513 9 7 0 8.626449 0.976590 -1.667289 10 6 0 -1.548773 -0.219157 -0.143081 11 6 0 -0.888388 -1.573938 0.260456 12 6 0 -1.411881 0.799741 1.011149 13 6 0 -3.027571 -0.455752 -0.472383 14 6 0 -0.801917 -2.522857 -0.936003 15 6 0 0.473209 -1.397040 0.874662 16 6 0 -3.961896 -0.872444 0.475503 17 6 0 -3.506023 -0.265224 -1.770079 18 6 0 2.642918 -0.977239 1.065331 19 6 0 -5.298926 -1.091095 0.190661 20 6 0 -4.839355 -0.472333 -2.107392 21 6 0 -3.115116 2.640398 1.360362 22 6 0 2.394473 -1.319055 2.371414 23 6 0 -5.715840 -0.882088 -1.115291 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661455 3.737623 -0.355466 26 6 0 5.118842 -0.609035 1.251263 27 6 0 3.995113 -0.122738 -0.828461 28 6 0 6.325094 -0.212458 0.699466 29 6 0 5.196993 0.275463 -1.390857 30 6 0 6.371540 0.234038 -0.628605 31 6 0 7.614829 0.643469 -1.202022 32 1 0 -1.536540 -2.017189 1.023374 33 1 0 -0.351224 1.024853 1.150463 34 1 0 -1.821705 0.405570 1.941218 35 1 0 -0.139620 -2.106755 -1.696436 36 1 0 -1.790435 -2.680083 -1.375174 37 1 0 -0.406714 -3.491401 -0.618878 38 1 0 -1.041925 1.220498 -1.327629 39 1 0 -2.795738 0.047138 -2.527374 40 1 0 -5.987951 -1.412746 0.962330 41 1 0 -5.199574 -0.321576 -3.118699 42 1 0 -3.531541 2.262169 2.283750 43 1 0 3.077077 -1.351383 3.208470 44 1 0 -2.680769 4.500109 -1.121926 45 1 0 5.103971 -0.961141 2.277615 46 1 0 3.079667 -0.093608 -1.408907 47 1 0 7.235626 -0.248659 1.288013 48 1 0 5.233730 0.620538 -2.418749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608797 4.267310 6.290360 0.000000 5 N 5.067097 3.590063 6.182222 2.933815 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790254 7 N 5.927946 4.716945 6.528864 2.779975 1.349082 8 N 7.147246 4.924127 6.333654 4.780939 2.188533 9 N 9.349039 12.825971 15.767179 9.522796 11.046617 10 C 3.857074 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665042 2.951954 6.380743 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905473 14 C 3.915705 4.113236 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020002 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453942 17 C 6.246782 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244774 9.960813 4.387880 5.635761 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947517 3.769022 6.059552 4.199097 1.341949 22 C 1.711967 5.994780 10.134953 5.131820 5.853406 23 C 7.483951 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620266 11.117792 5.178965 6.584048 25 C 7.067908 5.335868 6.576417 4.017951 2.086813 26 C 4.704571 8.709301 12.421249 6.546678 7.714038 27 C 4.969550 8.043551 11.056060 4.891166 6.654330 28 C 6.078417 9.981977 13.523433 7.465405 8.727596 29 C 6.287439 9.404828 12.275962 6.059392 7.803169 30 C 6.763993 10.300040 13.462802 7.260775 8.772204 31 C 8.189153 11.689405 14.721559 8.484716 10.007344 32 H 2.771179 2.347684 6.058263 3.301317 4.101746 33 H 3.279876 3.887674 7.436092 2.584892 2.072613 34 H 3.390617 2.298056 6.352005 3.351413 2.058505 35 H 4.375481 4.965119 6.944568 2.514220 5.178661 36 H 4.786864 3.932784 5.450980 3.088258 5.164518 37 H 3.825545 4.624327 7.066260 3.836856 5.931793 38 H 5.200367 4.596737 6.392714 0.976322 2.441926 39 H 6.453550 4.490114 4.496863 2.319357 3.862088 40 H 6.927121 2.570883 2.606847 5.836095 5.194245 41 H 8.345639 5.192454 2.595332 4.753418 5.457016 42 H 5.849634 3.386127 6.079309 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175775 6.676116 44 H 8.004245 6.338992 7.069736 4.613561 3.127905 45 H 4.436945 8.684140 12.658761 7.045630 7.964521 46 H 4.894650 7.421950 10.131594 3.959445 5.995376 47 H 6.780631 10.840860 14.517540 8.505530 9.636009 48 H 7.110598 9.882581 12.395968 6.213111 8.106552 6 7 8 9 10 6 N 0.000000 7 N 5.076090 0.000000 8 N 6.944236 2.253803 0.000000 9 N 7.605097 10.653131 12.650055 0.000000 10 C 3.219779 2.971848 4.484031 10.358000 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560745 2.423776 3.604928 10.391024 1.545683 13 C 4.661748 3.413567 4.376849 11.802356 1.533383 14 C 3.018267 5.374886 7.004330 10.083402 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289726 4.634798 12.902593 2.575382 17 C 5.488476 3.707324 4.706401 12.196292 2.545599 18 C 1.375811 5.973001 7.738644 6.862019 4.427778 19 C 6.842752 5.211847 5.178306 14.200119 3.864622 20 C 6.823628 4.730794 5.240669 13.550681 3.840644 21 C 6.036070 2.196824 1.321908 12.239252 3.590379 22 C 2.313000 6.458708 7.928450 7.772943 4.804336 23 C 7.386169 5.372003 5.440596 14.472756 4.330026 24 C 2.450739 6.681803 8.582103 5.392649 5.533339 25 C 6.385375 1.323068 1.352047 11.694485 4.115735 26 C 3.739551 7.862294 9.654474 4.830679 6.822997 27 C 2.824419 6.477760 8.557767 4.833367 5.586923 28 C 4.872929 8.715725 10.576119 3.508789 7.918819 29 C 4.208938 7.485395 9.581650 3.511292 6.878004 30 C 5.066115 8.551880 10.547457 2.591305 7.948111 31 C 6.461059 9.681169 11.682620 1.162248 9.264830 32 H 3.327528 4.963803 6.079070 10.931090 2.143289 33 H 2.940055 2.725272 4.166195 9.409605 2.157531 34 H 4.034938 3.299853 3.917332 11.068483 2.192961 35 H 2.782154 5.277337 7.149379 9.292569 2.821640 36 H 4.055076 5.497628 6.954242 11.043915 2.762719 37 H 3.255053 6.380697 7.965403 10.132135 3.498323 38 H 3.769593 1.929056 4.057151 9.677413 1.932008 39 H 5.258210 3.564522 4.956432 11.492171 2.703829 40 H 7.575519 6.043432 5.725230 15.040097 4.727884 41 H 7.566501 5.313059 5.835531 13.962476 4.710960 42 H 6.385520 3.225927 2.150441 12.848352 3.997231 43 H 3.356522 7.315575 8.669438 7.745193 5.823514 44 H 7.091494 2.102306 2.148093 11.856044 4.950860 45 H 4.102941 8.278264 9.914090 5.632488 7.118238 46 H 2.440836 5.731401 7.891585 5.654987 4.800055 47 H 5.840504 9.667127 11.452911 3.488472 8.900257 48 H 4.838903 7.619986 9.775780 3.493138 7.203200 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561997 3.640715 1.396149 3.620052 4.910188 18 C 3.670694 4.427413 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852051 5.820567 20 C 4.736073 4.805315 2.440510 4.677361 6.162067 21 C 4.891701 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563764 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543764 7.031998 5.322558 3.580381 25 C 5.633454 3.472783 4.210951 6.556563 6.140366 26 C 6.164377 6.685256 8.328175 6.595623 4.727017 27 C 5.209635 5.785388 7.039587 5.365038 4.114399 28 C 7.353956 7.809127 9.428932 7.668571 5.973147 29 C 6.571071 7.051362 8.307931 6.635089 5.499452 30 C 7.534305 7.974362 9.425684 7.691128 6.301630 31 C 8.908447 9.295377 10.723868 8.996554 7.712264 32 H 1.094813 2.819713 2.626509 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140376 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736749 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735700 3.771430 3.741286 39 H 3.746715 3.873321 2.128294 3.621141 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461773 41 H 5.619024 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903505 6.380763 5.604762 43 H 4.946233 5.441167 7.184536 5.796172 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979276 45 H 6.352387 6.867385 8.598831 6.902595 4.858214 46 H 4.552319 5.179647 6.189231 4.603432 3.702329 47 H 8.295290 8.715227 10.415138 8.644092 6.871676 48 H 7.033789 7.480672 8.555457 6.964804 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384410 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288951 6.806563 4.478980 4.968642 22 C 6.648109 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386728 1.385781 24 C 7.903839 7.786318 1.469629 9.254919 9.154905 25 C 4.861519 4.328649 7.237746 5.529107 5.053338 26 C 9.117620 9.145218 2.510049 10.482707 10.510231 27 C 8.097923 7.561348 2.478921 9.399759 8.933404 28 C 10.310572 10.136680 3.778514 11.668278 11.514812 29 C 9.417336 8.728037 3.758380 10.702008 10.089643 30 C 10.450993 9.955826 4.270742 11.773994 11.330046 31 C 11.795449 11.172365 5.699779 13.103943 12.536802 32 H 2.737326 3.840784 4.307101 3.963156 4.805920 33 H 4.134278 4.488498 3.602847 5.466096 5.744433 34 H 2.891721 4.130449 4.755229 4.170793 5.125248 35 H 4.566249 3.837880 4.079912 5.586692 4.992768 36 H 3.377545 2.988434 5.339509 4.157672 3.834869 37 H 4.549277 4.619437 4.296257 5.509134 5.565856 38 H 4.019691 2.911170 4.912675 5.076487 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777227 7.078294 4.330017 5.335730 43 H 7.566084 8.324836 2.218450 8.906870 9.576065 44 H 5.749556 4.879502 7.945255 6.311829 5.509611 45 H 9.243669 9.539399 2.743479 10.610963 10.878280 46 H 7.330838 6.597818 2.663345 8.588039 7.958783 47 H 11.244278 11.168493 4.655468 12.610665 12.545277 48 H 9.755266 8.808440 4.626447 10.985242 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794542 2.538645 9.791055 0.000000 25 C 2.086570 7.652991 5.590021 7.924486 0.000000 26 C 8.852615 3.030026 11.093488 1.402127 9.055829 27 C 7.936070 3.772588 9.744819 1.401826 7.709475 28 C 9.883983 4.412454 12.195320 2.423649 9.872896 29 C 9.069359 4.954926 10.977513 2.423791 8.649496 30 C 9.987152 5.218168 12.148554 2.801346 9.692508 31 C 11.210943 6.623674 13.417957 4.230403 10.765336 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810968 6.127738 4.619762 3.868348 34 H 2.646651 4.575539 5.115134 6.014869 4.133100 35 H 6.382244 4.856903 5.738621 4.878538 6.504967 36 H 6.127435 5.779513 4.325406 6.384900 6.556328 37 H 6.989405 4.637627 5.936477 5.353090 7.577072 38 H 3.679610 5.651644 5.129468 5.596206 3.147045 39 H 4.684174 7.266561 3.374083 7.406546 4.284261 40 H 4.983933 8.500548 2.161516 9.970626 6.271241 41 H 5.760229 9.423685 2.143443 9.829093 5.527621 42 H 1.081255 6.924629 5.119668 8.182873 3.146343 43 H 7.595595 1.080581 9.809717 2.947932 8.457563 44 H 3.131922 8.474914 6.178976 8.491064 1.081304 45 H 9.020301 2.734645 11.339594 2.163448 9.450574 46 H 7.315666 4.032622 8.835658 2.144818 6.982016 47 H 10.746616 5.075064 13.187782 3.407519 10.795540 48 H 9.384281 5.896530 11.128790 3.407726 8.735405 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133304 8.072623 7.511672 8.386584 33 H 5.709761 4.911593 6.804965 6.148382 6.999002 34 H 7.048167 6.464179 8.264033 7.770571 8.588521 35 H 6.211564 4.667518 7.149911 5.852160 7.001056 36 H 7.676296 6.349132 8.732417 7.586807 8.698695 37 H 6.506707 5.546882 7.603074 6.796083 7.734580 38 H 6.924805 5.236908 7.774023 6.310403 7.511405 39 H 8.794842 7.002201 9.678298 8.076357 9.363720 40 H 11.139582 10.224119 12.374201 11.553809 12.569804 41 H 11.209322 9.477710 12.141180 10.556064 11.849048 42 H 9.172730 8.486704 10.285280 9.676623 10.519797 43 H 2.924132 4.318468 4.259327 5.319256 5.300018 44 H 9.621295 8.125529 10.326244 8.943102 10.019332 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314904 3.267283 0.000000 34 H 9.949107 2.606437 1.780764 0.000000 35 H 8.242551 3.058884 4.237520 4.730086 0.000000 36 H 9.976721 2.501385 4.709217 4.529977 1.776824 37 H 9.043359 2.479274 4.850793 4.872645 1.774743 38 H 8.676873 4.031684 2.579978 3.457965 3.467100 39 H 10.511521 4.295910 4.523059 4.587541 3.519187 40 H 13.926523 4.492676 6.144101 4.649956 6.461706 41 H 12.992839 5.783571 6.598872 6.127111 5.550930 42 H 11.790350 4.886868 3.595790 2.547121 6.814287 43 H 6.634988 5.148145 4.651358 5.356387 5.914037 44 H 10.994517 6.956058 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913865 7.067253 6.678381 46 H 4.599323 5.561071 4.424064 5.957849 3.807787 47 H 2.672071 8.952577 7.694222 9.104392 8.170295 48 H 2.674057 8.040047 6.640365 8.296667 6.068999 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126650 4.676650 2.427349 0.000000 40 H 4.968824 6.162079 6.053186 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508361 5.347400 4.613578 43 H 6.816737 5.600453 6.645069 8.327408 9.339359 44 H 7.239612 8.323978 3.672052 4.670915 7.088260 45 H 7.989397 6.720085 7.451804 9.301073 11.178759 46 H 5.514425 4.931936 4.326777 5.982572 9.464913 47 H 9.719782 8.518038 8.804423 10.736524 13.278711 48 H 7.830839 7.208480 6.397995 8.050648 11.895043 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468835 7.588589 0.000000 44 H 5.794836 4.163030 9.281437 0.000000 45 H 11.648703 9.217474 2.264306 10.098728 0.000000 46 H 8.457020 7.930540 4.785622 7.373412 4.294283 47 H 13.193128 11.100794 4.711442 11.255821 2.455788 48 H 10.499111 10.081588 6.340759 8.909102 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6977747148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3131 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1622 967. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000001399 -0.000000932 2 9 0.000000161 -0.000001161 -0.000000337 3 9 -0.000000031 0.000000360 -0.000000132 4 8 -0.000000084 0.000000631 0.000000260 5 7 -0.000000019 -0.000000482 0.000001232 6 7 0.000000021 -0.000000089 -0.000000594 7 7 -0.000000258 0.000000060 0.000001620 8 7 -0.000000242 -0.000000640 0.000002202 9 7 -0.000000139 0.000001394 0.000000065 10 6 -0.000000011 -0.000000006 0.000000005 11 6 0.000000121 -0.000000220 -0.000000748 12 6 0.000000005 -0.000000640 0.000000574 13 6 0.000000001 0.000000071 0.000000011 14 6 0.000000073 0.000000468 -0.000001248 15 6 0.000000117 -0.000000409 -0.000000759 16 6 0.000000106 -0.000000491 -0.000000174 17 6 -0.000000111 0.000000754 0.000000088 18 6 0.000000154 -0.000000447 -0.000000602 19 6 0.000000044 -0.000000420 -0.000000246 20 6 -0.000000090 0.000000865 0.000000072 21 6 -0.000000082 -0.000000895 0.000001702 22 6 0.000000188 -0.000001126 -0.000000804 23 6 -0.000000017 0.000000265 -0.000000070 24 6 0.000000045 -0.000000057 -0.000000498 25 6 -0.000000135 0.000000075 0.000002319 26 6 0.000000154 -0.000000375 -0.000000583 27 6 -0.000000008 0.000000681 -0.000000284 28 6 0.000000069 0.000000026 -0.000000576 29 6 0.000000011 0.000001044 -0.000000050 30 6 -0.000000007 0.000000703 -0.000000202 31 6 -0.000000315 0.000001017 0.000000042 32 1 0.000000167 -0.000000650 -0.000000957 33 1 0.000000002 -0.000000652 0.000000622 34 1 0.000000082 -0.000001159 0.000000389 35 1 0.000000019 0.000000906 -0.000001089 36 1 0.000000064 0.000000635 -0.000001300 37 1 0.000000160 0.000000305 -0.000001824 38 1 -0.000000161 0.000000655 0.000000773 39 1 -0.000000159 0.000001207 0.000000241 40 1 0.000000138 -0.000000874 -0.000000356 41 1 -0.000000168 0.000001388 0.000000188 42 1 -0.000000006 -0.000001459 0.000001508 43 1 0.000000263 -0.000001572 -0.000000859 44 1 -0.000000336 0.000000441 0.000002661 45 1 0.000000180 -0.000000948 -0.000000758 46 1 -0.000000092 0.000000928 -0.000000185 47 1 0.000000050 -0.000000294 -0.000000512 48 1 -0.000000196 0.000001586 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000727 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 0.000000023 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= 5.18D-11 DEPred=-4.93D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.90400921D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 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D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 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=-2.751377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721223 2.571824 2 9 0 -3.563309 -1.081523 1.750248 3 9 0 -7.003137 -1.086623 -1.416483 4 8 0 -0.861107 0.263037 -1.266405 5 7 0 -2.108810 2.032588 0.713291 6 7 0 1.543385 -1.030776 0.240097 7 7 0 -1.804694 2.730447 -0.400498 8 7 0 -3.488006 3.731851 0.714527 9 7 0 8.626460 0.976555 -1.667303 10 6 0 -1.548773 -0.219149 -0.143076 11 6 0 -0.888385 -1.573930 0.260457 12 6 0 -1.411888 0.799744 1.011159 13 6 0 -3.027570 -0.455749 -0.472384 14 6 0 -0.801912 -2.522845 -0.936006 15 6 0 0.473212 -1.397031 0.874662 16 6 0 -3.961895 -0.872448 0.475497 17 6 0 -3.506018 -0.265216 -1.770080 18 6 0 2.642921 -0.977232 1.065331 19 6 0 -5.298924 -1.091103 0.190650 20 6 0 -4.839349 -0.472329 -2.107398 21 6 0 -3.115138 2.640387 1.360372 22 6 0 2.394474 -1.319041 2.371416 23 6 0 -5.715835 -0.882092 -1.115302 24 6 0 3.936052 -0.568144 0.499407 25 6 0 -2.661474 3.737625 -0.355447 26 6 0 5.118843 -0.609014 1.251267 27 6 0 3.995123 -0.122767 -0.828473 28 6 0 6.325096 -0.212446 0.699467 29 6 0 5.197004 0.275425 -1.390872 30 6 0 6.371548 0.234021 -0.628614 31 6 0 7.614838 0.643442 -1.202034 32 1 0 -1.536536 -2.017185 1.023373 33 1 0 -0.351233 1.024860 1.150476 34 1 0 -1.821713 0.405567 1.941226 35 1 0 -0.139618 -2.106738 -1.696438 36 1 0 -1.790430 -2.680073 -1.375176 37 1 0 -0.406705 -3.491388 -0.618885 38 1 0 -1.041928 1.220513 -1.327616 39 1 0 -2.795732 0.047153 -2.527372 40 1 0 -5.987950 -1.412760 0.962316 41 1 0 -5.199564 -0.321568 -3.118706 42 1 0 -3.531565 2.262150 2.283756 43 1 0 3.077078 -1.351367 3.208472 44 1 0 -2.680789 4.500115 -1.121903 45 1 0 5.103969 -0.961096 2.277628 46 1 0 3.079679 -0.093652 -1.408924 47 1 0 7.235626 -0.248631 1.288020 48 1 0 5.233745 0.620478 -2.418771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608790 4.267309 6.290360 0.000000 5 N 5.067089 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325548 8.705770 3.118507 4.790266 7 N 5.927937 4.716944 6.528864 2.779976 1.349082 8 N 7.147239 4.924120 6.333643 4.780937 2.188533 9 N 9.349040 12.825982 15.767179 9.522802 11.046649 10 C 3.857070 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665034 2.951954 6.380744 2.403895 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915709 4.113233 6.383478 2.806030 5.017981 15 C 1.748712 4.142426 7.825694 3.020000 4.295947 16 C 5.219831 1.351878 3.588121 3.733421 3.453940 17 C 6.246780 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244780 9.960814 4.387878 5.635770 19 C 6.524279 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656902 21 C 5.947510 3.769016 6.059544 4.199096 1.341949 22 C 1.711967 5.994785 10.134954 5.131814 5.853406 23 C 7.483952 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620274 11.117793 5.178966 6.584065 25 C 7.067899 5.335864 6.576413 4.017951 2.086813 26 C 4.704571 8.709306 12.421249 6.546675 7.714043 27 C 4.969551 8.043563 11.056061 4.891175 6.654366 28 C 6.078418 9.981983 13.523433 7.465404 8.727608 29 C 6.287439 9.404841 12.275963 6.059402 7.803207 30 C 6.763993 10.300049 13.462802 7.260779 8.772230 31 C 8.189154 11.689415 14.721559 8.484721 10.007374 32 H 2.771181 2.347684 6.058265 3.301317 4.101745 33 H 3.279866 3.887674 7.436093 2.584891 2.072613 34 H 3.390611 2.298057 6.352007 3.351413 2.058505 35 H 4.375486 4.965116 6.944560 2.514221 5.178662 36 H 4.786868 3.932778 5.450973 3.088263 5.164518 37 H 3.825553 4.624326 7.066256 3.836857 5.931793 38 H 5.200360 4.596736 6.392714 0.976322 2.441927 39 H 6.453547 4.490114 4.496863 2.319357 3.862087 40 H 6.927124 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595332 4.753419 5.457015 42 H 5.849628 3.386118 6.079298 4.871493 2.131499 43 H 2.447902 6.803967 11.093739 6.175769 6.676115 44 H 8.004236 6.338989 7.069732 4.613562 3.127904 45 H 4.436945 8.684143 12.658761 7.045623 7.964513 46 H 4.894650 7.421964 10.131596 3.959462 5.995425 47 H 6.780631 10.840865 14.517539 8.505526 9.636014 48 H 7.110598 9.882595 12.395969 6.213126 8.106601 6 7 8 9 10 6 N 0.000000 7 N 5.076101 0.000000 8 N 6.944249 2.253803 0.000000 9 N 7.605097 10.653164 12.650101 0.000000 10 C 3.219784 2.971848 4.484028 10.358009 0.000000 11 C 2.491774 4.450186 5.925835 10.037604 1.560251 12 C 3.560756 2.423776 3.604928 10.391047 1.545683 13 C 4.661751 3.413567 4.376842 11.802361 1.533383 14 C 3.018263 5.374888 7.004326 10.083392 2.548245 15 C 1.296953 4.883745 6.482462 8.864026 2.551787 16 C 5.512585 4.289725 4.634790 12.902600 2.575382 17 C 5.488476 3.707325 4.706393 12.196294 2.545599 18 C 1.375811 5.973008 7.738656 6.862019 4.427781 19 C 6.842754 5.211847 5.178296 14.200124 3.864622 20 C 6.823628 4.730794 5.240660 13.550681 3.840644 21 C 6.036083 2.196824 1.321908 12.239292 3.590376 22 C 2.313000 6.458705 7.928453 7.772944 4.804335 23 C 7.386169 5.372003 5.440585 14.472757 4.330026 24 C 2.450739 6.681819 8.582125 5.392648 5.533343 25 C 6.385387 1.323068 1.352047 11.694525 4.115734 26 C 3.739552 7.862297 9.654484 4.830679 6.822998 27 C 2.824418 6.477798 8.557811 4.833366 5.586935 28 C 4.872929 8.715735 10.576137 3.508789 7.918822 29 C 4.208937 7.485436 9.581700 3.511291 6.878016 30 C 5.066115 8.551907 10.547495 2.591305 7.948119 31 C 6.461059 9.681200 11.682663 1.162248 9.264838 32 H 3.327527 4.963802 6.079065 10.931089 2.143289 33 H 2.940069 2.725271 4.166197 9.409632 2.157531 34 H 4.034948 3.299853 3.917332 11.068506 2.192961 35 H 2.782151 5.277339 7.149376 9.292559 2.821639 36 H 4.055073 5.497630 6.954236 11.043906 2.762719 37 H 3.255045 6.380698 7.965399 10.132116 3.498323 38 H 3.769598 1.929057 4.057150 9.677429 1.932008 39 H 5.258209 3.564523 4.956426 11.492171 2.703829 40 H 7.575521 6.043431 5.725220 15.040103 4.727884 41 H 7.566499 5.313059 5.835522 13.962473 4.710959 42 H 6.385533 3.225927 2.150441 12.848393 3.997227 43 H 3.356522 7.315571 8.669440 7.745195 5.823512 44 H 7.091505 2.102306 2.148093 11.856087 4.950860 45 H 4.102943 8.278253 9.914084 5.632488 7.118235 46 H 2.440834 5.731454 7.891641 5.654987 4.800072 47 H 5.840505 9.667129 11.452922 3.488472 8.900257 48 H 4.838902 7.620041 9.775844 3.493138 7.203215 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072684 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834273 4.483826 17 C 3.561996 3.640715 1.396149 3.620049 4.910187 18 C 3.670694 4.427421 5.898388 4.273306 2.218158 19 C 4.437437 4.399725 2.449967 4.852046 5.820568 20 C 4.736072 4.805315 2.440510 4.677357 6.162066 21 C 4.891698 2.531991 3.598988 6.106008 5.423367 22 C 3.911302 4.563764 6.183125 4.754479 2.436720 23 C 5.067113 5.086685 2.796763 5.183711 6.521458 24 C 4.933953 5.543778 7.032001 5.322553 3.580382 25 C 5.633454 3.472783 4.210948 6.556562 6.140367 26 C 6.164378 6.685260 8.328176 6.595624 4.727018 27 C 5.209634 5.785416 7.039594 5.365024 4.114398 28 C 7.353956 7.809136 9.428934 7.668570 5.973147 29 C 6.571069 7.051391 8.307939 6.635074 5.499451 30 C 7.534305 7.974382 9.425688 7.691120 6.301630 31 C 8.908446 9.295398 10.723873 8.996545 7.712264 32 H 1.094813 2.819712 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573195 34 H 2.759438 1.090117 2.832219 4.230136 3.107023 35 H 2.161937 4.171018 3.544622 1.090888 2.736750 36 H 2.170837 4.236392 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771431 3.741284 39 H 3.746715 3.873322 2.128294 3.621140 4.934116 40 H 5.150160 5.083099 3.426089 5.633019 6.461775 41 H 5.619023 5.714859 3.426162 5.380441 7.020256 42 H 5.078943 2.872485 3.903497 6.380756 5.604765 43 H 4.946233 5.441165 7.184536 5.796173 3.496981 44 H 6.482103 4.455649 5.010261 7.272324 6.979277 45 H 6.352389 6.867379 8.598829 6.902603 4.858216 46 H 4.552316 5.179685 6.189242 4.603410 3.702328 47 H 8.295291 8.715231 10.415138 8.644094 6.871676 48 H 7.033787 7.480708 8.555466 6.964784 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631929 6.808523 0.000000 19 C 1.384411 2.782277 7.990678 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720217 4.288945 6.806575 4.478972 4.968635 22 C 6.648112 7.285489 1.372740 7.999754 8.550140 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903844 7.786318 1.469629 9.254923 9.154904 25 C 4.861516 4.328646 7.237755 5.529103 5.053334 26 C 9.117622 9.145216 2.510049 10.482709 10.510229 27 C 8.097931 7.561351 2.478921 9.399765 8.933405 28 C 10.310575 10.136679 3.778514 11.668281 11.514810 29 C 9.417345 8.728040 3.758380 10.702014 10.089644 30 C 10.450999 9.955827 4.270742 11.773999 11.330045 31 C 11.795456 11.172366 5.699779 13.103948 12.536801 32 H 2.737327 3.840786 4.307101 3.963158 4.805922 33 H 4.134278 4.488498 3.602857 5.466096 5.744432 34 H 2.891723 4.130451 4.755238 4.170795 5.125249 35 H 4.566244 3.837874 4.079911 5.586686 4.992760 36 H 3.377539 2.988433 5.339508 4.157664 3.834865 37 H 4.549275 4.619435 4.296252 5.509131 5.565853 38 H 4.019691 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598169 3.866425 2.150025 40 H 2.152632 3.865596 8.642467 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644268 4.777219 7.078308 4.330006 5.335720 43 H 7.566086 8.324834 2.218450 8.906873 9.576064 44 H 5.749552 4.879499 7.945264 6.311826 5.509607 45 H 9.243670 9.539395 2.743479 10.610964 10.878277 46 H 7.330848 6.597824 2.663345 8.588046 7.958785 47 H 11.244280 11.168490 4.655468 12.610667 12.545275 48 H 9.755276 8.808445 4.626447 10.985249 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029955 8.838849 0.000000 24 C 7.794563 2.538646 9.791056 0.000000 25 C 2.086570 7.652990 5.590017 7.924504 0.000000 26 C 8.852624 3.030026 11.093488 1.402127 9.055835 27 C 7.936111 3.772589 9.744822 1.401826 7.709517 28 C 9.884001 4.412454 12.195320 2.423650 9.872910 29 C 9.069404 4.954927 10.977515 2.423792 8.649544 30 C 9.987185 5.218169 12.148555 2.801346 9.692541 31 C 11.210981 6.623675 13.417959 4.230403 10.765373 32 H 4.929354 4.213961 4.830001 5.685374 6.023659 33 H 3.208295 3.810967 6.127738 4.619779 3.868348 34 H 2.646651 4.575540 5.115136 6.014882 4.133100 35 H 6.382241 4.856905 5.738613 4.878534 6.504967 36 H 6.127428 5.779514 4.325399 6.384896 6.556327 37 H 6.989402 4.637629 5.936474 5.353081 7.577072 38 H 3.679609 5.651639 5.129467 5.596212 3.147045 39 H 4.684169 7.266557 3.374083 7.406545 4.284259 40 H 4.983925 8.500552 2.161516 9.970630 6.271237 41 H 5.760222 9.423683 2.143443 9.829091 5.527617 42 H 1.081255 6.924634 5.119658 8.182895 3.146343 43 H 7.595598 1.080581 9.809718 2.947932 8.457561 44 H 3.131922 8.474912 6.178973 8.491082 1.081304 45 H 9.020297 2.734644 11.339593 2.163449 9.450564 46 H 7.315718 4.032623 8.835662 2.144818 6.982073 47 H 10.746626 5.075064 13.187781 3.407519 10.795546 48 H 9.384338 5.896531 11.128793 3.407726 8.735467 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072624 7.511671 8.386583 33 H 5.709767 4.911628 6.804976 6.148417 6.999026 34 H 7.048173 6.464205 8.264043 7.770598 8.588540 35 H 6.211566 4.667503 7.149911 5.852145 7.001048 36 H 7.676298 6.349119 8.732416 7.586794 8.698688 37 H 6.506707 5.546857 7.603069 6.796058 7.734564 38 H 6.924804 5.236928 7.774026 6.310425 7.511417 39 H 8.794838 7.002203 9.678295 8.076359 9.363719 40 H 11.139585 10.224125 12.374205 11.553815 12.569810 41 H 11.209319 9.477708 12.141176 10.556062 11.849045 42 H 9.172742 8.486744 10.285299 9.676667 10.519831 43 H 2.924131 4.318470 4.259327 5.319258 5.300020 44 H 9.621299 8.125572 10.326257 8.943152 10.019366 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314930 3.267283 0.000000 34 H 9.949128 2.606436 1.780764 0.000000 35 H 8.242542 3.058884 4.237524 4.730087 0.000000 36 H 9.976712 2.501384 4.709218 4.529976 1.776824 37 H 9.043342 2.479275 4.850795 4.872645 1.774743 38 H 8.676887 4.031684 2.579977 3.457966 3.467102 39 H 10.511520 4.295912 4.523059 4.587542 3.519182 40 H 13.926529 4.492677 6.144101 4.649958 6.461700 41 H 12.992835 5.783573 6.598871 6.127113 5.550922 42 H 11.790388 4.886862 3.595793 2.547121 6.814282 43 H 6.634989 5.148146 4.651356 5.356387 5.914039 44 H 10.994556 6.956056 4.761085 5.185180 7.101982 45 H 4.581163 6.839940 5.913858 7.067249 6.678390 46 H 4.599323 5.561069 4.424110 5.957883 3.807762 47 H 2.672071 8.952577 7.694227 9.104397 8.170298 48 H 2.674057 8.040045 6.640408 8.296701 6.068978 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972039 4.807060 0.000000 39 H 3.126652 4.676649 2.427349 0.000000 40 H 4.968815 6.162076 6.053185 4.949699 0.000000 41 H 4.497181 6.266447 4.782464 2.502806 4.297323 42 H 6.391003 7.161933 4.508360 5.347394 4.613567 43 H 6.816739 5.600455 6.645063 8.327405 9.339364 44 H 7.239612 8.323978 3.672053 4.670913 7.088256 45 H 7.989405 6.720096 7.451795 9.301068 11.178761 46 H 5.514406 4.931901 4.326810 5.982576 9.464920 47 H 9.719784 8.518039 8.804421 10.736520 13.278714 48 H 7.830821 7.208447 6.398025 8.050652 11.895051 41 42 43 44 45 41 H 0.000000 42 H 6.216464 0.000000 43 H 10.468833 7.588595 0.000000 44 H 5.794832 4.163030 9.281434 0.000000 45 H 11.648700 9.217473 2.264303 10.098717 0.000000 46 H 8.457019 7.930589 4.785624 7.373470 4.294284 47 H 13.193124 11.100807 4.711442 11.255825 2.455788 48 H 10.499109 10.081642 6.340761 8.909169 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757879 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6975063838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2077. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2318 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2077. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2358 2251. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 -0.000001337 -0.000000947 2 9 0.000000154 -0.000001151 -0.000000344 3 9 -0.000000028 0.000000362 -0.000000110 4 8 -0.000000125 0.000000613 0.000000193 5 7 -0.000000201 -0.000000585 0.000001321 6 7 0.000000138 -0.000000002 -0.000000606 7 7 -0.000000054 0.000000204 0.000001677 8 7 -0.000000033 -0.000000495 0.000002402 9 7 -0.000000164 0.000001392 0.000000071 10 6 0.000000033 -0.000000058 0.000000079 11 6 0.000000064 -0.000000142 -0.000000737 12 6 0.000000001 -0.000000626 0.000000561 13 6 -0.000000023 0.000000088 -0.000000091 14 6 0.000000115 0.000000427 -0.000001311 15 6 0.000000154 -0.000000528 -0.000000686 16 6 0.000000027 -0.000000516 -0.000000132 17 6 -0.000000074 0.000000747 0.000000148 18 6 0.000000026 -0.000000428 -0.000000697 19 6 0.000000111 -0.000000401 -0.000000202 20 6 -0.000000134 0.000000849 0.000000101 21 6 -0.000000046 -0.000000989 0.000001663 22 6 0.000000268 -0.000001193 -0.000000785 23 6 -0.000000007 0.000000289 -0.000000141 24 6 0.000000083 -0.000000047 -0.000000474 25 6 -0.000000440 -0.000000065 0.000002104 26 6 0.000000074 -0.000000427 -0.000000577 27 6 -0.000000095 0.000000680 -0.000000239 28 6 0.000000024 -0.000000085 -0.000000286 29 6 -0.000000199 0.000001051 -0.000000146 30 6 -0.000000078 0.000000710 -0.000000222 31 6 0.000000037 0.000001133 -0.000000108 32 1 0.000000177 -0.000000649 -0.000000950 33 1 0.000000000 -0.000000644 0.000000644 34 1 0.000000088 -0.000001182 0.000000357 35 1 0.000000009 0.000000906 -0.000001071 36 1 0.000000068 0.000000640 -0.000001292 37 1 0.000000154 0.000000308 -0.000001809 38 1 -0.000000130 0.000000663 0.000000781 39 1 -0.000000140 0.000001196 0.000000244 40 1 0.000000126 -0.000000871 -0.000000367 41 1 -0.000000176 0.000001386 0.000000174 42 1 0.000000009 -0.000001421 0.000001457 43 1 0.000000269 -0.000001568 -0.000000864 44 1 -0.000000314 0.000000453 0.000002637 45 1 0.000000185 -0.000000973 -0.000000790 46 1 -0.000000071 0.000000949 -0.000000170 47 1 0.000000121 -0.000000305 -0.000000512 48 1 -0.000000179 0.000001641 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002637 RMS 0.000000729 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 0.000000038 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= -4.87D-11 DEPred=-2.75D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.14932645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94466 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 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2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 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D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13456 D87 3.13830 -0.00000 0.00000 -0.00001 -0.00001 3.13829 D88 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03800 0.00000 0.00000 0.00005 0.00005 -3.03794 D90 0.10437 0.00000 0.00000 0.00006 0.00006 0.10442 D91 0.10923 0.00000 0.00000 0.00006 0.00006 0.10930 D92 -3.03159 0.00000 0.00000 0.00006 0.00006 -3.03153 D93 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13594 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00001 -0.00001 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.038759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721292 2.571814 2 9 0 -3.563297 -1.081496 1.750267 3 9 0 -7.003163 -1.086593 -1.416423 4 8 0 -0.861113 0.262980 -1.266440 5 7 0 -2.108763 2.032585 0.713242 6 7 0 1.543372 -1.030792 0.240099 7 7 0 -1.804650 2.730417 -0.400567 8 7 0 -3.487909 3.731889 0.714477 9 7 0 8.626420 0.976686 -1.667251 10 6 0 -1.548771 -0.219177 -0.143094 11 6 0 -0.888396 -1.573959 0.260455 12 6 0 -1.411860 0.799733 1.011122 13 6 0 -3.027575 -0.455763 -0.472381 14 6 0 -0.801932 -2.522889 -0.935996 15 6 0 0.473202 -1.397066 0.874660 16 6 0 -3.961895 -0.872434 0.475518 17 6 0 -3.506035 -0.265243 -1.770075 18 6 0 2.642910 -0.977260 1.065331 19 6 0 -5.298930 -1.091073 0.190690 20 6 0 -4.839373 -0.472342 -2.107374 21 6 0 -3.115057 2.640426 1.360334 22 6 0 2.394469 -1.319098 2.371409 23 6 0 -5.715854 -0.882077 -1.115261 24 6 0 3.936035 -0.568144 0.499416 25 6 0 -2.661403 3.737618 -0.355517 26 6 0 5.118839 -0.609085 1.251253 27 6 0 3.995088 -0.122666 -0.828431 28 6 0 6.325086 -0.212483 0.699464 29 6 0 5.196963 0.275559 -1.390819 30 6 0 6.371519 0.234087 -0.628583 31 6 0 7.614803 0.643544 -1.201991 32 1 0 -1.536551 -2.017199 1.023377 33 1 0 -0.351200 1.024833 1.150429 34 1 0 -1.821685 0.405577 1.941198 35 1 0 -0.139629 -2.106800 -1.696431 36 1 0 -1.790450 -2.680109 -1.375168 37 1 0 -0.406740 -3.491434 -0.618861 38 1 0 -1.041917 1.220459 -1.327663 39 1 0 -2.795754 0.047103 -2.527379 40 1 0 -5.987952 -1.412709 0.962368 41 1 0 -5.199599 -0.321593 -3.118680 42 1 0 -3.531475 2.262219 2.283735 43 1 0 3.077074 -1.351430 3.208464 44 1 0 -2.680713 4.500093 -1.121987 45 1 0 5.103977 -0.961252 2.277585 46 1 0 3.079635 -0.093500 -1.408866 47 1 0 7.235625 -0.248723 1.287998 48 1 0 5.233690 0.620691 -2.418692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429944 0.000000 3 F 8.735250 4.675535 0.000000 4 O 4.608817 4.267310 6.290359 0.000000 5 N 5.067124 3.590068 6.182224 2.933815 0.000000 6 N 2.560281 5.325528 8.705770 3.118502 4.790223 7 N 5.927974 4.716948 6.528863 2.779972 1.349082 8 N 7.147270 4.924146 6.333681 4.780943 2.188533 9 N 9.349037 12.825940 15.767177 9.522778 11.046529 10 C 3.857088 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359231 2.388828 3.834250 12 C 3.665067 2.951955 6.380742 2.403896 1.447180 13 C 5.008229 2.370381 4.134545 2.416750 2.905476 14 C 3.915692 4.113242 6.383496 2.806023 5.017982 15 C 1.748711 4.142414 7.825694 3.020009 4.295941 16 C 5.219829 1.351877 3.588121 3.733422 3.453947 17 C 6.246788 3.614188 3.609651 2.743772 3.660498 18 C 2.536636 6.244758 9.960811 4.387884 5.635736 19 C 6.524273 2.333408 2.342486 4.863220 4.495272 20 C 7.390013 4.108629 2.353020 4.132121 4.656905 21 C 5.947540 3.769041 6.059572 4.199102 1.341949 22 C 1.711967 5.994768 10.134950 5.131835 5.853409 23 C 7.483949 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620245 11.117791 5.178961 6.584003 25 C 7.067935 5.335878 6.576429 4.017951 2.086814 26 C 4.704570 8.709286 12.421249 6.546686 7.714020 27 C 4.969549 8.043520 11.056057 4.891141 6.654236 28 C 6.078416 9.981957 13.523433 7.465406 8.727561 29 C 6.287438 9.404795 12.275960 6.059366 7.803066 30 C 6.763992 10.300012 13.462800 7.260761 8.772130 31 C 8.189152 11.689375 14.721558 8.484699 10.007261 32 H 2.771176 2.347682 6.058258 3.301317 4.101751 33 H 3.279905 3.887672 7.436092 2.584896 2.072613 34 H 3.390640 2.298053 6.351999 3.351414 2.058506 35 H 4.375469 4.965126 6.944589 2.514217 5.178660 36 H 4.786854 3.932798 5.450997 3.088246 5.164520 37 H 3.825523 4.624330 7.066269 3.836853 5.931793 38 H 5.200390 4.596738 6.392716 0.976322 2.441925 39 H 6.453559 4.490113 4.496864 2.319355 3.862088 40 H 6.927113 2.570883 2.606847 5.836095 5.194249 41 H 8.345642 5.192454 2.595332 4.753417 5.457017 42 H 5.849654 3.386153 6.079336 4.871502 2.131499 43 H 2.447903 6.803950 11.093732 6.175792 6.676122 44 H 8.004272 6.339001 7.069748 4.613560 3.127905 45 H 4.436944 8.684132 12.658761 7.045648 7.964537 46 H 4.894649 7.421913 10.131589 3.959401 5.995253 47 H 6.780631 10.840845 14.517541 8.505537 9.635990 48 H 7.110596 9.882543 12.395965 6.213072 8.106422 6 7 8 9 10 6 N 0.000000 7 N 5.076061 0.000000 8 N 6.944202 2.253803 0.000000 9 N 7.605097 10.653041 12.649929 0.000000 10 C 3.219768 2.971846 4.484038 10.357975 0.000000 11 C 2.491775 4.450182 5.925844 10.037607 1.560251 12 C 3.560716 2.423776 3.604929 10.390960 1.545683 13 C 4.661743 3.413567 4.376867 11.802339 1.533383 14 C 3.018279 5.374882 7.004340 10.083430 2.548245 15 C 1.296954 4.883741 6.482456 8.864026 2.551788 16 C 5.512574 4.289728 4.634819 12.902573 2.575382 17 C 5.488477 3.707323 4.706420 12.196288 2.545599 18 C 1.375811 5.972982 7.738612 6.862019 4.427772 19 C 6.842746 5.211848 5.178331 14.200103 3.864623 20 C 6.823631 4.730792 5.240692 13.550682 3.840645 21 C 6.036036 2.196824 1.321908 12.239141 3.590386 22 C 2.313000 6.458717 7.928446 7.772941 4.804341 23 C 7.386168 5.372002 5.440621 14.472750 4.330026 24 C 2.450739 6.681762 8.582044 5.392648 5.533326 25 C 6.385344 1.323068 1.352047 11.694371 4.115738 26 C 3.739549 7.862282 9.654443 4.830679 6.822994 27 C 2.824421 6.477663 8.557651 4.833366 5.586893 28 C 4.872928 8.715695 10.576065 3.508789 7.918811 29 C 4.208940 7.485287 9.581518 3.511291 6.877973 30 C 5.066115 8.551807 10.547357 2.591305 7.948090 31 C 6.461059 9.681085 11.682505 1.162248 9.264806 32 H 3.327529 4.963803 6.079081 10.931093 2.143289 33 H 2.940017 2.725275 4.166191 9.409532 2.157531 34 H 4.034911 3.299853 3.917332 11.068422 2.192959 35 H 2.782163 5.277331 7.149387 9.292596 2.821641 36 H 4.055084 5.497621 6.954257 11.043941 2.762717 37 H 3.255075 6.380692 7.965412 10.132186 3.498323 38 H 3.769579 1.929052 4.057153 9.677370 1.932008 39 H 5.258213 3.564518 4.956446 11.492171 2.703828 40 H 7.575512 6.043434 5.725256 15.040079 4.727885 41 H 7.566506 5.313057 5.835553 13.962484 4.710960 42 H 6.385487 3.225927 2.150441 12.848240 3.997241 43 H 3.356523 7.315587 8.669435 7.745189 5.823520 44 H 7.091464 2.102305 2.148093 11.855925 4.950862 45 H 4.102937 8.278288 9.914099 5.632489 7.118245 46 H 2.440840 5.731267 7.891439 5.654987 4.800012 47 H 5.840502 9.667115 11.452876 3.488472 8.900254 48 H 4.838906 7.619843 9.775612 3.493137 7.203160 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072693 0.000000 15 C 1.504156 2.897932 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834286 4.483820 17 C 3.561998 3.640714 1.396149 3.620059 4.910191 18 C 3.670693 4.427392 5.898382 4.273314 2.218157 19 C 4.437438 4.399724 2.449967 4.852063 5.820563 20 C 4.736074 4.805314 2.440510 4.677372 6.162069 21 C 4.891707 2.531991 3.599011 6.106022 5.423359 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067115 5.086684 2.796763 5.183728 6.521458 24 C 4.933954 5.543728 7.031990 5.322571 3.580381 25 C 5.633456 3.472783 4.210959 6.556564 6.140363 26 C 6.164375 6.685242 8.328173 6.595622 4.727015 27 C 5.209639 5.785315 7.039568 5.365076 4.114400 28 C 7.353955 7.809100 9.428927 7.668577 5.973146 29 C 6.571074 7.051286 8.307911 6.635128 5.499453 30 C 7.534307 7.974307 9.425670 7.691152 6.301630 31 C 8.908448 9.295316 10.723852 8.996581 7.712264 32 H 1.094813 2.819717 2.626505 2.152796 2.108504 33 H 2.798991 1.093196 3.462464 4.140370 2.573185 34 H 2.759436 1.090117 2.832214 4.230136 3.107013 35 H 2.161937 4.171013 3.544637 1.090888 2.736748 36 H 2.170837 4.236392 2.700596 1.093050 3.439774 37 H 2.163770 4.699067 4.013171 1.093083 2.718691 38 H 3.217834 2.404950 2.735701 3.771426 3.741289 39 H 3.746716 3.873320 2.128294 3.621144 4.934122 40 H 5.150161 5.083099 3.426089 5.633036 6.461769 41 H 5.619026 5.714858 3.426162 5.380454 7.020262 42 H 5.078956 2.872486 3.903526 6.380779 5.604757 43 H 4.946234 5.441172 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010270 7.272324 6.979274 45 H 6.352381 6.867396 8.598835 6.902577 4.858210 46 H 4.552325 5.179550 6.189205 4.603488 3.702332 47 H 8.295288 8.715212 10.415137 8.644091 6.871674 48 H 7.033794 7.480577 8.555430 6.964856 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631916 6.808525 0.000000 19 C 1.384410 2.782277 7.990667 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720244 4.288967 6.806530 4.479001 4.968661 22 C 6.648103 7.285496 1.372740 7.999745 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903826 7.786318 1.469629 9.254909 9.154907 25 C 4.861530 4.328658 7.237721 5.529118 5.053348 26 C 9.117612 9.145223 2.510049 10.482700 10.510236 27 C 8.097902 7.561340 2.478922 9.399744 8.933402 28 C 10.310561 10.136683 3.778513 11.668269 11.514817 29 C 9.417314 8.728029 3.758380 10.701992 10.089641 30 C 10.450975 9.955823 4.270741 11.773981 11.330047 31 C 11.795430 11.172361 5.699778 13.103929 12.536802 32 H 2.737322 3.840779 4.307101 3.963152 4.805915 33 H 4.134277 4.488499 3.602820 5.466095 5.744433 34 H 2.891717 4.130445 4.755206 4.170787 5.125243 35 H 4.566261 3.837896 4.079915 5.586708 4.992787 36 H 3.377559 2.988438 5.339514 4.157689 3.834879 37 H 4.549282 4.619441 4.296270 5.509141 5.565863 38 H 4.019693 2.911171 4.912671 5.076488 4.230153 39 H 3.350049 1.084237 6.598177 3.866424 2.150025 40 H 2.152632 3.865596 8.642453 1.083369 3.409815 41 H 3.841041 2.165656 8.912956 3.399102 1.084079 42 H 3.644305 4.777246 7.078259 4.330047 5.335753 43 H 7.566077 8.324841 2.218450 8.906862 9.576068 44 H 5.749565 4.879509 7.945232 6.311840 5.509620 45 H 9.243667 9.539407 2.743477 10.610959 10.878286 46 H 7.330811 6.597805 2.663345 8.588020 7.958777 47 H 11.244270 11.168498 4.655468 12.610659 12.545284 48 H 9.755238 8.808427 4.626447 10.985222 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859663 0.000000 23 C 5.029984 8.838846 0.000000 24 C 7.794486 2.538645 9.791052 0.000000 25 C 2.086570 7.652995 5.590032 7.924436 0.000000 26 C 8.852585 3.030026 11.093488 1.402127 9.055810 27 C 7.935964 3.772586 9.744812 1.401826 7.709365 28 C 9.883933 4.412453 12.195319 2.423649 9.872854 29 C 9.069240 4.954924 10.977506 2.423791 8.649371 30 C 9.987061 5.218166 12.148550 2.801345 9.692418 31 C 11.210840 6.623672 13.417952 4.230402 10.765231 32 H 4.929370 4.213959 4.829994 5.685375 6.023666 33 H 3.208287 3.810971 6.127738 4.619716 3.868347 34 H 2.646651 4.575537 5.115128 6.014833 4.133100 35 H 6.382252 4.856897 5.738640 4.878549 6.504968 36 H 6.127450 5.779510 4.325421 6.384911 6.556330 37 H 6.989414 4.637622 5.936485 5.353117 7.577074 38 H 3.679612 5.651657 5.129469 5.596189 3.147045 39 H 4.684186 7.266570 3.374083 7.406551 4.284267 40 H 4.983955 8.500538 2.161516 9.970614 6.271253 41 H 5.760246 9.423691 2.143443 9.829100 5.527630 42 H 1.081255 6.924617 5.119695 8.182815 3.146343 43 H 7.595590 1.080581 9.809713 2.947930 8.457570 44 H 3.131922 8.474920 6.178987 8.491015 1.081304 45 H 9.020308 2.734646 11.339595 2.163448 9.450594 46 H 7.315534 4.032619 8.835648 2.144818 6.981871 47 H 10.746582 5.075064 13.187782 3.407519 10.795518 48 H 9.384133 5.896527 11.128781 3.407726 8.735240 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133308 8.072623 7.511677 8.386586 33 H 5.709744 4.911503 6.804933 6.148290 6.998936 34 H 7.048151 6.464111 8.264005 7.770500 8.588468 35 H 6.211559 4.667557 7.149915 5.852200 7.001078 36 H 7.676294 6.349164 8.732422 7.586841 8.698716 37 H 6.506710 5.546945 7.603090 6.796149 7.734623 38 H 6.924807 5.236854 7.774014 6.310345 7.511370 39 H 8.794851 7.002198 9.678306 8.076353 9.363721 40 H 11.139572 10.224102 12.374189 11.553790 12.569789 41 H 11.209331 9.477714 12.141189 10.556069 11.849056 42 H 9.172695 8.486601 10.285225 9.676507 10.519705 43 H 2.924133 4.318464 4.259326 5.319251 5.300015 44 H 9.621277 8.125416 10.326203 8.942971 10.019239 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314833 3.267286 0.000000 34 H 9.949048 2.606442 1.780764 0.000000 35 H 8.242577 3.058884 4.237511 4.730083 0.000000 36 H 9.976745 2.501386 4.709212 4.529979 1.776824 37 H 9.043408 2.479272 4.850788 4.872645 1.774744 38 H 8.676832 4.031684 2.579980 3.457964 3.467097 39 H 10.511521 4.295905 4.523060 4.587537 3.519200 40 H 13.926506 4.492672 6.144099 4.649952 6.461722 41 H 12.992847 5.783566 6.598873 6.127106 5.550951 42 H 11.790246 4.886885 3.595783 2.547122 6.814298 43 H 6.634984 5.148144 4.651365 5.356387 5.914030 44 H 10.994408 6.956061 4.761086 5.185180 7.101981 45 H 4.581163 6.839932 5.913879 7.067261 6.678359 46 H 4.599323 5.561078 4.423945 5.957763 3.807851 47 H 2.672071 8.952575 7.694205 9.104375 8.170290 48 H 2.674057 8.040054 6.640253 8.296580 6.069055 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972026 4.807056 0.000000 39 H 3.126645 4.676652 2.427350 0.000000 40 H 4.968843 6.162087 6.053187 4.949699 0.000000 41 H 4.497191 6.266457 4.782466 2.502807 4.297323 42 H 6.391036 7.161952 4.508365 5.347415 4.613609 43 H 6.816734 5.600446 6.645085 8.327419 9.339347 44 H 7.239611 8.323978 3.672050 4.670919 7.088272 45 H 7.989380 6.720061 7.451824 9.301086 11.178752 46 H 5.514473 4.932025 4.326694 5.982561 9.464893 47 H 9.719780 8.518041 8.804424 10.736535 13.278701 48 H 7.830886 7.208566 6.397915 8.050639 11.895022 41 42 43 44 45 41 H 0.000000 42 H 6.216494 0.000000 43 H 10.468841 7.588578 0.000000 44 H 5.794844 4.163030 9.281446 0.000000 45 H 11.648713 9.217474 2.264312 10.098751 0.000000 46 H 8.457021 7.930415 4.785617 7.373263 4.294283 47 H 13.193139 11.100755 4.711443 11.255800 2.455790 48 H 10.499114 10.081446 6.340753 8.908927 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757866 0.0627448 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6985294573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000001391 -0.000000737 2 9 0.000000183 -0.000001198 -0.000000208 3 9 -0.000000036 0.000000366 -0.000000176 4 8 0.000000006 0.000000689 0.000000413 5 7 0.000000239 -0.000000253 0.000001135 6 7 -0.000000156 -0.000000150 -0.000000473 7 7 -0.000000565 -0.000000089 0.000001627 8 7 -0.000000477 -0.000000803 0.000002178 9 7 -0.000000217 0.000001373 0.000000114 10 6 -0.000000120 0.000000090 -0.000000130 11 6 0.000000238 -0.000000409 -0.000000838 12 6 0.000000051 -0.000000738 0.000000625 13 6 0.000000050 0.000000021 0.000000230 14 6 -0.000000014 0.000000597 -0.000001152 15 6 0.000000147 -0.000000236 -0.000001026 16 6 0.000000262 -0.000000379 -0.000000455 17 6 -0.000000164 0.000000757 0.000000019 18 6 0.000000410 -0.000000391 -0.000000519 19 6 -0.000000163 -0.000000449 -0.000000382 20 6 0.000000041 0.000000896 0.000000011 21 6 -0.000000247 -0.000000770 0.000001641 22 6 0.000000067 -0.000001118 -0.000000953 23 6 -0.000000040 0.000000202 0.000000179 24 6 -0.000000052 -0.000000084 -0.000000527 25 6 0.000000327 0.000000116 0.000002379 26 6 0.000000008 -0.000000354 -0.000000612 27 6 0.000000017 0.000000594 -0.000000142 28 6 0.000000085 0.000000033 -0.000000618 29 6 -0.000000133 0.000001054 -0.000000124 30 6 -0.000000119 0.000000647 -0.000000046 31 6 0.000000017 0.000001100 -0.000000138 32 1 0.000000144 -0.000000669 -0.000000926 33 1 0.000000026 -0.000000694 0.000000577 34 1 0.000000097 -0.000001095 0.000000427 35 1 0.000000020 0.000000882 -0.000001104 36 1 0.000000064 0.000000614 -0.000001320 37 1 0.000000186 0.000000266 -0.000001852 38 1 -0.000000227 0.000000617 0.000000747 39 1 -0.000000203 0.000001211 0.000000224 40 1 0.000000167 -0.000000862 -0.000000335 41 1 -0.000000154 0.000001385 0.000000203 42 1 0.000000012 -0.000001511 0.000001561 43 1 0.000000236 -0.000001618 -0.000000859 44 1 -0.000000394 0.000000469 0.000002696 45 1 0.000000217 -0.000000943 -0.000000746 46 1 -0.000000091 0.000000938 -0.000000199 47 1 0.000000079 -0.000000300 -0.000000493 48 1 -0.000000166 0.000001587 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002696 RMS 0.000000737 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 0.000000059 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 4.55D-12 DEPred=-3.04D-11 R=-1.50D-01 Trust test=-1.50D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.37285231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51717 0.48283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 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D96 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D101 -3.13594 -0.00000 -0.00000 0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 0.00000 -0.00000 0.01397 D103 0.00488 -0.00000 -0.00000 0.00000 -0.00000 0.00488 D104 -3.12839 0.00000 -0.00000 0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 -0.00000 0.00000 3.13958 D109 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 -0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.255731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721250 2.571822 2 9 0 -3.563304 -1.081507 1.750258 3 9 0 -7.003147 -1.086613 -1.416458 4 8 0 -0.861109 0.263012 -1.266419 5 7 0 -2.108791 2.032588 0.713268 6 7 0 1.543380 -1.030782 0.240099 7 7 0 -1.804677 2.730435 -0.400531 8 7 0 -3.487969 3.731865 0.714499 9 7 0 8.626443 0.976611 -1.667281 10 6 0 -1.548772 -0.219160 -0.143083 11 6 0 -0.888389 -1.573941 0.260459 12 6 0 -1.411876 0.799742 1.011142 13 6 0 -3.027571 -0.455755 -0.472382 14 6 0 -0.801920 -2.522864 -0.935998 15 6 0 0.473208 -1.397043 0.874663 16 6 0 -3.961895 -0.872440 0.475507 17 6 0 -3.506024 -0.265231 -1.770078 18 6 0 2.642917 -0.977244 1.065332 19 6 0 -5.298926 -1.091089 0.190668 20 6 0 -4.839358 -0.472339 -2.107389 21 6 0 -3.115107 2.640404 1.360351 22 6 0 2.394473 -1.319063 2.371414 23 6 0 -5.715842 -0.882088 -1.115285 24 6 0 3.936045 -0.568144 0.499411 25 6 0 -2.661446 3.737621 -0.355481 26 6 0 5.118845 -0.609061 1.251256 27 6 0 3.995105 -0.122709 -0.828449 28 6 0 6.325095 -0.212478 0.699460 29 6 0 5.196984 0.275498 -1.390844 30 6 0 6.371536 0.234049 -0.628600 31 6 0 7.614823 0.643486 -1.202016 32 1 0 -1.536542 -2.017189 1.023378 33 1 0 -0.351219 1.024852 1.150455 34 1 0 -1.821701 0.405575 1.941214 35 1 0 -0.139623 -2.106766 -1.696432 36 1 0 -1.790438 -2.680090 -1.375168 37 1 0 -0.406719 -3.491408 -0.618870 38 1 0 -1.041923 1.220489 -1.327637 39 1 0 -2.795740 0.047126 -2.527376 40 1 0 -5.987951 -1.412736 0.962339 41 1 0 -5.199577 -0.321586 -3.118696 42 1 0 -3.531531 2.262180 2.283742 43 1 0 3.077078 -1.351391 3.208470 44 1 0 -2.680760 4.500104 -1.121945 45 1 0 5.103978 -0.961193 2.277600 46 1 0 3.079656 -0.093560 -1.408889 47 1 0 7.235631 -0.248699 1.288001 48 1 0 5.233716 0.620597 -2.418728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608802 4.267310 6.290360 0.000000 5 N 5.067106 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325540 8.705770 3.118504 4.790248 7 N 5.927955 4.716944 6.528863 2.779974 1.349082 8 N 7.147255 4.924127 6.333655 4.780939 2.188533 9 N 9.349039 12.825964 15.767177 9.522791 11.046599 10 C 3.857078 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665050 2.951953 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915701 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244772 9.960813 4.387881 5.635758 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947525 3.769022 6.059553 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131823 5.853410 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620263 11.117792 5.178964 6.584041 25 C 7.067916 5.335867 6.576418 4.017951 2.086813 26 C 4.704571 8.709301 12.421250 6.546682 7.714043 27 C 4.969549 8.043543 11.056058 4.891157 6.654303 28 C 6.078417 9.981975 13.523434 7.465407 8.727597 29 C 6.287438 9.404820 12.275960 6.059383 7.803141 30 C 6.763993 10.300034 13.462801 7.260771 8.772189 31 C 8.189153 11.689399 14.721558 8.484712 10.007327 32 H 2.771179 2.347685 6.058262 3.301317 4.101747 33 H 3.279886 3.887673 7.436092 2.584892 2.072613 34 H 3.390625 2.298055 6.352005 3.351413 2.058505 35 H 4.375478 4.965121 6.944571 2.514219 5.178661 36 H 4.786861 3.932787 5.450982 3.088256 5.164518 37 H 3.825539 4.624329 7.066261 3.836855 5.931793 38 H 5.200374 4.596736 6.392714 0.976322 2.441926 39 H 6.453552 4.490113 4.496863 2.319356 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457017 42 H 5.849642 3.386127 6.079311 4.871496 2.131499 43 H 2.447902 6.803962 11.093737 6.175779 6.676120 44 H 8.004254 6.338991 7.069737 4.613561 3.127905 45 H 4.436945 8.684144 12.658763 7.045638 7.964540 46 H 4.894649 7.421938 10.131590 3.959428 5.995335 47 H 6.780631 10.840861 14.517541 8.505535 9.636017 48 H 7.110597 9.882569 12.395964 6.213097 8.106512 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944231 2.253803 0.000000 9 N 7.605097 10.653113 12.650031 0.000000 10 C 3.219777 2.971847 4.484031 10.357994 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560739 2.423776 3.604928 10.391010 1.545683 13 C 4.661747 3.413566 4.376850 11.802352 1.533383 14 C 3.018269 5.374886 7.004330 10.083409 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512581 4.289725 4.634798 12.902589 2.575382 17 C 5.488476 3.707324 4.706403 12.196290 2.545599 18 C 1.375811 5.973000 7.738641 6.862019 4.427778 19 C 6.842751 5.211846 5.178306 14.200115 3.864622 20 C 6.823628 4.730794 5.240671 13.550680 3.840644 21 C 6.036064 2.196824 1.321908 12.239230 3.590379 22 C 2.313000 6.458713 7.928453 7.772942 4.804338 23 C 7.386169 5.372002 5.440597 14.472754 4.330026 24 C 2.450739 6.681797 8.582094 5.392648 5.533336 25 C 6.385370 1.323068 1.352047 11.694462 4.115735 26 C 3.739550 7.862301 9.654481 4.830679 6.822999 27 C 2.824420 6.477732 8.557735 4.833367 5.586914 28 C 4.872928 8.715728 10.576119 3.508789 7.918820 29 C 4.208938 7.485365 9.581615 3.511291 6.877995 30 C 5.066115 8.551866 10.547439 2.591305 7.948107 31 C 6.461059 9.681152 11.682599 1.162248 9.264824 32 H 3.327528 4.963803 6.079071 10.931090 2.143289 33 H 2.940048 2.725272 4.166195 9.409590 2.157531 34 H 4.034933 3.299853 3.917332 11.068470 2.192961 35 H 2.782156 5.277336 7.149379 9.292576 2.821640 36 H 4.055077 5.497627 6.954243 11.043922 2.762718 37 H 3.255057 6.380696 7.965403 10.132146 3.498323 38 H 3.769590 1.929055 4.057151 9.677404 1.932008 39 H 5.258210 3.564523 4.956434 11.492170 2.703829 40 H 7.575518 6.043431 5.725230 15.040093 4.727884 41 H 7.566501 5.313059 5.835534 13.962476 4.710960 42 H 6.385514 3.225927 2.150441 12.848331 3.997232 43 H 3.356522 7.315580 8.669442 7.745192 5.823516 44 H 7.091489 2.102306 2.148093 11.856021 4.950860 45 H 4.102939 8.278285 9.914113 5.632489 7.118244 46 H 2.440838 5.731356 7.891537 5.654987 4.800040 47 H 5.840503 9.667138 11.452921 3.488472 8.900259 48 H 4.838904 7.619942 9.775731 3.493138 7.203187 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640715 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437438 4.399724 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162067 21 C 4.891701 2.531991 3.598996 6.106012 5.423364 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543758 7.031996 5.322560 3.580381 25 C 5.633455 3.472783 4.210952 6.556563 6.140366 26 C 6.164376 6.685260 8.328177 6.595618 4.727016 27 C 5.209636 5.785366 7.039580 5.365050 4.114399 28 C 7.353955 7.809127 9.428933 7.668569 5.973146 29 C 6.571072 7.051341 8.307925 6.635101 5.499452 30 C 7.534306 7.974351 9.425680 7.691133 6.301630 31 C 8.908447 9.295364 10.723864 8.996561 7.712264 32 H 1.094813 2.819714 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735700 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633026 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078947 2.872485 3.903507 6.380764 5.604761 43 H 4.946233 5.441170 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010264 7.272324 6.979277 45 H 6.352384 6.867399 8.598835 6.902584 4.858213 46 H 4.552321 5.179614 6.189221 4.603452 3.702330 47 H 8.295289 8.715232 10.415141 8.644087 6.871675 48 H 7.033791 7.480642 8.555447 6.964822 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720225 4.288953 6.806559 4.478981 4.968645 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903837 7.786317 1.469629 9.254917 9.154905 25 C 4.861520 4.328651 7.237744 5.529107 5.053339 26 C 9.117620 9.145220 2.510049 10.482707 10.510232 27 C 8.097917 7.561344 2.478921 9.399754 8.933401 28 C 10.310571 10.136681 3.778513 11.668277 11.514813 29 C 9.417329 8.728033 3.758380 10.702003 10.089640 30 C 10.450989 9.955825 4.270742 11.773991 11.330045 31 C 11.795445 11.172363 5.699779 13.103940 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602844 5.466096 5.744433 34 H 2.891721 4.130449 4.755225 4.170793 5.125248 35 H 4.566251 3.837881 4.079913 5.586695 4.992769 36 H 3.377547 2.988433 5.339510 4.157674 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565856 38 H 4.019691 2.911170 4.912675 5.076487 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644279 4.777229 7.078290 4.330019 5.335732 43 H 7.566084 8.324837 2.218450 8.906870 9.576066 44 H 5.749555 4.879503 7.945253 6.311829 5.509613 45 H 9.243672 9.539403 2.743478 10.610965 10.878282 46 H 7.330828 6.597811 2.663345 8.588031 7.958778 47 H 11.244279 11.168495 4.655468 12.610666 12.545280 48 H 9.755257 8.808434 4.626447 10.985235 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029965 8.838848 0.000000 24 C 7.794533 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590022 7.924478 0.000000 26 C 8.852620 3.030026 11.093489 1.402127 9.055837 27 C 7.936041 3.772587 9.744816 1.401826 7.709444 28 C 9.883983 4.412454 12.195321 2.423649 9.872898 29 C 9.069328 4.954925 10.977509 2.423791 8.649462 30 C 9.987135 5.218168 12.148552 2.801346 9.692491 31 C 11.210923 6.623674 13.417955 4.230403 10.765315 32 H 4.929360 4.213960 4.829998 5.685374 6.023662 33 H 3.208292 3.810972 6.127738 4.619754 3.868347 34 H 2.646651 4.575540 5.115134 6.014862 4.133100 35 H 6.382245 4.856901 5.738623 4.878540 6.504967 36 H 6.127436 5.779512 4.325407 6.384902 6.556328 37 H 6.989406 4.637624 5.936478 5.353095 7.577072 38 H 3.679610 5.651648 5.129468 5.596203 3.147045 39 H 4.684176 7.266562 3.374083 7.406547 4.284264 40 H 4.983933 8.500547 2.161516 9.970624 6.271241 41 H 5.760231 9.423686 2.143443 9.829094 5.527623 42 H 1.081255 6.924631 5.119670 8.182864 3.146343 43 H 7.595598 1.080581 9.809717 2.947931 8.457568 44 H 3.131922 8.474919 6.178977 8.491057 1.081304 45 H 9.020321 2.734646 11.339596 2.163448 9.450597 46 H 7.315623 4.032620 8.835653 2.144818 6.981968 47 H 10.746624 5.075064 13.187783 3.407519 10.795552 48 H 9.384237 5.896529 11.128785 3.407726 8.735355 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133305 8.072623 7.511674 8.386584 33 H 5.709766 4.911567 6.804965 6.148356 6.998988 34 H 7.048170 6.464159 8.264032 7.770551 8.588509 35 H 6.211559 4.667532 7.149909 5.852173 7.001062 36 H 7.676292 6.349143 8.732415 7.586818 8.698700 37 H 6.506701 5.546901 7.603072 6.796103 7.734589 38 H 6.924811 5.236891 7.774026 6.310385 7.511397 39 H 8.794845 7.002198 9.678300 8.076354 9.363719 40 H 11.139582 10.224114 12.374200 11.553803 12.569801 41 H 11.209324 9.477708 12.141181 10.556062 11.849049 42 H 9.172734 8.486677 10.285278 9.676593 10.519780 43 H 2.924133 4.318466 4.259327 5.319254 5.300017 44 H 9.621303 8.125497 10.326246 8.943067 10.019315 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314889 3.267285 0.000000 34 H 9.949094 2.606438 1.780764 0.000000 35 H 8.242558 3.058884 4.237519 4.730085 0.000000 36 H 9.976727 2.501385 4.709216 4.529977 1.776824 37 H 9.043370 2.479274 4.850793 4.872646 1.774743 38 H 8.676864 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587541 3.519187 40 H 13.926519 4.492676 6.144100 4.649956 6.461709 41 H 12.992839 5.783569 6.598872 6.127111 5.550931 42 H 11.790330 4.886870 3.595790 2.547121 6.814287 43 H 6.634987 5.148145 4.651363 5.356388 5.914035 44 H 10.994496 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913882 7.067265 6.678369 46 H 4.599323 5.561074 4.424024 5.957820 3.807812 47 H 2.672071 8.952575 7.694228 9.104396 8.170289 48 H 2.674057 8.040050 6.640331 8.296640 6.069019 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126647 4.676648 2.427350 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782465 2.502806 4.297323 42 H 6.391014 7.161939 4.508362 5.347402 4.613579 43 H 6.816736 5.600450 6.645073 8.327410 9.339358 44 H 7.239612 8.323978 3.672052 4.670917 7.088260 45 H 7.989387 6.720068 7.451817 9.301078 11.178761 46 H 5.514443 4.931968 4.326747 5.982564 9.464906 47 H 9.719777 8.518030 8.804430 10.736527 13.278711 48 H 7.830855 7.208508 6.397969 8.050642 11.895036 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794838 4.163030 9.281442 0.000000 45 H 11.648706 9.217493 2.264310 10.098753 0.000000 46 H 8.457016 7.930500 4.785619 7.373363 4.294283 47 H 13.193131 11.100802 4.711443 11.255833 2.455789 48 H 10.499108 10.081547 6.340756 8.909049 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979533770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3511. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000001287 -0.000000920 2 9 0.000000147 -0.000001151 -0.000000399 3 9 -0.000000032 0.000000362 -0.000000130 4 8 -0.000000055 0.000000625 0.000000265 5 7 -0.000000003 -0.000000603 0.000001283 6 7 0.000000007 0.000000032 -0.000000617 7 7 -0.000000146 0.000000124 0.000001691 8 7 -0.000000015 -0.000000514 0.000002286 9 7 -0.000000188 0.000001408 0.000000091 10 6 -0.000000034 -0.000000015 -0.000000013 11 6 0.000000090 -0.000000195 -0.000000729 12 6 -0.000000013 -0.000000653 0.000000576 13 6 -0.000000020 0.000000059 0.000000047 14 6 0.000000078 0.000000440 -0.000001250 15 6 0.000000133 -0.000000573 -0.000000765 16 6 0.000000095 -0.000000502 -0.000000120 17 6 -0.000000107 0.000000744 0.000000086 18 6 0.000000135 -0.000000449 -0.000000544 19 6 0.000000114 -0.000000409 -0.000000208 20 6 -0.000000091 0.000000871 0.000000060 21 6 -0.000000154 -0.000000893 0.000001607 22 6 0.000000193 -0.000001226 -0.000000830 23 6 -0.000000040 0.000000270 -0.000000092 24 6 0.000000052 -0.000000052 -0.000000467 25 6 -0.000000449 0.000000031 0.000002218 26 6 0.000000149 -0.000000408 -0.000000566 27 6 -0.000000030 0.000000699 -0.000000309 28 6 0.000000048 -0.000000040 -0.000000420 29 6 -0.000000115 0.000001056 -0.000000125 30 6 -0.000000094 0.000000688 -0.000000168 31 6 -0.000000041 0.000001079 -0.000000087 32 1 0.000000168 -0.000000624 -0.000000964 33 1 0.000000028 -0.000000657 0.000000623 34 1 0.000000087 -0.000001165 0.000000392 35 1 0.000000033 0.000000913 -0.000001105 36 1 0.000000068 0.000000636 -0.000001298 37 1 0.000000159 0.000000311 -0.000001821 38 1 -0.000000179 0.000000651 0.000000767 39 1 -0.000000150 0.000001209 0.000000232 40 1 0.000000127 -0.000000869 -0.000000359 41 1 -0.000000172 0.000001387 0.000000182 42 1 0.000000015 -0.000001463 0.000001501 43 1 0.000000259 -0.000001578 -0.000000870 44 1 -0.000000313 0.000000426 0.000002672 45 1 0.000000185 -0.000000954 -0.000000776 46 1 -0.000000097 0.000000939 -0.000000186 47 1 0.000000085 -0.000000298 -0.000000514 48 1 -0.000000184 0.000001618 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002672 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000025 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= 5.28D-11 DEPred=-2.26D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.48336756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 -0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 -0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 -0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 -0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 -0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 -0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 -0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 1.08934 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0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.954758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721297 2.571813 2 9 0 -3.563296 -1.081491 1.750268 3 9 0 -7.003163 -1.086592 -1.416421 4 8 0 -0.861112 0.262979 -1.266441 5 7 0 -2.108761 2.032585 0.713241 6 7 0 1.543372 -1.030792 0.240099 7 7 0 -1.804650 2.730416 -0.400569 8 7 0 -3.487908 3.731888 0.714476 9 7 0 8.626418 0.976693 -1.667248 10 6 0 -1.548771 -0.219177 -0.143094 11 6 0 -0.888396 -1.573959 0.260455 12 6 0 -1.411858 0.799734 1.011121 13 6 0 -3.027575 -0.455762 -0.472381 14 6 0 -0.801933 -2.522890 -0.935996 15 6 0 0.473202 -1.397067 0.874659 16 6 0 -3.961895 -0.872431 0.475519 17 6 0 -3.506035 -0.265245 -1.770075 18 6 0 2.642909 -0.977262 1.065331 19 6 0 -5.298930 -1.091071 0.190692 20 6 0 -4.839373 -0.472344 -2.107374 21 6 0 -3.115055 2.640426 1.360333 22 6 0 2.394469 -1.319103 2.371409 23 6 0 -5.715854 -0.882076 -1.115260 24 6 0 3.936035 -0.568145 0.499416 25 6 0 -2.661403 3.737617 -0.355518 26 6 0 5.118838 -0.609086 1.251253 27 6 0 3.995087 -0.122666 -0.828431 28 6 0 6.325085 -0.212483 0.699464 29 6 0 5.196962 0.275562 -1.390818 30 6 0 6.371518 0.234089 -0.628582 31 6 0 7.614801 0.643548 -1.201989 32 1 0 -1.536552 -2.017198 1.023376 33 1 0 -0.351197 1.024833 1.150426 34 1 0 -1.821682 0.405578 1.941197 35 1 0 -0.139630 -2.106801 -1.696431 36 1 0 -1.790451 -2.680109 -1.375168 37 1 0 -0.406741 -3.491435 -0.618861 38 1 0 -1.041918 1.220458 -1.327665 39 1 0 -2.795753 0.047100 -2.527380 40 1 0 -5.987952 -1.412705 0.962370 41 1 0 -5.199599 -0.321596 -3.118680 42 1 0 -3.531472 2.262219 2.283735 43 1 0 3.077075 -1.351438 3.208463 44 1 0 -2.680714 4.500092 -1.121989 45 1 0 5.103977 -0.961254 2.277585 46 1 0 3.079634 -0.093500 -1.408865 47 1 0 7.235625 -0.248722 1.287999 48 1 0 5.233689 0.620695 -2.418691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735250 4.675535 0.000000 4 O 4.608818 4.267310 6.290360 0.000000 5 N 5.067126 3.590066 6.182225 2.933815 0.000000 6 N 2.560281 5.325527 8.705770 3.118501 4.790221 7 N 5.927978 4.716946 6.528862 2.779972 1.349082 8 N 7.147273 4.924142 6.333679 4.780943 2.188533 9 N 9.349038 12.825937 15.767176 9.522776 11.046524 10 C 3.857089 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101155 6.359230 2.388828 3.834250 12 C 3.665069 2.951954 6.380743 2.403896 1.447180 13 C 5.008230 2.370380 4.134545 2.416750 2.905476 14 C 3.915691 4.113244 6.383495 2.806023 5.017981 15 C 1.748711 4.142414 7.825693 3.020010 4.295940 16 C 5.219829 1.351877 3.588121 3.733422 3.453946 17 C 6.246788 3.614188 3.609651 2.743772 3.660499 18 C 2.536636 6.244757 9.960811 4.387884 5.635736 19 C 6.524273 2.333408 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132121 4.656907 21 C 5.947542 3.769037 6.059572 4.199102 1.341949 22 C 1.711967 5.994768 10.134949 5.131836 5.853410 23 C 7.483949 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620244 11.117790 5.178961 6.584001 25 C 7.067938 5.335874 6.576427 4.017952 2.086814 26 C 4.704571 8.709285 12.421248 6.546685 7.714018 27 C 4.969549 8.043519 11.056056 4.891139 6.654233 28 C 6.078417 9.981956 13.523432 7.465405 8.727558 29 C 6.287438 9.404794 12.275959 6.059364 7.803062 30 C 6.763992 10.300010 13.462800 7.260760 8.772126 31 C 8.189152 11.689373 14.721557 8.484697 10.007256 32 H 2.771176 2.347682 6.058257 3.301317 4.101750 33 H 3.279909 3.887672 7.436092 2.584895 2.072613 34 H 3.390641 2.298054 6.352001 3.351413 2.058506 35 H 4.375468 4.965127 6.944589 2.514217 5.178660 36 H 4.786853 3.932800 5.450996 3.088246 5.164520 37 H 3.825521 4.624332 7.066268 3.836853 5.931793 38 H 5.200394 4.596737 6.392714 0.976322 2.441925 39 H 6.453560 4.490113 4.496863 2.319355 3.862090 40 H 6.927113 2.570884 2.606847 5.836095 5.194248 41 H 8.345642 5.192454 2.595332 4.753418 5.457019 42 H 5.849655 3.386148 6.079337 4.871502 2.131499 43 H 2.447903 6.803950 11.093732 6.175793 6.676125 44 H 8.004276 6.338997 7.069745 4.613561 3.127905 45 H 4.436944 8.684132 12.658761 7.045648 7.964536 46 H 4.894648 7.421912 10.131589 3.959399 5.995249 47 H 6.780631 10.840844 14.517540 8.505536 9.635987 48 H 7.110596 9.882540 12.395964 6.213070 8.106417 6 7 8 9 10 6 N 0.000000 7 N 5.076060 0.000000 8 N 6.944201 2.253803 0.000000 9 N 7.605098 10.653037 12.649925 0.000000 10 C 3.219767 2.971845 4.484037 10.357973 0.000000 11 C 2.491774 4.450182 5.925843 10.037607 1.560251 12 C 3.560713 2.423776 3.604929 10.390955 1.545683 13 C 4.661742 3.413566 4.376865 11.802338 1.533383 14 C 3.018279 5.374881 7.004339 10.083432 2.548245 15 C 1.296954 4.883742 6.482456 8.864026 2.551788 16 C 5.512573 4.289725 4.634816 12.902571 2.575382 17 C 5.488476 3.707323 4.706420 12.196286 2.545599 18 C 1.375811 5.972983 7.738612 6.862019 4.427772 19 C 6.842745 5.211846 5.178328 14.200102 3.864622 20 C 6.823630 4.730792 5.240692 13.550680 3.840645 21 C 6.036034 2.196824 1.321908 12.239136 3.590386 22 C 2.313000 6.458720 7.928448 7.772941 4.804342 23 C 7.386167 5.372001 5.440619 14.472749 4.330026 24 C 2.450739 6.681762 8.582043 5.392648 5.533325 25 C 6.385343 1.323068 1.352047 11.694367 4.115737 26 C 3.739549 7.862282 9.654443 4.830679 6.822994 27 C 2.824421 6.477661 8.557649 4.833366 5.586891 28 C 4.872928 8.715694 10.576063 3.508789 7.918810 29 C 4.208939 7.485284 9.581515 3.511291 6.877971 30 C 5.066115 8.551805 10.547354 2.591305 7.948089 31 C 6.461059 9.681082 11.682501 1.162248 9.264804 32 H 3.327529 4.963803 6.079079 10.931093 2.143289 33 H 2.940013 2.725275 4.166192 9.409526 2.157530 34 H 4.034907 3.299853 3.917332 11.068416 2.192960 35 H 2.782164 5.277331 7.149387 9.292598 2.821641 36 H 4.055085 5.497620 6.954256 11.043943 2.762717 37 H 3.255076 6.380693 7.965411 10.132189 3.498323 38 H 3.769580 1.929052 4.057152 9.677368 1.932008 39 H 5.258212 3.564520 4.956448 11.492170 2.703828 40 H 7.575511 6.043432 5.725252 15.040077 4.727885 41 H 7.566505 5.313057 5.835554 13.962483 4.710960 42 H 6.385484 3.225927 2.150441 12.848234 3.997240 43 H 3.356523 7.315592 8.669439 7.745189 5.823521 44 H 7.091464 2.102305 2.148093 11.855921 4.950861 45 H 4.102937 8.278289 9.914100 5.632489 7.118245 46 H 2.440840 5.731265 7.891437 5.654987 4.800010 47 H 5.840502 9.667114 11.452875 3.488471 8.900253 48 H 4.838906 7.619840 9.775608 3.493138 7.203158 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072693 0.000000 15 C 1.504156 2.897931 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834286 4.483820 17 C 3.561997 3.640715 1.396149 3.620058 4.910190 18 C 3.670693 4.427391 5.898382 4.273314 2.218158 19 C 4.437438 4.399724 2.449967 4.852063 5.820563 20 C 4.736073 4.805315 2.440510 4.677370 6.162068 21 C 4.891706 2.531991 3.599010 6.106021 5.423359 22 C 3.911302 4.563768 6.183126 4.754473 2.436720 23 C 5.067114 5.086685 2.796763 5.183727 6.521457 24 C 4.933954 5.543725 7.031989 5.322572 3.580382 25 C 5.633456 3.472784 4.210958 6.556564 6.140364 26 C 6.164376 6.685240 8.328173 6.595622 4.727016 27 C 5.209638 5.785311 7.039567 5.365076 4.114400 28 C 7.353955 7.809097 9.428926 7.668578 5.973146 29 C 6.571074 7.051281 8.307910 6.635129 5.499453 30 C 7.534307 7.974303 9.425669 7.691153 6.301630 31 C 8.908448 9.295312 10.723851 8.996582 7.712264 32 H 1.094813 2.819717 2.626504 2.152796 2.108504 33 H 2.798991 1.093196 3.462464 4.140369 2.573185 34 H 2.759436 1.090117 2.832215 4.230137 3.107012 35 H 2.161937 4.171013 3.544638 1.090888 2.736748 36 H 2.170837 4.236392 2.700596 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771425 3.741291 39 H 3.746715 3.873321 2.128294 3.621142 4.934122 40 H 5.150161 5.083099 3.426089 5.633037 6.461768 41 H 5.619024 5.714859 3.426162 5.380452 7.020261 42 H 5.078954 2.872485 3.903525 6.380777 5.604755 43 H 4.946233 5.441173 7.184538 5.796166 3.496981 44 H 6.482103 4.455649 5.010269 7.272323 6.979275 45 H 6.352382 6.867395 8.598835 6.902578 4.858211 46 H 4.552324 5.179546 6.189203 4.603488 3.702332 47 H 8.295288 8.715209 10.415136 8.644092 6.871674 48 H 7.033794 7.480572 8.555429 6.964857 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631916 6.808525 0.000000 19 C 1.384410 2.782277 7.990667 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720242 4.288967 6.806530 4.478999 4.968662 22 C 6.648103 7.285496 1.372740 7.999744 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903825 7.786318 1.469629 9.254909 9.154907 25 C 4.861528 4.328658 7.237722 5.529116 5.053348 26 C 9.117611 9.145222 2.510049 10.482700 10.510235 27 C 8.097901 7.561340 2.478922 9.399743 8.933401 28 C 10.310560 10.136683 3.778513 11.668268 11.514816 29 C 9.417312 8.728028 3.758380 10.701991 10.089640 30 C 10.450974 9.955822 4.270742 11.773980 11.330046 31 C 11.795428 11.172360 5.699778 13.103927 12.536801 32 H 2.737322 3.840778 4.307101 3.963151 4.805913 33 H 4.134277 4.488500 3.602818 5.466095 5.744434 34 H 2.891718 4.130447 4.755204 4.170789 5.125245 35 H 4.566262 3.837895 4.079916 5.586709 4.992786 36 H 3.377560 2.988436 5.339514 4.157690 3.834877 37 H 4.549282 4.619439 4.296271 5.509141 5.565861 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598177 3.866424 2.150025 40 H 2.152632 3.865596 8.642452 1.083369 3.409815 41 H 3.841041 2.165656 8.912955 3.399102 1.084079 42 H 3.644303 4.777247 7.078257 4.330045 5.335754 43 H 7.566077 8.324842 2.218450 8.906862 9.576068 44 H 5.749562 4.879509 7.945234 6.311837 5.509620 45 H 9.243666 9.539407 2.743478 10.610959 10.878286 46 H 7.330810 6.597804 2.663345 8.588019 7.958776 47 H 11.244269 11.168498 4.655468 12.610658 12.545283 48 H 9.755237 8.808426 4.626447 10.985221 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029984 8.838845 0.000000 24 C 7.794484 2.538645 9.791051 0.000000 25 C 2.086570 7.652998 5.590031 7.924436 0.000000 26 C 8.852583 3.030027 11.093487 1.402127 9.055810 27 C 7.935961 3.772587 9.744811 1.401826 7.709363 28 C 9.883930 4.412454 12.195318 2.423649 9.872853 29 C 9.069236 4.954924 10.977505 2.423791 8.649368 30 C 9.987057 5.218167 12.148549 2.801345 9.692416 31 C 11.210835 6.623672 13.417951 4.230402 10.765228 32 H 4.929369 4.213959 4.829993 5.685375 6.023665 33 H 3.208288 3.810973 6.127738 4.619713 3.868348 34 H 2.646651 4.575536 5.115131 6.014829 4.133100 35 H 6.382251 4.856896 5.738640 4.878550 6.504968 36 H 6.127450 5.779510 4.325420 6.384912 6.556329 37 H 6.989413 4.637620 5.936484 5.353118 7.577074 38 H 3.679612 5.651661 5.129468 5.596190 3.147045 39 H 4.684187 7.266571 3.374083 7.406551 4.284268 40 H 4.983952 8.500537 2.161516 9.970613 6.271250 41 H 5.760247 9.423691 2.143443 9.829100 5.527631 42 H 1.081255 6.924618 5.119696 8.182812 3.146343 43 H 7.595593 1.080581 9.809713 2.947931 8.457575 44 H 3.131922 8.474924 6.178985 8.491016 1.081304 45 H 9.020307 2.734647 11.339595 2.163448 9.450595 46 H 7.315530 4.032619 8.835648 2.144818 6.981869 47 H 10.746580 5.075064 13.187782 3.407519 10.795518 48 H 9.384128 5.896527 11.128780 3.407726 8.735236 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133308 8.072623 7.511677 8.386586 33 H 5.709741 4.911498 6.804929 6.148284 6.998931 34 H 7.048148 6.464107 8.264001 7.770495 8.588463 35 H 6.211560 4.667558 7.149916 5.852202 7.001079 36 H 7.676295 6.349165 8.732423 7.586842 8.698717 37 H 6.506712 5.546947 7.603091 6.796152 7.734625 38 H 6.924808 5.236854 7.774015 6.310344 7.511370 39 H 8.794851 7.002197 9.678306 8.076352 9.363721 40 H 11.139571 10.224101 12.374188 11.553789 12.569787 41 H 11.209331 9.477714 12.141189 10.556068 11.849055 42 H 9.172692 8.486597 10.285221 9.676503 10.519700 43 H 2.924133 4.318465 4.259327 5.319252 5.300015 44 H 9.621278 8.125416 10.326203 8.942969 10.019238 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314828 3.267287 0.000000 34 H 9.949043 2.606442 1.780764 0.000000 35 H 8.242578 3.058884 4.237510 4.730083 0.000000 36 H 9.976746 2.501386 4.709212 4.529980 1.776824 37 H 9.043410 2.479272 4.850788 4.872645 1.774744 38 H 8.676832 4.031684 2.579980 3.457965 3.467098 39 H 10.511520 4.295904 4.523061 4.587538 3.519199 40 H 13.926504 4.492672 6.144100 4.649953 6.461723 41 H 12.992846 5.783564 6.598873 6.127109 5.550949 42 H 11.790240 4.886883 3.595783 2.547122 6.814297 43 H 6.634984 5.148144 4.651368 5.356387 5.914029 44 H 10.994406 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839933 5.913878 7.067258 6.678360 46 H 4.599323 5.561078 4.423939 5.957759 3.807852 47 H 2.672070 8.952576 7.694201 9.104371 8.170291 48 H 2.674057 8.040054 6.640247 8.296575 6.069057 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972025 4.807056 0.000000 39 H 3.126643 4.676650 2.427349 0.000000 40 H 4.968844 6.162088 6.053186 4.949699 0.000000 41 H 4.497189 6.266455 4.782465 2.502807 4.297323 42 H 6.391035 7.161951 4.508364 5.347416 4.613607 43 H 6.816733 5.600444 6.645089 8.327420 9.339347 44 H 7.239610 8.323977 3.672051 4.670921 7.088268 45 H 7.989381 6.720062 7.451826 9.301086 11.178752 46 H 5.514473 4.932027 4.326693 5.982560 9.464892 47 H 9.719781 8.518043 8.804425 10.736535 13.278700 48 H 7.830887 7.208568 6.397913 8.050638 11.895020 41 42 43 44 45 41 H 0.000000 42 H 6.216496 0.000000 43 H 10.468841 7.588579 0.000000 44 H 5.794845 4.163030 9.281452 0.000000 45 H 11.648712 9.217472 2.264313 10.098753 0.000000 46 H 8.457020 7.930411 4.785617 7.373262 4.294283 47 H 13.193138 11.100751 4.711444 11.255801 2.455789 48 H 10.499113 10.081441 6.340753 8.908924 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757866 0.0627448 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6986215178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2345 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2890 1267. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000313 -0.000001442 -0.000000758 2 9 0.000000208 -0.000001207 -0.000000089 3 9 -0.000000036 0.000000364 -0.000000171 4 8 -0.000000039 0.000000657 0.000000354 5 7 -0.000000098 -0.000000159 0.000001235 6 7 -0.000000028 -0.000000183 -0.000000514 7 7 -0.000000333 0.000000006 0.000001587 8 7 -0.000000460 -0.000000900 0.000002418 9 7 -0.000000205 0.000001342 0.000000095 10 6 -0.000000108 0.000000027 -0.000000048 11 6 0.000000160 -0.000000336 -0.000000875 12 6 0.000000093 -0.000000766 0.000000612 13 6 0.000000032 0.000000041 0.000000123 14 6 0.000000011 0.000000582 -0.000001189 15 6 0.000000147 -0.000000214 -0.000000937 16 6 0.000000196 -0.000000364 -0.000000621 17 6 -0.000000094 0.000000759 0.000000127 18 6 0.000000373 -0.000000367 -0.000000610 19 6 -0.000000193 -0.000000448 -0.000000414 20 6 -0.000000001 0.000000883 0.000000042 21 6 -0.000000175 -0.000000850 0.000001703 22 6 0.000000069 -0.000001099 -0.000000895 23 6 0.000000014 0.000000204 0.000000230 24 6 -0.000000008 -0.000000070 -0.000000548 25 6 0.000000289 0.000000014 0.000002206 26 6 -0.000000065 -0.000000358 -0.000000636 27 6 -0.000000030 0.000000578 -0.000000082 28 6 0.000000061 0.000000013 -0.000000532 29 6 -0.000000172 0.000001038 -0.000000130 30 6 -0.000000101 0.000000654 -0.000000098 31 6 0.000000048 0.000001154 -0.000000137 32 1 0.000000166 -0.000000686 -0.000000914 33 1 0.000000000 -0.000000672 0.000000595 34 1 0.000000097 -0.000001094 0.000000396 35 1 0.000000003 0.000000878 -0.000001079 36 1 0.000000076 0.000000618 -0.000001310 37 1 0.000000184 0.000000267 -0.000001848 38 1 -0.000000188 0.000000657 0.000000741 39 1 -0.000000204 0.000001208 0.000000232 40 1 0.000000187 -0.000000863 -0.000000346 41 1 -0.000000165 0.000001391 0.000000182 42 1 0.000000027 -0.000001450 0.000001458 43 1 0.000000252 -0.000001600 -0.000000857 44 1 -0.000000390 0.000000516 0.000002644 45 1 0.000000214 -0.000000945 -0.000000741 46 1 -0.000000068 0.000000936 -0.000000196 47 1 0.000000103 -0.000000298 -0.000000485 48 1 -0.000000164 0.000001587 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000000735 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 0.000000061 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -3.41D-11 DEPred=-7.95D-12 R= 4.29D+00 Trust test= 4.29D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.28578133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-4.316366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742534 -1.721188 2.571834 2 9 0 -3.563315 -1.081521 1.750245 3 9 0 -7.003125 -1.086642 -1.416507 4 8 0 -0.861104 0.263058 -1.266391 5 7 0 -2.108832 2.032593 0.713305 6 7 0 1.543392 -1.030767 0.240100 7 7 0 -1.804716 2.730461 -0.400479 8 7 0 -3.488055 3.731833 0.714532 9 7 0 8.626477 0.976501 -1.667325 10 6 0 -1.548774 -0.219136 -0.143068 11 6 0 -0.888379 -1.573916 0.260463 12 6 0 -1.411899 0.799754 1.011170 13 6 0 -3.027567 -0.455743 -0.472384 14 6 0 -0.801903 -2.522828 -0.936001 15 6 0 0.473216 -1.397011 0.874668 16 6 0 -3.961895 -0.872448 0.475491 17 6 0 -3.506009 -0.265213 -1.770083 18 6 0 2.642928 -0.977219 1.065334 19 6 0 -5.298921 -1.091112 0.190637 20 6 0 -4.839336 -0.472335 -2.107409 21 6 0 -3.115177 2.640372 1.360377 22 6 0 2.394479 -1.319013 2.371422 23 6 0 -5.715826 -0.882104 -1.115318 24 6 0 3.936060 -0.568144 0.499406 25 6 0 -2.661511 3.737625 -0.355432 26 6 0 5.118854 -0.609027 1.251260 27 6 0 3.995130 -0.122767 -0.828474 28 6 0 6.325109 -0.212473 0.699455 29 6 0 5.197013 0.275412 -1.390879 30 6 0 6.371560 0.233994 -0.628625 31 6 0 7.614853 0.643401 -1.202051 32 1 0 -1.536528 -2.017174 1.023379 33 1 0 -0.351246 1.024879 1.150489 34 1 0 -1.821722 0.405572 1.941236 35 1 0 -0.139614 -2.106717 -1.696434 36 1 0 -1.790421 -2.680063 -1.375169 37 1 0 -0.406689 -3.491369 -0.618882 38 1 0 -1.041933 1.220532 -1.327602 39 1 0 -2.795721 0.047159 -2.527372 40 1 0 -5.987949 -1.412773 0.962299 41 1 0 -5.199547 -0.321577 -3.118719 42 1 0 -3.531608 2.262124 2.283755 43 1 0 3.077082 -1.351333 3.208479 44 1 0 -2.680830 4.500119 -1.121884 45 1 0 5.103980 -0.961111 2.277621 46 1 0 3.079685 -0.093643 -1.408922 47 1 0 7.235641 -0.248669 1.288004 48 1 0 5.233754 0.620464 -2.418778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429957 0.000000 3 F 8.735259 4.675536 0.000000 4 O 4.608781 4.267309 6.290361 0.000000 5 N 5.067079 3.590052 6.182219 2.933816 0.000000 6 N 2.560281 5.325558 8.705769 3.118509 4.790285 7 N 5.927926 4.716937 6.528863 2.779979 1.349082 8 N 7.147230 4.924098 6.333620 4.780934 2.188533 9 N 9.349041 12.826000 15.767179 9.522813 11.046701 10 C 3.857064 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101158 6.359228 2.388828 3.834250 12 C 3.665025 2.951951 6.380745 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905468 14 C 3.915715 4.113232 6.383468 2.806033 5.017981 15 C 1.748713 4.142433 7.825694 3.019995 4.295950 16 C 5.219835 1.351878 3.588121 3.733421 3.453934 17 C 6.246777 3.614188 3.609651 2.743774 3.660496 18 C 2.536637 6.244792 9.960815 4.387877 5.635788 19 C 6.524284 2.333409 2.342486 4.863221 4.495262 20 C 7.390009 4.108629 2.353020 4.132123 4.656902 21 C 5.947502 3.768994 6.059526 4.199092 1.341949 22 C 1.711967 5.994795 10.134957 5.131808 5.853411 23 C 7.483954 3.589501 1.337793 4.990244 4.984949 24 C 3.977823 7.620288 11.117793 5.178969 6.584095 25 C 7.067889 5.335850 6.576401 4.017951 2.086813 26 C 4.704571 8.709322 12.421251 6.546679 7.714078 27 C 4.969550 8.043575 11.056060 4.891181 6.654398 28 C 6.078418 9.982001 13.523435 7.465410 8.727650 29 C 6.287439 9.404854 12.275961 6.059409 7.803246 30 C 6.763994 10.300066 13.462802 7.260787 8.772274 31 C 8.189155 11.689433 14.721560 8.484731 10.007422 32 H 2.771182 2.347689 6.058268 3.301318 4.101742 33 H 3.279857 3.887675 7.436094 2.584887 2.072613 34 H 3.390601 2.298059 6.352014 3.351413 2.058505 35 H 4.375492 4.965114 6.944544 2.514223 5.178662 36 H 4.786872 3.932773 5.450962 3.088272 5.164517 37 H 3.825562 4.624329 7.066250 3.836859 5.931793 38 H 5.200350 4.596733 6.392712 0.976322 2.441929 39 H 6.453542 4.490114 4.496863 2.319359 3.862091 40 H 6.927130 2.570882 2.606849 5.836095 5.194236 41 H 8.345635 5.192454 2.595331 4.753419 5.457017 42 H 5.849621 3.386090 6.079276 4.871488 2.131499 43 H 2.447901 6.803978 11.093742 6.175761 6.676118 44 H 8.004226 6.338976 7.069719 4.613564 3.127904 45 H 4.436946 8.684160 12.658765 7.045626 7.964546 46 H 4.894650 7.421973 10.131592 3.959466 5.995451 47 H 6.780632 10.840884 14.517542 8.505533 9.636058 48 H 7.110598 9.882608 12.395966 6.213134 8.106641 6 7 8 9 10 6 N 0.000000 7 N 5.076120 0.000000 8 N 6.944271 2.253803 0.000000 9 N 7.605097 10.653218 12.650178 0.000000 10 C 3.219790 2.971849 4.484021 10.358023 0.000000 11 C 2.491773 4.450188 5.925830 10.037604 1.560252 12 C 3.560772 2.423776 3.604928 10.391082 1.545683 13 C 4.661754 3.413566 4.376827 11.802371 1.533382 14 C 3.018256 5.374892 7.004317 10.083378 2.548245 15 C 1.296953 4.883748 6.482465 8.864026 2.551787 16 C 5.512591 4.289720 4.634767 12.902612 2.575381 17 C 5.488475 3.707327 4.706380 12.196296 2.545598 18 C 1.375812 5.973025 7.738681 6.862020 4.427785 19 C 6.842757 5.211843 5.178271 14.200133 3.864622 20 C 6.823625 4.730796 5.240643 13.550680 3.840644 21 C 6.036103 2.196825 1.321908 12.239358 3.590370 22 C 2.312999 6.458707 7.928463 7.772945 4.804334 23 C 7.386169 5.372002 5.440563 14.472760 4.330025 24 C 2.450739 6.681848 8.582166 5.392649 5.533351 25 C 6.385407 1.323067 1.352048 11.694595 4.115731 26 C 3.739551 7.862330 9.654534 4.830679 6.823007 27 C 2.824418 6.477832 8.557855 4.833367 5.586944 28 C 4.872929 8.715776 10.576198 3.508789 7.918833 29 C 4.208937 7.485477 9.581755 3.511292 6.878027 30 C 5.066115 8.551952 10.547557 2.591306 7.948131 31 C 6.461059 9.681250 11.682734 1.162248 9.264851 32 H 3.327526 4.963802 6.079056 10.931087 2.143289 33 H 2.940092 2.725268 4.166201 9.409672 2.157530 34 H 4.034962 3.299853 3.917331 11.068538 2.192962 35 H 2.782147 5.277343 7.149369 9.292547 2.821638 36 H 4.055068 5.497635 6.954223 11.043894 2.762721 37 H 3.255032 6.380701 7.965392 10.132087 3.498324 38 H 3.769607 1.929061 4.057149 9.677454 1.932008 39 H 5.258205 3.564529 4.956419 11.492170 2.703830 40 H 7.575526 6.043425 5.725192 15.040113 4.727883 41 H 7.566494 5.313063 5.835507 13.962467 4.710959 42 H 6.385552 3.225927 2.150441 12.848459 3.997218 43 H 3.356522 7.315570 8.669450 7.745196 5.823510 44 H 7.091526 2.102306 2.148093 11.856162 4.950858 45 H 4.102942 8.278284 9.914133 5.632488 7.118244 46 H 2.440835 5.731482 7.891675 5.654988 4.800080 47 H 5.840504 9.667173 11.452988 3.488472 8.900269 48 H 4.838902 7.620083 9.775899 3.493139 7.203226 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072679 0.000000 15 C 1.504156 2.897942 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394661 3.834268 4.483829 17 C 3.561994 3.640717 1.396149 3.620042 4.910184 18 C 3.670694 4.427436 5.898391 4.273302 2.218158 19 C 4.437438 4.399726 2.449967 4.852040 5.820570 20 C 4.736070 4.805317 2.440510 4.677348 6.162063 21 C 4.891693 2.531991 3.598975 6.105999 5.423370 22 C 3.911302 4.563767 6.183125 4.754479 2.436720 23 C 5.067111 5.086687 2.796763 5.183702 6.521458 24 C 4.933952 5.543800 7.032006 5.322544 3.580381 25 C 5.633453 3.472783 4.210940 6.556560 6.140370 26 C 6.164377 6.685286 8.328182 6.595613 4.727017 27 C 5.209634 5.785439 7.039598 5.365015 4.114398 28 C 7.353955 7.809166 9.428941 7.668557 5.973147 29 C 6.571069 7.051419 8.307944 6.635063 5.499451 30 C 7.534304 7.974413 9.425696 7.691107 6.301629 31 C 8.908445 9.295432 10.723881 8.996531 7.712264 32 H 1.094813 2.819710 2.626512 2.152796 2.108504 33 H 2.798999 1.093196 3.462463 4.140382 2.573201 34 H 2.759438 1.090117 2.832223 4.230136 3.107026 35 H 2.161937 4.171020 3.544614 1.090888 2.736752 36 H 2.170837 4.236393 2.700583 1.093050 3.439774 37 H 2.163770 4.699070 4.013164 1.093083 2.718688 38 H 3.217836 2.404950 2.735697 3.771434 3.741283 39 H 3.746713 3.873324 2.128295 3.621133 4.934111 40 H 5.150160 5.083099 3.426088 5.633013 6.461778 41 H 5.619020 5.714861 3.426162 5.380430 7.020252 42 H 5.078934 2.872484 3.903481 6.380743 5.604767 43 H 4.946233 5.441166 7.184536 5.796175 3.496981 44 H 6.482103 4.455649 5.010254 7.272324 6.979281 45 H 6.352388 6.867403 8.598836 6.902593 4.858216 46 H 4.552317 5.179704 6.189244 4.603404 3.702328 47 H 8.295289 8.715261 10.415147 8.644080 6.871676 48 H 7.033786 7.480735 8.555472 6.964774 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631936 6.808521 0.000000 19 C 1.384411 2.782277 7.990684 0.000000 20 C 2.757058 1.390845 8.142817 2.423864 0.000000 21 C 3.720197 4.288934 6.806599 4.478951 4.968622 22 C 6.648117 7.285486 1.372740 7.999760 8.550138 23 C 2.367919 2.385909 8.639042 1.386727 1.385782 24 C 7.903852 7.786317 1.469629 9.254929 9.154902 25 C 4.861503 4.328641 7.237776 5.529089 5.053327 26 C 9.117632 9.145216 2.510049 10.482717 10.510228 27 C 8.097938 7.561349 2.478921 9.399770 8.933401 28 C 10.310586 10.136680 3.778514 11.668289 11.514810 29 C 9.417353 8.728039 3.758380 10.702019 10.089640 30 C 10.451009 9.955828 4.270742 11.774007 11.330044 31 C 11.795467 11.172368 5.699780 13.103956 12.536800 32 H 2.737331 3.840788 4.307101 3.963162 4.805923 33 H 4.134279 4.488498 3.602877 5.466098 5.744432 34 H 2.891728 4.130456 4.755251 4.170800 5.125256 35 H 4.566236 3.837861 4.079910 5.586676 4.992744 36 H 3.377531 2.988428 5.339505 4.157654 3.834856 37 H 4.549274 4.619430 4.296242 5.509128 5.565846 38 H 4.019688 2.911168 4.912683 5.076484 4.230150 39 H 3.350049 1.084237 6.598165 3.866425 2.150024 40 H 2.152632 3.865596 8.642474 1.083369 3.409816 41 H 3.841040 2.165656 8.912944 3.399102 1.084079 42 H 3.644243 4.777205 7.078332 4.329980 5.335704 43 H 7.566092 8.324831 2.218450 8.906880 9.576062 44 H 5.749540 4.879495 7.945284 6.311812 5.509601 45 H 9.243680 9.539397 2.743479 10.610973 10.878277 46 H 7.330853 6.597820 2.663345 8.588048 7.958780 47 H 11.244292 11.168492 4.655468 12.610677 12.545275 48 H 9.755283 8.808444 4.626447 10.985253 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859683 0.000000 23 C 5.029938 8.838851 0.000000 24 C 7.794600 2.538646 9.791057 0.000000 25 C 2.086570 7.652996 5.590006 7.924540 0.000000 26 C 8.852670 3.030027 11.093491 1.402127 9.055878 27 C 7.936150 3.772589 9.744821 1.401826 7.709557 28 C 9.884055 4.412455 12.195324 2.423650 9.872963 29 C 9.069452 4.954927 10.977515 2.423792 8.649594 30 C 9.987240 5.218169 12.148558 2.801346 9.692597 31 C 11.211043 6.623676 13.417961 4.230404 10.765437 32 H 4.929344 4.213961 4.830004 5.685372 6.023655 33 H 3.208300 3.810972 6.127739 4.619808 3.868348 34 H 2.646650 4.575543 5.115142 6.014902 4.133099 35 H 6.382235 4.856908 5.738599 4.878528 6.504966 36 H 6.127416 5.779514 4.325389 6.384890 6.556324 37 H 6.989394 4.637628 5.936468 5.353063 7.577070 38 H 3.679608 5.651636 5.129466 5.596225 3.147047 39 H 4.684164 7.266552 3.374083 7.406541 4.284259 40 H 4.983901 8.500559 2.161516 9.970638 6.271221 41 H 5.760211 9.423680 2.143443 9.829086 5.527613 42 H 1.081255 6.924647 5.119636 8.182933 3.146343 43 H 7.595608 1.080581 9.809721 2.947933 8.457564 44 H 3.131922 8.474918 6.178961 8.491119 1.081304 45 H 9.020341 2.734646 11.339598 2.163449 9.450605 46 H 7.315748 4.032622 8.835660 2.144818 6.982105 47 H 10.746685 5.075065 13.187786 3.407519 10.795603 48 H 9.384386 5.896530 11.128792 3.407726 8.735519 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718732 2.451874 2.452962 1.429058 32 H 6.806535 6.133301 8.072621 7.511669 8.386581 33 H 5.709798 4.911657 6.805012 6.148450 6.999062 34 H 7.048196 6.464225 8.264070 7.770623 8.588568 35 H 6.211558 4.667496 7.149901 5.852135 7.001038 36 H 7.676288 6.349113 8.732405 7.586786 8.698678 37 H 6.506685 5.546839 7.603044 6.796036 7.734539 38 H 6.924819 5.236945 7.774045 6.310444 7.511439 39 H 8.794836 7.002199 9.678293 8.076355 9.363717 40 H 11.139595 10.224131 12.374215 11.553822 12.569819 41 H 11.209315 9.477701 12.141171 10.556054 11.849040 42 H 9.172789 8.486782 10.285354 9.676714 10.519887 43 H 2.924133 4.318469 4.259329 5.319258 5.300021 44 H 9.621344 8.125614 10.326312 8.943205 10.019426 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314969 3.267283 0.000000 34 H 9.949159 2.606434 1.780764 0.000000 35 H 8.242531 3.058884 4.237529 4.730088 0.000000 36 H 9.976701 2.501383 4.709222 4.529975 1.776824 37 H 9.043315 2.479276 4.850799 4.872646 1.774743 38 H 8.676911 4.031684 2.579974 3.457966 3.467103 39 H 10.511519 4.295913 4.523058 4.587547 3.519168 40 H 13.926539 4.492680 6.144101 4.649962 6.461690 41 H 12.992830 5.783574 6.598871 6.127119 5.550904 42 H 11.790450 4.886848 3.595799 2.547119 6.814272 43 H 6.634991 5.148146 4.651358 5.356388 5.914043 44 H 10.994625 6.956054 4.761085 5.185179 7.101983 45 H 4.581163 6.839937 5.913888 7.067271 6.678383 46 H 4.599324 5.561069 4.424134 5.957899 3.807757 47 H 2.672071 8.952575 7.694263 9.104425 8.170287 48 H 2.674058 8.040044 6.640440 8.296725 6.068968 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972045 4.807061 0.000000 39 H 3.126650 4.676643 2.427349 0.000000 40 H 4.968805 6.162074 6.053182 4.949699 0.000000 41 H 4.497173 6.266439 4.782463 2.502805 4.297324 42 H 6.390984 7.161921 4.508358 5.347386 4.613537 43 H 6.816739 5.600456 6.645058 8.327399 9.339372 44 H 7.239613 8.323978 3.672055 4.670914 7.088240 45 H 7.989395 6.720075 7.451808 9.301066 11.178772 46 H 5.514403 4.931887 4.326824 5.982571 9.464923 47 H 9.719772 8.518012 8.804441 10.736519 13.278725 48 H 7.830813 7.208425 6.398046 8.050648 11.895056 41 42 43 44 45 41 H 0.000000 42 H 6.216450 0.000000 43 H 10.468830 7.588608 0.000000 44 H 5.794828 4.163030 9.281437 0.000000 45 H 11.648697 9.217520 2.264307 10.098758 0.000000 46 H 8.457011 7.930618 4.785623 7.373504 4.294283 47 H 13.193120 11.100868 4.711444 11.255885 2.455788 48 H 10.499101 10.081688 6.340760 8.909225 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757886 0.0627439 0.0597816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6971373715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000003 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2134 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3450 3145. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000001243 -0.000001151 2 9 0.000000143 -0.000001118 -0.000000504 3 9 0.000000047 0.000000362 -0.000000047 4 8 -0.000000144 0.000000584 0.000000063 5 7 -0.000000227 -0.000000967 0.000001373 6 7 0.000000287 0.000000193 -0.000000728 7 7 0.000000184 0.000000345 0.000001756 8 7 0.000000178 -0.000000173 0.000002343 9 7 0.000000007 0.000001475 -0.000000017 10 6 0.000000123 -0.000000116 0.000000171 11 6 -0.000000106 0.000000078 -0.000000605 12 6 -0.000000076 -0.000000475 0.000000551 13 6 -0.000000052 0.000000132 -0.000000254 14 6 0.000000228 0.000000241 -0.000001417 15 6 0.000000131 -0.000000902 -0.000000433 16 6 -0.000000220 -0.000000657 0.000000199 17 6 -0.000000075 0.000000737 0.000000142 18 6 -0.000000266 -0.000000539 -0.000000763 19 6 0.000000461 -0.000000372 0.000000044 20 6 -0.000000260 0.000000825 0.000000170 21 6 0.000000119 -0.000001131 0.000001644 22 6 0.000000418 -0.000001264 -0.000000648 23 6 -0.000000092 0.000000361 -0.000000538 24 6 0.000000189 -0.000000003 -0.000000423 25 6 -0.000000986 -0.000000060 0.000002061 26 6 0.000000325 -0.000000445 -0.000000521 27 6 -0.000000045 0.000000820 -0.000000513 28 6 0.000000060 -0.000000045 -0.000000355 29 6 0.000000083 0.000001021 -0.000000009 30 6 0.000000131 0.000000810 -0.000000455 31 6 -0.000000718 0.000000867 0.000000268 32 1 0.000000182 -0.000000583 -0.000001004 33 1 -0.000000024 -0.000000623 0.000000679 34 1 0.000000082 -0.000001271 0.000000337 35 1 0.000000026 0.000000945 -0.000001077 36 1 0.000000071 0.000000669 -0.000001264 37 1 0.000000115 0.000000378 -0.000001773 38 1 -0.000000101 0.000000653 0.000000826 39 1 -0.000000097 0.000001204 0.000000268 40 1 0.000000072 -0.000000889 -0.000000392 41 1 -0.000000190 0.000001391 0.000000170 42 1 -0.000000024 -0.000001405 0.000001454 43 1 0.000000299 -0.000001516 -0.000000859 44 1 -0.000000239 0.000000396 0.000002633 45 1 0.000000139 -0.000000938 -0.000000802 46 1 -0.000000072 0.000000920 -0.000000150 47 1 0.000000034 -0.000000278 -0.000000544 48 1 -0.000000226 0.000001608 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002633 RMS 0.000000748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000087 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= -2.86D-11 DEPred=-4.32D-11 R= 6.64D-01 Trust test= 6.64D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.17462119D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51244 0.48756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 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-0.00257 -0.00000 -0.00000 0.00000 -0.00000 -0.00257 D99 -0.00150 0.00000 -0.00000 0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 -0.00000 0.00000 0.01397 D103 0.00488 0.00000 0.00000 -0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00275 D107 -0.00402 -0.00000 -0.00000 0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 -0.00000 0.00000 -0.00000 3.13958 D109 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 -0.00000 0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 -0.00000 0.00000 -0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000042 0.000004 NO Predicted change in Energy=-3.379345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721247 2.571821 2 9 0 -3.563305 -1.081509 1.750256 3 9 0 -7.003145 -1.086614 -1.416462 4 8 0 -0.861109 0.263017 -1.266417 5 7 0 -2.108794 2.032588 0.713274 6 7 0 1.543381 -1.030780 0.240098 7 7 0 -1.804681 2.730437 -0.400523 8 7 0 -3.487975 3.731862 0.714509 9 7 0 8.626446 0.976600 -1.667284 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573939 0.260456 12 6 0 -1.411877 0.799741 1.011145 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801919 -2.522860 -0.936002 15 6 0 0.473208 -1.397042 0.874662 16 6 0 -3.961895 -0.872440 0.475505 17 6 0 -3.506024 -0.265227 -1.770079 18 6 0 2.642917 -0.977242 1.065331 19 6 0 -5.298926 -1.091091 0.190665 20 6 0 -4.839357 -0.472336 -2.107390 21 6 0 -3.115111 2.640399 1.360358 22 6 0 2.394473 -1.319061 2.371413 23 6 0 -5.715841 -0.882087 -1.115287 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661453 3.737621 -0.355473 26 6 0 5.118843 -0.609044 1.251261 27 6 0 3.995110 -0.122727 -0.828456 28 6 0 6.325093 -0.212464 0.699465 29 6 0 5.196989 0.275477 -1.390852 30 6 0 6.371538 0.234043 -0.628602 31 6 0 7.614826 0.643477 -1.202018 32 1 0 -1.536541 -2.017188 1.023375 33 1 0 -0.351220 1.024852 1.150457 34 1 0 -1.821700 0.405572 1.941216 35 1 0 -0.139622 -2.106760 -1.696435 36 1 0 -1.790437 -2.680086 -1.375173 37 1 0 -0.406717 -3.491404 -0.618875 38 1 0 -1.041925 1.220494 -1.327634 39 1 0 -2.795739 0.047132 -2.527376 40 1 0 -5.987950 -1.412739 0.962335 41 1 0 -5.199576 -0.321581 -3.118697 42 1 0 -3.531533 2.262173 2.283748 43 1 0 3.077077 -1.351391 3.208469 44 1 0 -2.680768 4.500106 -1.121934 45 1 0 5.103973 -0.961159 2.277610 46 1 0 3.079663 -0.093591 -1.408900 47 1 0 7.235627 -0.248673 1.288010 48 1 0 5.233725 0.620561 -2.418741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608800 4.267310 6.290360 0.000000 5 N 5.067102 3.590060 6.182222 2.933816 0.000000 6 N 2.560281 5.325541 8.705769 3.118505 4.790250 7 N 5.927951 4.716942 6.528863 2.779975 1.349082 8 N 7.147250 4.924123 6.333653 4.780939 2.188533 9 N 9.349039 12.825967 15.767178 9.522794 11.046608 10 C 3.857076 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665046 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915703 4.113238 6.383483 2.806028 5.017981 15 C 1.748712 4.142422 7.825693 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387880 5.635759 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656904 21 C 5.947520 3.769019 6.059552 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131822 5.853408 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178965 6.584044 25 C 7.067913 5.335864 6.576415 4.017951 2.086813 26 C 4.704571 8.709300 12.421248 6.546680 7.714037 27 C 4.969550 8.043547 11.056059 4.891162 6.654318 28 C 6.078417 9.981975 13.523433 7.465405 8.727594 29 C 6.287439 9.404824 12.275961 6.059389 7.803156 30 C 6.763993 10.300036 13.462801 7.260773 8.772196 31 C 8.189153 11.689401 14.721559 8.484714 10.007335 32 H 2.771179 2.347684 6.058262 3.301317 4.101746 33 H 3.279882 3.887674 7.436093 2.584891 2.072613 34 H 3.390619 2.298056 6.352007 3.351413 2.058505 35 H 4.375480 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932787 5.450981 3.088258 5.164519 37 H 3.825542 4.624329 7.066260 3.836856 5.931793 38 H 5.200372 4.596735 6.392713 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849636 3.386123 6.079311 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175778 6.676119 44 H 8.004250 6.338988 7.069733 4.613562 3.127905 45 H 4.436945 8.684140 12.658761 7.045633 7.964526 46 H 4.894650 7.421945 10.131593 3.959438 5.995359 47 H 6.780631 10.840859 14.517540 8.505531 9.636009 48 H 7.110597 9.882575 12.395967 6.213106 8.106535 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653123 12.650044 0.000000 10 C 3.219778 2.971847 4.484030 10.357997 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391015 1.545683 13 C 4.661747 3.413566 4.376848 11.802354 1.533383 14 C 3.018269 5.374886 7.004330 10.083406 2.548246 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634795 12.902590 2.575382 17 C 5.488476 3.707324 4.706402 12.196292 2.545599 18 C 1.375811 5.973001 7.738642 6.862019 4.427778 19 C 6.842751 5.211845 5.178303 14.200116 3.864622 20 C 6.823628 4.730794 5.240670 13.550681 3.840644 21 C 6.036065 2.196824 1.321908 12.239241 3.590378 22 C 2.313000 6.458712 7.928452 7.772943 4.804337 23 C 7.386168 5.372002 5.440595 14.472755 4.330026 24 C 2.450739 6.681801 8.582098 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694476 4.115734 26 C 3.739551 7.862296 9.654475 4.830679 6.822997 27 C 2.824419 6.477750 8.557754 4.833366 5.586919 28 C 4.872929 8.715725 10.576117 3.508789 7.918819 29 C 4.208938 7.485383 9.581636 3.511291 6.878000 30 C 5.066115 8.551874 10.547449 2.591305 7.948109 31 C 6.461059 9.681162 11.682611 1.162248 9.264827 32 H 3.327528 4.963802 6.079068 10.931090 2.143288 33 H 2.940049 2.725272 4.166196 9.409595 2.157530 34 H 4.034932 3.299853 3.917332 11.068474 2.192961 35 H 2.782156 5.277337 7.149379 9.292573 2.821640 36 H 4.055077 5.497628 6.954242 11.043919 2.762719 37 H 3.255056 6.380697 7.965402 10.132140 3.498323 38 H 3.769593 1.929056 4.057151 9.677410 1.932008 39 H 5.258210 3.564523 4.956434 11.492171 2.703829 40 H 7.575518 6.043430 5.725226 15.040094 4.727884 41 H 7.566501 5.313059 5.835533 13.962477 4.710960 42 H 6.385515 3.225927 2.150441 12.848339 3.997230 43 H 3.356522 7.315580 8.669441 7.745193 5.823515 44 H 7.091492 2.102306 2.148093 11.856036 4.950860 45 H 4.102941 8.278272 9.914097 5.632488 7.118240 46 H 2.440836 5.731384 7.891566 5.654987 4.800049 47 H 5.840504 9.667130 11.452913 3.488472 8.900257 48 H 4.838903 7.619969 9.775761 3.493138 7.203194 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805316 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423363 22 C 3.911302 4.563765 6.183125 4.754476 2.436720 23 C 5.067113 5.086686 2.796763 5.183716 6.521458 24 C 4.933953 5.543759 7.031997 5.322559 3.580381 25 C 5.633454 3.472783 4.210949 6.556562 6.140366 26 C 6.164377 6.685255 8.328175 6.595622 4.727017 27 C 5.209636 5.785377 7.039584 5.365043 4.114399 28 C 7.353956 7.809124 9.428932 7.668571 5.973146 29 C 6.571071 7.051351 8.307928 6.635094 5.499452 30 C 7.534305 7.974355 9.425682 7.691131 6.301630 31 C 8.908447 9.295369 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078945 2.872485 3.903505 6.380762 5.604760 43 H 4.946233 5.441168 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010261 7.272324 6.979277 45 H 6.352386 6.867387 8.598832 6.902592 4.858214 46 H 4.552320 5.179632 6.189227 4.603440 3.702330 47 H 8.295290 8.715226 10.415138 8.644091 6.871675 48 H 7.033790 7.480658 8.555453 6.964812 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288952 6.806560 4.478979 4.968644 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786318 1.469629 9.254918 9.154905 25 C 4.861516 4.328649 7.237746 5.529103 5.053337 26 C 9.117619 9.145218 2.510049 10.482706 10.510231 27 C 8.097920 7.561347 2.478921 9.399757 8.933403 28 C 10.310570 10.136680 3.778513 11.668277 11.514813 29 C 9.417333 8.728035 3.758380 10.702006 10.089642 30 C 10.450990 9.955826 4.270742 11.773993 11.330046 31 C 11.795447 11.172364 5.699779 13.103941 12.536802 32 H 2.737325 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602844 5.466096 5.744433 34 H 2.891723 4.130451 4.755224 4.170794 5.125250 35 H 4.566250 3.837881 4.079913 5.586694 4.992768 36 H 3.377547 2.988433 5.339510 4.157673 3.834869 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777229 7.078290 4.330017 5.335732 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749552 4.879501 7.945256 6.311825 5.509610 45 H 9.243669 9.539400 2.743479 10.610963 10.878280 46 H 7.330834 6.597816 2.663345 8.588036 7.958781 47 H 11.244277 11.168493 4.655468 12.610664 12.545278 48 H 9.755262 8.808438 4.626447 10.985239 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029964 8.838847 0.000000 24 C 7.794536 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590019 7.924483 0.000000 26 C 8.852614 3.030026 11.093488 1.402127 9.055832 27 C 7.936058 3.772588 9.744818 1.401826 7.709464 28 C 9.883980 4.412454 12.195320 2.423649 9.872897 29 C 9.069345 4.954926 10.977511 2.423791 8.649484 30 C 9.987142 5.218168 12.148553 2.801346 9.692502 31 C 11.210933 6.623674 13.417956 4.230402 10.765328 32 H 4.929357 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810970 6.127739 4.619756 3.868348 34 H 2.646651 4.575538 5.115136 6.014862 4.133100 35 H 6.382244 4.856902 5.738622 4.878539 6.504968 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989404 4.637625 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596206 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284262 40 H 4.983931 8.500547 2.161516 9.970624 6.271237 41 H 5.760231 9.423686 2.143443 9.829094 5.527621 42 H 1.081255 6.924628 5.119670 8.182866 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457568 44 H 3.131922 8.474919 6.178974 8.491063 1.081304 45 H 9.020306 2.734645 11.339594 2.163448 9.450583 46 H 7.315648 4.032621 8.835656 2.144818 6.981999 47 H 10.746616 5.075064 13.187782 3.407519 10.795544 48 H 9.384263 5.896529 11.128789 3.407726 8.735386 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709760 4.911580 6.804962 6.148368 6.998993 34 H 7.048164 6.464168 8.264028 7.770560 8.588512 35 H 6.211563 4.667524 7.149912 5.852166 7.001059 36 H 7.676295 6.349137 8.732417 7.586812 8.698698 37 H 6.506706 5.546890 7.603074 6.796091 7.734584 38 H 6.924809 5.236902 7.774025 6.310397 7.511403 39 H 8.794843 7.002201 9.678299 8.076357 9.363720 40 H 11.139581 10.224116 12.374199 11.553806 12.569802 41 H 11.209323 9.477710 12.141180 10.556064 11.849049 42 H 9.172727 8.486691 10.285275 9.676608 10.519787 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621299 8.125519 10.326246 8.943090 10.019327 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314894 3.267284 0.000000 34 H 9.949098 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237518 4.730085 0.000000 36 H 9.976724 2.501385 4.709216 4.529978 1.776824 37 H 9.043365 2.479274 4.850792 4.872645 1.774743 38 H 8.676870 4.031684 2.579978 3.457966 3.467100 39 H 10.511521 4.295908 4.523059 4.587542 3.519187 40 H 13.926520 4.492675 6.144101 4.649957 6.461708 41 H 12.992839 5.783569 6.598872 6.127113 5.550930 42 H 11.790338 4.886867 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651362 5.356386 5.914036 44 H 10.994510 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913869 7.067253 6.678378 46 H 4.599323 5.561072 4.424045 5.957835 3.807797 47 H 2.672071 8.952576 7.694221 9.104389 8.170294 48 H 2.674057 8.040048 6.640348 8.296654 6.069008 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676648 2.427348 0.000000 40 H 4.968826 6.162081 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782463 2.502806 4.297323 42 H 6.391013 7.161937 4.508362 5.347403 4.613577 43 H 6.816736 5.600450 6.645074 8.327410 9.339358 44 H 7.239611 8.323977 3.672053 4.670916 7.088256 45 H 7.989394 6.720080 7.451810 9.301075 11.178758 46 H 5.514432 4.931949 4.326767 5.982570 9.464910 47 H 9.719781 8.518037 8.804426 10.736526 13.278709 48 H 7.830846 7.208491 6.397986 8.050647 11.895040 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794835 4.163030 9.281443 0.000000 45 H 11.648704 9.217477 2.264307 10.098738 0.000000 46 H 8.457019 7.930523 4.785621 7.373395 4.294283 47 H 13.193129 11.100792 4.711443 11.255826 2.455788 48 H 10.499111 10.081569 6.340758 8.909084 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979582429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3380 2501. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000001445 -0.000000974 2 9 0.000000156 -0.000001163 -0.000000322 3 9 -0.000000046 0.000000357 -0.000000132 4 8 -0.000000121 0.000000620 0.000000217 5 7 -0.000000104 -0.000000490 0.000001308 6 7 0.000000056 -0.000000160 -0.000000611 7 7 -0.000000240 0.000000070 0.000001545 8 7 -0.000000297 -0.000000713 0.000002175 9 7 -0.000000172 0.000001362 0.000000076 10 6 0.000000033 -0.000000042 0.000000063 11 6 0.000000121 -0.000000202 -0.000000750 12 6 0.000000024 -0.000000628 0.000000556 13 6 -0.000000001 0.000000088 -0.000000042 14 6 0.000000083 0.000000462 -0.000001273 15 6 0.000000111 -0.000000316 -0.000000707 16 6 0.000000100 -0.000000495 -0.000000160 17 6 -0.000000097 0.000000764 0.000000111 18 6 0.000000107 -0.000000441 -0.000000625 19 6 0.000000032 -0.000000421 -0.000000236 20 6 -0.000000107 0.000000856 0.000000075 21 6 -0.000000016 -0.000000871 0.000001702 22 6 0.000000205 -0.000001092 -0.000000760 23 6 0.000000002 0.000000273 -0.000000089 24 6 0.000000053 -0.000000067 -0.000000494 25 6 -0.000000088 0.000000117 0.000002374 26 6 0.000000138 -0.000000379 -0.000000571 27 6 -0.000000061 0.000000666 -0.000000262 28 6 0.000000040 -0.000000014 -0.000000470 29 6 -0.000000061 0.000001043 -0.000000090 30 6 -0.000000030 0.000000696 -0.000000194 31 6 -0.000000118 0.000001104 -0.000000048 32 1 0.000000175 -0.000000671 -0.000000951 33 1 -0.000000006 -0.000000642 0.000000631 34 1 0.000000078 -0.000001166 0.000000370 35 1 0.000000009 0.000000905 -0.000001076 36 1 0.000000059 0.000000635 -0.000001304 37 1 0.000000159 0.000000299 -0.000001822 38 1 -0.000000139 0.000000679 0.000000782 39 1 -0.000000152 0.000001205 0.000000241 40 1 0.000000139 -0.000000878 -0.000000357 41 1 -0.000000170 0.000001389 0.000000188 42 1 -0.000000019 -0.000001451 0.000001502 43 1 0.000000263 -0.000001565 -0.000000868 44 1 -0.000000336 0.000000438 0.000002654 45 1 0.000000178 -0.000000950 -0.000000767 46 1 -0.000000095 0.000000928 -0.000000186 47 1 0.000000076 -0.000000289 -0.000000510 48 1 -0.000000189 0.000001594 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000022 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= 1.96D-11 DEPred=-3.38D-11 R=-5.79D-01 Trust test=-5.79D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.47404930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 -0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00000 0.00000 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 0.00000 0.00000 -0.00000 -0.00000 3.10187 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00001 -0.00001 -0.99422 D11 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0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000032 0.000004 NO Predicted change in Energy=-6.486568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721207 2.571829 2 9 0 -3.563312 -1.081523 1.750247 3 9 0 -7.003131 -1.086632 -1.416494 4 8 0 -0.861106 0.263046 -1.266398 5 7 0 -2.108821 2.032590 0.713297 6 7 0 1.543388 -1.030772 0.240099 7 7 0 -1.804704 2.730454 -0.400490 8 7 0 -3.488030 3.731842 0.714527 9 7 0 8.626468 0.976529 -1.667314 10 6 0 -1.548773 -0.219143 -0.143072 11 6 0 -0.888382 -1.573923 0.260460 12 6 0 -1.411894 0.799749 1.011164 13 6 0 -3.027568 -0.455746 -0.472384 14 6 0 -0.801908 -2.522838 -0.936002 15 6 0 0.473214 -1.397021 0.874666 16 6 0 -3.961895 -0.872448 0.475495 17 6 0 -3.506014 -0.265215 -1.770082 18 6 0 2.642924 -0.977226 1.065333 19 6 0 -5.298922 -1.091107 0.190644 20 6 0 -4.839343 -0.472331 -2.107403 21 6 0 -3.115157 2.640380 1.360373 22 6 0 2.394477 -1.319027 2.371419 23 6 0 -5.715831 -0.882098 -1.115309 24 6 0 3.936056 -0.568144 0.499407 25 6 0 -2.661491 3.737625 -0.355441 26 6 0 5.118849 -0.609023 1.251263 27 6 0 3.995126 -0.122763 -0.828472 28 6 0 6.325103 -0.212461 0.699460 29 6 0 5.197008 0.275423 -1.390874 30 6 0 6.371554 0.234008 -0.628619 31 6 0 7.614845 0.643422 -1.202042 32 1 0 -1.536532 -2.017179 1.023377 33 1 0 -0.351239 1.024869 1.150483 34 1 0 -1.821718 0.405570 1.941231 35 1 0 -0.139616 -2.106729 -1.696435 36 1 0 -1.790426 -2.680069 -1.375172 37 1 0 -0.406698 -3.491380 -0.618882 38 1 0 -1.041930 1.220522 -1.327609 39 1 0 -2.795727 0.047156 -2.527372 40 1 0 -5.987949 -1.412767 0.962308 41 1 0 -5.199556 -0.321572 -3.118712 42 1 0 -3.531587 2.262138 2.283754 43 1 0 3.077080 -1.351350 3.208476 44 1 0 -2.680808 4.500116 -1.121896 45 1 0 5.103975 -0.961109 2.277623 46 1 0 3.079681 -0.093642 -1.408921 47 1 0 7.235634 -0.248655 1.288010 48 1 0 5.233748 0.620477 -2.418772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429954 0.000000 3 F 8.735258 4.675536 0.000000 4 O 4.608786 4.267309 6.290361 0.000000 5 N 5.067085 3.590057 6.182219 2.933815 0.000000 6 N 2.560281 5.325552 8.705769 3.118508 4.790275 7 N 5.927932 4.716941 6.528863 2.779978 1.349082 8 N 7.147236 4.924110 6.333631 4.780935 2.188533 9 N 9.349040 12.825990 15.767179 9.522807 11.046674 10 C 3.857068 2.895983 5.667818 1.402589 2.473322 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665030 2.951953 6.380744 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905470 14 C 3.915711 4.113231 6.383473 2.806031 5.017981 15 C 1.748712 4.142429 7.825694 3.019998 4.295949 16 C 5.219833 1.351878 3.588121 3.733421 3.453937 17 C 6.246780 3.614188 3.609651 2.743774 3.660495 18 C 2.536637 6.244786 9.960815 4.387878 5.635779 19 C 6.524282 2.333409 2.342486 4.863221 4.495264 20 C 7.390010 4.108629 2.353020 4.132123 4.656902 21 C 5.947507 3.769006 6.059534 4.199094 1.341949 22 C 1.711967 5.994790 10.134956 5.131811 5.853409 23 C 7.483954 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620280 11.117793 5.178967 6.584079 25 C 7.067895 5.335858 6.576407 4.017951 2.086813 26 C 4.704571 8.709314 12.421250 6.546677 7.714061 27 C 4.969550 8.043568 11.056060 4.891177 6.654379 28 C 6.078418 9.981992 13.523434 7.465407 8.727629 29 C 6.287439 9.404846 12.275962 6.059405 7.803224 30 C 6.763994 10.300057 13.462802 7.260783 8.772251 31 C 8.189154 11.689424 14.721559 8.484725 10.007396 32 H 2.771181 2.347686 6.058267 3.301318 4.101743 33 H 3.279863 3.887675 7.436093 2.584889 2.072613 34 H 3.390607 2.298058 6.352010 3.351413 2.058505 35 H 4.375488 4.965114 6.944552 2.514222 5.178662 36 H 4.786869 3.932775 5.450968 3.088267 5.164517 37 H 3.825557 4.624326 7.066253 3.836858 5.931793 38 H 5.200355 4.596735 6.392713 0.976322 2.441928 39 H 6.453545 4.490114 4.496863 2.319358 3.862088 40 H 6.927127 2.570882 2.606848 5.836095 5.194240 41 H 8.345637 5.192454 2.595331 4.753419 5.457015 42 H 5.849626 3.386105 6.079286 4.871490 2.131499 43 H 2.447902 6.803973 11.093741 6.175765 6.676117 44 H 8.004232 6.338983 7.069726 4.613562 3.127904 45 H 4.436945 8.684152 12.658763 7.045625 7.964532 46 H 4.894650 7.421967 10.131594 3.959462 5.995433 47 H 6.780631 10.840875 14.517541 8.505530 9.636037 48 H 7.110598 9.882600 12.395967 6.213128 8.106617 6 7 8 9 10 6 N 0.000000 7 N 5.076110 0.000000 8 N 6.944260 2.253803 0.000000 9 N 7.605097 10.653189 12.650137 0.000000 10 C 3.219787 2.971849 4.484024 10.358016 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560764 2.423776 3.604928 10.391064 1.545683 13 C 4.661752 3.413567 4.376834 11.802366 1.533382 14 C 3.018260 5.374890 7.004321 10.083385 2.548245 15 C 1.296953 4.883746 6.482463 8.864026 2.551787 16 C 5.512588 4.289723 4.634779 12.902606 2.575381 17 C 5.488475 3.707326 4.706386 12.196295 2.545599 18 C 1.375811 5.973016 7.738668 6.862019 4.427783 19 C 6.842755 5.211845 5.178284 14.200128 3.864622 20 C 6.823626 4.730795 5.240650 13.550680 3.840644 21 C 6.036093 2.196825 1.321908 12.239324 3.590373 22 C 2.313000 6.458706 7.928458 7.772944 4.804334 23 C 7.386169 5.372002 5.440573 14.472759 4.330026 24 C 2.450739 6.681832 8.582144 5.392649 5.533347 25 C 6.385396 1.323068 1.352047 11.694558 4.115732 26 C 3.739551 7.862314 9.654510 4.830679 6.823003 27 C 2.824418 6.477811 8.557829 4.833367 5.586938 28 C 4.872929 8.715755 10.576168 3.508789 7.918828 29 C 4.208937 7.485453 9.581724 3.511292 6.878021 30 C 5.066115 8.551928 10.547524 2.591305 7.948124 31 C 6.461059 9.681223 11.682697 1.162248 9.264844 32 H 3.327527 4.963802 6.079061 10.931088 2.143289 33 H 2.940080 2.725269 4.166199 9.409652 2.157531 34 H 4.034955 3.299853 3.917331 11.068522 2.192962 35 H 2.782149 5.277341 7.149372 9.292554 2.821638 36 H 4.055071 5.497633 6.954229 11.043900 2.762720 37 H 3.255039 6.380700 7.965395 10.132103 3.498323 38 H 3.769602 1.929059 4.057149 9.677440 1.932008 39 H 5.258207 3.564525 4.956421 11.492170 2.703830 40 H 7.575523 6.043429 5.725207 15.040108 4.727883 41 H 7.566497 5.313061 5.835513 13.962470 4.710959 42 H 6.385543 3.225927 2.150441 12.848425 3.997223 43 H 3.356522 7.315570 8.669446 7.745195 5.823511 44 H 7.091515 2.102306 2.148093 11.856122 4.950859 45 H 4.102942 8.278271 9.914111 5.632488 7.118240 46 H 2.440835 5.731462 7.891653 5.654987 4.800074 47 H 5.840504 9.667152 11.452956 3.488472 8.900263 48 H 4.838902 7.620057 9.775866 3.493138 7.203219 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897941 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834270 4.483827 17 C 3.561996 3.640716 1.396149 3.620046 4.910186 18 C 3.670694 4.427428 5.898390 4.273304 2.218158 19 C 4.437437 4.399725 2.449967 4.852043 5.820569 20 C 4.736071 4.805315 2.440510 4.677353 6.162065 21 C 4.891696 2.531991 3.598981 6.106003 5.423368 22 C 3.911302 4.563766 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183707 6.521458 24 C 4.933953 5.543788 7.032003 5.322549 3.580381 25 C 5.633453 3.472783 4.210944 6.556561 6.140369 26 C 6.164377 6.685274 8.328179 6.595618 4.727017 27 C 5.209634 5.785425 7.039596 5.365021 4.114398 28 C 7.353956 7.809151 9.428937 7.668563 5.973147 29 C 6.571070 7.051403 8.307941 6.635070 5.499451 30 C 7.534305 7.974397 9.425692 7.691114 6.301630 31 C 8.908446 9.295414 10.723877 8.996539 7.712264 32 H 1.094813 2.819711 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140380 2.573198 34 H 2.759438 1.090117 2.832221 4.230136 3.107025 35 H 2.161937 4.171019 3.544618 1.090888 2.736751 36 H 2.170837 4.236392 2.700585 1.093050 3.439774 37 H 2.163770 4.699069 4.013165 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771433 3.741284 39 H 3.746715 3.873323 2.128295 3.621137 4.934114 40 H 5.150160 5.083099 3.426088 5.633015 6.461776 41 H 5.619022 5.714860 3.426162 5.380436 7.020254 42 H 5.078939 2.872484 3.903489 6.380750 5.604766 43 H 4.946233 5.441166 7.184536 5.796174 3.496981 44 H 6.482102 4.455649 5.010257 7.272324 6.979279 45 H 6.352388 6.867393 8.598833 6.902597 4.858216 46 H 4.552317 5.179691 6.189242 4.603409 3.702328 47 H 8.295290 8.715247 10.415143 8.644086 6.871676 48 H 7.033787 7.480719 8.555468 6.964781 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631933 6.808522 0.000000 19 C 1.384411 2.782277 7.990681 0.000000 20 C 2.757058 1.390845 8.142818 2.423865 0.000000 21 C 3.720207 4.288939 6.806587 4.478961 4.968628 22 C 6.648114 7.285488 1.372740 7.999757 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903847 7.786317 1.469629 9.254925 9.154903 25 C 4.861510 4.328643 7.237765 5.529096 5.053329 26 C 9.117627 9.145216 2.510049 10.482713 10.510229 27 C 8.097934 7.561350 2.478921 9.399767 8.933403 28 C 10.310581 10.136679 3.778514 11.668285 11.514810 29 C 9.417348 8.728039 3.758380 10.702016 10.089642 30 C 10.451004 9.955827 4.270742 11.774002 11.330045 31 C 11.795461 11.172367 5.699779 13.103952 12.536801 32 H 2.737329 3.840787 4.307101 3.963159 4.805923 33 H 4.134279 4.488498 3.602867 5.466097 5.744432 34 H 2.891725 4.130453 4.755244 4.170797 5.125252 35 H 4.566240 3.837868 4.079911 5.586681 4.992753 36 H 3.377535 2.988431 5.339506 4.157659 3.834862 37 H 4.549274 4.619433 4.296248 5.509129 5.565850 38 H 4.019690 2.911169 4.912679 5.076486 4.230151 39 H 3.350049 1.084237 6.598167 3.866425 2.150024 40 H 2.152632 3.865596 8.642470 1.083369 3.409816 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644256 4.777211 7.078320 4.329993 5.335711 43 H 7.566089 8.324833 2.218450 8.906877 9.576063 44 H 5.749547 4.879496 7.945273 6.311819 5.509603 45 H 9.243675 9.539396 2.743479 10.610969 10.878278 46 H 7.330850 6.597821 2.663345 8.588046 7.958782 47 H 11.244286 11.168491 4.655468 12.610672 12.545275 48 H 9.755279 8.808444 4.626447 10.985250 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859678 0.000000 23 C 5.029946 8.838850 0.000000 24 C 7.794581 2.538646 9.791057 0.000000 25 C 2.086570 7.652993 5.590011 7.924521 0.000000 26 C 8.852648 3.030026 11.093490 1.402127 9.055857 27 C 7.936128 3.772589 9.744821 1.401826 7.709533 28 C 9.884028 4.412455 12.195322 2.423650 9.872936 29 C 9.069425 4.954927 10.977515 2.423792 8.649565 30 C 9.987211 5.218169 12.148556 2.801346 9.692567 31 C 11.211010 6.623675 13.417960 4.230403 10.765403 32 H 4.929349 4.213961 4.830003 5.685373 6.023657 33 H 3.208297 3.810970 6.127738 4.619793 3.868348 34 H 2.646650 4.575543 5.115138 6.014892 4.133099 35 H 6.382238 4.856906 5.738606 4.878531 6.504966 36 H 6.127422 5.779514 4.325394 6.384893 6.556325 37 H 6.989398 4.637628 5.936471 5.353073 7.577071 38 H 3.679608 5.651637 5.129467 5.596217 3.147046 39 H 4.684166 7.266555 3.374083 7.406543 4.284258 40 H 4.983913 8.500555 2.161516 9.970634 6.271229 41 H 5.760215 9.423682 2.143443 9.829089 5.527614 42 H 1.081255 6.924642 5.119646 8.182914 3.146343 43 H 7.595603 1.080581 9.809719 2.947932 8.457563 44 H 3.131922 8.474915 6.178967 8.491099 1.081304 45 H 9.020322 2.734645 11.339596 2.163449 9.450587 46 H 7.315728 4.032622 8.835660 2.144818 6.982083 47 H 10.746657 5.075064 13.187784 3.407519 10.795575 48 H 9.384357 5.896531 11.128792 3.407726 8.735487 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133302 8.072623 7.511670 8.386582 33 H 5.709784 4.911640 6.804995 6.148431 6.999043 34 H 7.048186 6.464213 8.264057 7.770609 8.588554 35 H 6.211562 4.667501 7.149906 5.852142 7.001044 36 H 7.676293 6.349118 8.732410 7.586791 8.698684 37 H 6.506696 5.546851 7.603057 6.796049 7.734553 38 H 6.924811 5.236934 7.774035 6.310432 7.511427 39 H 8.794837 7.002200 9.678294 8.076357 9.363718 40 H 11.139590 10.224127 12.374210 11.553818 12.569814 41 H 11.209317 9.477705 12.141174 10.556058 11.849043 42 H 9.172767 8.486761 10.285327 9.676688 10.519858 43 H 2.924132 4.318470 4.259328 5.319257 5.300020 44 H 9.621322 8.125589 10.326284 8.943174 10.019393 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314949 3.267283 0.000000 34 H 9.949143 2.606434 1.780764 0.000000 35 H 8.242537 3.058884 4.237527 4.730087 0.000000 36 H 9.976707 2.501383 4.709220 4.529975 1.776824 37 H 9.043330 2.479275 4.850797 4.872646 1.774743 38 H 8.676898 4.031684 2.579975 3.457966 3.467102 39 H 10.511519 4.295913 4.523058 4.587544 3.519176 40 H 13.926533 4.492678 6.144101 4.649959 6.461695 41 H 12.992833 5.783574 6.598871 6.127115 5.550914 42 H 11.790418 4.886855 3.595796 2.547120 6.814277 43 H 6.634990 5.148146 4.651357 5.356388 5.914041 44 H 10.994588 6.956055 4.761085 5.185180 7.101982 45 H 4.581163 6.839938 5.913875 7.067262 6.678385 46 H 4.599323 5.561069 4.424119 5.957888 3.807763 47 H 2.672071 8.952576 7.694246 9.104413 8.170292 48 H 2.674057 8.040045 6.640421 8.296710 6.068975 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972042 4.807060 0.000000 39 H 3.126652 4.676647 2.427349 0.000000 40 H 4.968810 6.162074 6.053184 4.949699 0.000000 41 H 4.497178 6.266444 4.782464 2.502806 4.297324 42 H 6.390993 7.161927 4.508359 5.347389 4.613552 43 H 6.816739 5.600456 6.645060 8.327402 9.339368 44 H 7.239612 8.323978 3.672054 4.670912 7.088249 45 H 7.989399 6.720084 7.451802 9.301068 11.178767 46 H 5.514407 4.931898 4.326813 5.982572 9.464921 47 H 9.719777 8.518024 8.804431 10.736520 13.278720 48 H 7.830819 7.208440 6.398032 8.050649 11.895052 41 42 43 44 45 41 H 0.000000 42 H 6.216455 0.000000 43 H 10.468832 7.588602 0.000000 44 H 5.794829 4.163030 9.281435 0.000000 45 H 11.648699 9.217499 2.264305 10.098740 0.000000 46 H 8.457015 7.930599 4.785623 7.373481 4.294284 47 H 13.193122 11.100839 4.711443 11.255856 2.455788 48 H 10.499105 10.081661 6.340760 8.909190 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757882 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6973379721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3505 3290. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001298 -0.000000960 2 9 0.000000133 -0.000001133 -0.000000469 3 9 0.000000031 0.000000365 -0.000000064 4 8 -0.000000154 0.000000629 0.000000157 5 7 0.000000014 -0.000000800 0.000001157 6 7 0.000000216 0.000000089 -0.000000529 7 7 -0.000000101 0.000000290 0.000001787 8 7 0.000000082 -0.000000163 0.000002217 9 7 -0.000000094 0.000001447 0.000000040 10 6 0.000000151 -0.000000035 0.000000072 11 6 0.000000053 -0.000000080 -0.000000641 12 6 -0.000000058 -0.000000513 0.000000557 13 6 0.000000017 0.000000121 -0.000000182 14 6 0.000000170 0.000000350 -0.000001364 15 6 0.000000236 -0.000000661 -0.000000677 16 6 -0.000000064 -0.000000614 0.000000212 17 6 -0.000000163 0.000000746 0.000000028 18 6 -0.000000149 -0.000000446 -0.000000841 19 6 0.000000226 -0.000000388 -0.000000109 20 6 -0.000000173 0.000000833 0.000000165 21 6 -0.000000031 -0.000001085 0.000001706 22 6 0.000000405 -0.000001210 -0.000000828 23 6 -0.000000053 0.000000344 -0.000000420 24 6 0.000000096 -0.000000036 -0.000000442 25 6 -0.000000647 -0.000000152 0.000002138 26 6 0.000000080 -0.000000446 -0.000000583 27 6 -0.000000095 0.000000703 -0.000000268 28 6 0.000000029 -0.000000112 -0.000000194 29 6 -0.000000228 0.000001037 -0.000000143 30 6 -0.000000064 0.000000739 -0.000000295 31 6 -0.000000093 0.000001062 -0.000000039 32 1 0.000000154 -0.000000630 -0.000000965 33 1 -0.000000012 -0.000000650 0.000000658 34 1 0.000000072 -0.000001242 0.000000384 35 1 0.000000014 0.000000922 -0.000001072 36 1 0.000000054 0.000000651 -0.000001288 37 1 0.000000134 0.000000339 -0.000001793 38 1 -0.000000120 0.000000616 0.000000810 39 1 -0.000000117 0.000001192 0.000000275 40 1 0.000000087 -0.000000881 -0.000000363 41 1 -0.000000166 0.000001382 0.000000207 42 1 -0.000000042 -0.000001458 0.000001558 43 1 0.000000280 -0.000001561 -0.000000842 44 1 -0.000000285 0.000000408 0.000002664 45 1 0.000000180 -0.000000958 -0.000000805 46 1 -0.000000034 0.000000937 -0.000000148 47 1 0.000000125 -0.000000286 -0.000000521 48 1 -0.000000174 0.000001639 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000064 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -3.18D-12 DEPred=-6.49D-12 R= 4.91D-01 Trust test= 4.91D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.80302644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30458 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -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 0.000463 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-4.992846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742526 -1.721324 2.571806 2 9 0 -3.563292 -1.081489 1.750272 3 9 0 -7.003172 -1.086577 -1.416402 4 8 0 -0.861114 0.262962 -1.266452 5 7 0 -2.108743 2.032582 0.713229 6 7 0 1.543367 -1.030798 0.240097 7 7 0 -1.804633 2.730405 -0.400586 8 7 0 -3.487870 3.731901 0.714468 9 7 0 8.626404 0.976735 -1.667231 10 6 0 -1.548770 -0.219187 -0.143101 11 6 0 -0.888400 -1.573971 0.260452 12 6 0 -1.411849 0.799726 1.011111 13 6 0 -3.027577 -0.455766 -0.472380 14 6 0 -0.801940 -2.522904 -0.935998 15 6 0 0.473198 -1.397082 0.874655 16 6 0 -3.961895 -0.872429 0.475525 17 6 0 -3.506042 -0.265249 -1.770073 18 6 0 2.642905 -0.977272 1.065329 19 6 0 -5.298932 -1.091062 0.190703 20 6 0 -4.839382 -0.472341 -2.107365 21 6 0 -3.115025 2.640438 1.360327 22 6 0 2.394466 -1.319125 2.371404 23 6 0 -5.715861 -0.882067 -1.115247 24 6 0 3.936028 -0.568145 0.499418 25 6 0 -2.661375 3.737616 -0.355534 26 6 0 5.118831 -0.609084 1.251255 27 6 0 3.995079 -0.122656 -0.828426 28 6 0 6.325076 -0.212470 0.699471 29 6 0 5.196952 0.275582 -1.390810 30 6 0 6.371508 0.234111 -0.628572 31 6 0 7.614789 0.643581 -1.201975 32 1 0 -1.536557 -2.017206 1.023374 33 1 0 -0.351186 1.024819 1.150414 34 1 0 -1.821674 0.405576 1.941189 35 1 0 -0.139634 -2.106820 -1.696432 36 1 0 -1.790459 -2.680119 -1.375171 37 1 0 -0.406754 -3.491451 -0.618860 38 1 0 -1.041914 1.220441 -1.327677 39 1 0 -2.795761 0.047091 -2.527381 40 1 0 -5.987953 -1.412692 0.962384 41 1 0 -5.199611 -0.321593 -3.118670 42 1 0 -3.531438 2.262240 2.283734 43 1 0 3.077073 -1.351464 3.208458 44 1 0 -2.680683 4.500087 -1.122008 45 1 0 5.103971 -0.961258 2.277585 46 1 0 3.079627 -0.093491 -1.408860 47 1 0 7.235615 -0.248708 1.288006 48 1 0 5.233678 0.620722 -2.418680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429941 0.000000 3 F 8.735247 4.675535 0.000000 4 O 4.608826 4.267311 6.290359 0.000000 5 N 5.067135 3.590072 6.182226 2.933815 0.000000 6 N 2.560281 5.325520 8.705770 3.118498 4.790205 7 N 5.927987 4.716950 6.528862 2.779970 1.349082 8 N 7.147281 4.924156 6.333695 4.780945 2.188533 9 N 9.349037 12.825923 15.767176 9.522767 11.046483 10 C 3.857094 2.895985 5.667819 1.402589 2.473324 11 C 2.832665 3.101153 6.359232 2.388828 3.834250 12 C 3.665077 2.951955 6.380741 2.403897 1.447180 13 C 5.008231 2.370381 4.134545 2.416750 2.905478 14 C 3.915686 4.113246 6.383502 2.806020 5.017982 15 C 1.748711 4.142410 7.825693 3.020013 4.295938 16 C 5.219827 1.351877 3.588121 3.733422 3.453950 17 C 6.246791 3.614188 3.609651 2.743772 3.660499 18 C 2.536636 6.244749 9.960810 4.387884 5.635721 19 C 6.524270 2.333408 2.342486 4.863220 4.495274 20 C 7.390014 4.108630 2.353020 4.132121 4.656907 21 C 5.947549 3.769050 6.059584 4.199104 1.341949 22 C 1.711967 5.994761 10.134948 5.131841 5.853408 23 C 7.483948 3.589502 1.337793 4.990243 4.984958 24 C 3.977822 7.620234 11.117789 5.178958 6.583978 25 C 7.067947 5.335883 6.576434 4.017951 2.086814 26 C 4.704570 8.709274 12.421246 6.546683 7.713994 27 C 4.969549 8.043508 11.056057 4.891133 6.654202 28 C 6.078416 9.981944 13.523431 7.465401 8.727529 29 C 6.287437 9.404782 12.275959 6.059356 7.803026 30 C 6.763991 10.299998 13.462799 7.260753 8.772091 31 C 8.189151 11.689360 14.721556 8.484690 10.007218 32 H 2.771175 2.347680 6.058255 3.301316 4.101752 33 H 3.279918 3.887671 7.436092 2.584898 2.072613 34 H 3.390649 2.298053 6.351997 3.351414 2.058506 35 H 4.375462 4.965129 6.944600 2.514216 5.178659 36 H 4.786849 3.932804 5.451005 3.088240 5.164520 37 H 3.825512 4.624331 7.066273 3.836852 5.931793 38 H 5.200401 4.596739 6.392715 0.976322 2.441924 39 H 6.453563 4.490113 4.496864 2.319354 3.862088 40 H 6.927109 2.570884 2.606846 5.836095 5.194253 41 H 8.345643 5.192455 2.595332 4.753417 5.457019 42 H 5.849662 3.386167 6.079352 4.871505 2.131500 43 H 2.447903 6.803943 11.093729 6.175799 6.676124 44 H 8.004285 6.339005 7.069752 4.613559 3.127905 45 H 4.436943 8.684121 12.658758 7.045647 7.964517 46 H 4.894649 7.421902 10.131590 3.959391 5.995218 47 H 6.780630 10.840831 14.517538 8.505533 9.635958 48 H 7.110596 9.882529 12.395965 6.213060 8.106377 6 7 8 9 10 6 N 0.000000 7 N 5.076045 0.000000 8 N 6.944183 2.253803 0.000000 9 N 7.605098 10.652995 12.649865 0.000000 10 C 3.219761 2.971844 4.484042 10.357962 0.000000 11 C 2.491775 4.450181 5.925846 10.037607 1.560251 12 C 3.560700 2.423776 3.604929 10.390927 1.545683 13 C 4.661739 3.413566 4.376875 11.802330 1.533383 14 C 3.018285 5.374879 7.004345 10.083444 2.548245 15 C 1.296954 4.883740 6.482453 8.864026 2.551788 16 C 5.512569 4.289728 4.634831 12.902562 2.575383 17 C 5.488477 3.707321 4.706430 12.196284 2.545599 18 C 1.375811 5.972970 7.738593 6.862018 4.427768 19 C 6.842743 5.211848 5.178344 14.200095 3.864623 20 C 6.823631 4.730791 5.240704 13.550681 3.840645 21 C 6.036017 2.196824 1.321908 12.239084 3.590390 22 C 2.313000 6.458720 7.928442 7.772940 4.804343 23 C 7.386167 5.372002 5.440635 14.472747 4.330026 24 C 2.450739 6.681739 8.582011 5.392648 5.533318 25 C 6.385327 1.323068 1.352047 11.694314 4.115738 26 C 3.739549 7.862260 9.654409 4.830679 6.822987 27 C 2.824421 6.477628 8.557609 4.833366 5.586882 28 C 4.872928 8.715665 10.576020 3.508789 7.918802 29 C 4.208940 7.485246 9.581466 3.511291 6.877961 30 C 5.066115 8.551769 10.547304 2.591305 7.948079 31 C 6.461059 9.681042 11.682445 1.162248 9.264793 32 H 3.327530 4.963803 6.079086 10.931094 2.143288 33 H 2.939995 2.725277 4.166189 9.409494 2.157531 34 H 4.034896 3.299854 3.917333 11.068390 2.192959 35 H 2.782168 5.277328 7.149391 9.292609 2.821642 36 H 4.055088 5.497617 6.954265 11.043954 2.762716 37 H 3.255087 6.380690 7.965416 10.132212 3.498322 38 H 3.769572 1.929049 4.057153 9.677348 1.932007 39 H 5.258214 3.564515 4.956453 11.492170 2.703828 40 H 7.575508 6.043435 5.725270 15.040069 4.727885 41 H 7.566508 5.313055 5.835565 13.962487 4.710960 42 H 6.385468 3.225927 2.150441 12.848182 3.997247 43 H 3.356523 7.315593 8.669433 7.745188 5.823522 44 H 7.091447 2.102305 2.148093 11.855864 4.950862 45 H 4.102937 8.278272 9.914072 5.632489 7.118240 46 H 2.440840 5.731231 7.891398 5.654987 4.800000 47 H 5.840503 9.667086 11.452831 3.488472 8.900245 48 H 4.838906 7.619796 9.775554 3.493137 7.203146 11 12 13 14 15 11 C 0.000000 12 C 2.543998 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072696 0.000000 15 C 1.504156 2.897929 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834290 4.483818 17 C 3.561998 3.640714 1.396149 3.620063 4.910192 18 C 3.670693 4.427379 5.898379 4.273317 2.218157 19 C 4.437438 4.399724 2.449967 4.852068 5.820561 20 C 4.736075 4.805314 2.440511 4.677377 6.162070 21 C 4.891710 2.531991 3.599019 6.106027 5.423356 22 C 3.911301 4.563766 6.183126 4.754472 2.436720 23 C 5.067115 5.086684 2.796763 5.183734 6.521458 24 C 4.933954 5.543707 7.031985 5.322579 3.580381 25 C 5.633456 3.472784 4.210963 6.556565 6.140361 26 C 6.164376 6.685222 8.328168 6.595629 4.727015 27 C 5.209639 5.785288 7.039561 5.365087 4.114401 28 C 7.353955 7.809076 9.428921 7.668587 5.973146 29 C 6.571075 7.051255 8.307904 6.635140 5.499454 30 C 7.534307 7.974278 9.425663 7.691164 6.301630 31 C 8.908448 9.295285 10.723844 8.996594 7.712264 32 H 1.094813 2.819718 2.626502 2.152796 2.108504 33 H 2.798989 1.093196 3.462465 4.140367 2.573181 34 H 2.759435 1.090117 2.832212 4.230137 3.107010 35 H 2.161937 4.171011 3.544643 1.090888 2.736747 36 H 2.170837 4.236391 2.700600 1.093050 3.439774 37 H 2.163770 4.699066 4.013172 1.093083 2.718692 38 H 3.217834 2.404950 2.735701 3.771423 3.741292 39 H 3.746716 3.873320 2.128293 3.621146 4.934125 40 H 5.150161 5.083100 3.426089 5.633042 6.461766 41 H 5.619026 5.714858 3.426162 5.380460 7.020263 42 H 5.078960 2.872486 3.903537 6.380787 5.604753 43 H 4.946233 5.441173 7.184538 5.796164 3.496981 44 H 6.482102 4.455649 5.010272 7.272323 6.979272 45 H 6.352382 6.867381 8.598831 6.902582 4.858210 46 H 4.552325 5.179522 6.189198 4.603500 3.702332 47 H 8.295289 8.715189 10.415131 8.644100 6.871674 48 H 7.033795 7.480544 8.555422 6.964871 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631911 6.808526 0.000000 19 C 1.384410 2.782277 7.990663 0.000000 20 C 2.757059 1.390845 8.142823 2.423865 0.000000 21 C 3.720255 4.288975 6.806511 4.479013 4.968671 22 C 6.648100 7.285498 1.372740 7.999741 8.550145 23 C 2.367920 2.385909 8.639035 1.386728 1.385781 24 C 7.903819 7.786318 1.469629 9.254904 9.154907 25 C 4.861535 4.328661 7.237707 5.529124 5.053352 26 C 9.117604 9.145222 2.510049 10.482694 10.510236 27 C 8.097894 7.561339 2.478922 9.399738 8.933402 28 C 10.310552 10.136682 3.778513 11.668262 11.514816 29 C 9.417305 8.728027 3.758380 10.701985 10.089641 30 C 10.450965 9.955821 4.270741 11.773974 11.330047 31 C 11.795419 11.172358 5.699778 13.103921 12.536802 32 H 2.737319 3.840777 4.307102 3.963149 4.805912 33 H 4.134277 4.488500 3.602803 5.466094 5.744434 34 H 2.891715 4.130444 4.755193 4.170785 5.125241 35 H 4.566268 3.837905 4.079917 5.586717 4.992797 36 H 3.377566 2.988440 5.339516 4.157698 3.834883 37 H 4.549284 4.619443 4.296278 5.509144 5.565866 38 H 4.019693 2.911171 4.912668 5.076488 4.230153 39 H 3.350049 1.084237 6.598180 3.866424 2.150025 40 H 2.152633 3.865596 8.642447 1.083369 3.409815 41 H 3.841041 2.165656 8.912958 3.399102 1.084079 42 H 3.644320 4.777258 7.078239 4.330063 5.335767 43 H 7.566073 8.324844 2.218450 8.906858 9.576069 44 H 5.749569 4.879511 7.945218 6.311845 5.509623 45 H 9.243659 9.539407 2.743477 10.610953 10.878286 46 H 7.330804 6.597803 2.663345 8.588015 7.958778 47 H 11.244261 11.168497 4.655468 12.610651 12.545283 48 H 9.755229 8.808425 4.626447 10.985216 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859658 0.000000 23 C 5.029996 8.838844 0.000000 24 C 7.794454 2.538645 9.791050 0.000000 25 C 2.086570 7.652995 5.590037 7.924408 0.000000 26 C 8.852552 3.030025 11.093485 1.402127 9.055782 27 C 7.935925 3.772586 9.744810 1.401826 7.709326 28 C 9.883892 4.412452 12.195316 2.423649 9.872817 29 C 9.069193 4.954923 10.977503 2.423791 8.649323 30 C 9.987013 5.218166 12.148547 2.801345 9.692371 31 C 11.210787 6.623671 13.417949 4.230402 10.765178 32 H 4.929375 4.213959 4.829991 5.685376 6.023668 33 H 3.208285 3.810970 6.127738 4.619690 3.868348 34 H 2.646652 4.575534 5.115127 6.014813 4.133101 35 H 6.382256 4.856894 5.738650 4.878555 6.504969 36 H 6.127459 5.779509 4.325429 6.384917 6.556331 37 H 6.989418 4.637620 5.936488 5.353132 7.577074 38 H 3.679612 5.651664 5.129469 5.596179 3.147044 39 H 4.684192 7.266574 3.374083 7.406552 4.284268 40 H 4.983967 8.500532 2.161516 9.970607 6.271259 41 H 5.760255 9.423693 2.143443 9.829103 5.527634 42 H 1.081255 6.924609 5.119712 8.182782 3.146343 43 H 7.595587 1.080581 9.809711 2.947930 8.457573 44 H 3.131922 8.474922 6.178991 8.490988 1.081304 45 H 9.020281 2.734645 11.339591 2.163448 9.450573 46 H 7.315496 4.032619 8.835647 2.144818 6.981832 47 H 10.746541 5.075063 13.187779 3.407519 10.795481 48 H 9.384082 5.896527 11.128779 3.407726 8.735185 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133309 8.072624 7.511678 8.386587 33 H 5.709720 4.911469 6.804904 6.148253 6.998902 34 H 7.048131 6.464086 8.263981 7.770472 8.588440 35 H 6.211564 4.667568 7.149922 5.852213 7.001089 36 H 7.676300 6.349173 8.732430 7.586852 8.698726 37 H 6.506725 5.546966 7.603108 6.796173 7.734646 38 H 6.924799 5.236837 7.774002 6.310325 7.511352 39 H 8.794853 7.002198 9.678307 8.076353 9.363721 40 H 11.139564 10.224095 12.374181 11.553783 12.569780 41 H 11.209334 9.477717 12.141192 10.556072 11.849059 42 H 9.172659 8.486562 10.285181 9.676460 10.519656 43 H 2.924132 4.318464 4.259325 5.319251 5.300014 44 H 9.621249 8.125377 10.326165 8.942921 10.019191 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786680 0.000000 33 H 8.314797 3.267286 0.000000 34 H 9.949018 2.606444 1.780764 0.000000 35 H 8.242589 3.058884 4.237506 4.730082 0.000000 36 H 9.976756 2.501387 4.709209 4.529981 1.776824 37 H 9.043432 2.479271 4.850785 4.872645 1.774744 38 H 8.676812 4.031683 2.579983 3.457964 3.467096 39 H 10.511520 4.295902 4.523061 4.587535 3.519208 40 H 13.926497 4.492670 6.144099 4.649950 6.461730 41 H 12.992850 5.783563 6.598874 6.127105 5.550961 42 H 11.790191 4.886893 3.595779 2.547123 6.814305 43 H 6.634982 5.148144 4.651368 5.356387 5.914026 44 H 10.994352 6.956062 4.761087 5.185180 7.101980 45 H 4.581163 6.839933 5.913861 7.067245 6.678361 46 H 4.599323 5.561079 4.423910 5.957738 3.807864 47 H 2.672070 8.952577 7.694177 9.104352 8.170297 48 H 2.674057 8.040055 6.640214 8.296550 6.069070 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972020 4.807055 0.000000 39 H 3.126643 4.676653 2.427349 0.000000 40 H 4.968853 6.162090 6.053187 4.949699 0.000000 41 H 4.497195 6.266461 4.782465 2.502807 4.297323 42 H 6.391049 7.161960 4.508366 5.347423 4.613627 43 H 6.816732 5.600442 6.645093 8.327424 9.339341 44 H 7.239610 8.323977 3.672049 4.670920 7.088277 45 H 7.989384 6.720071 7.451820 9.301088 11.178744 46 H 5.514482 4.932047 4.326674 5.982561 9.464888 47 H 9.719788 8.518059 8.804413 10.736536 13.278692 48 H 7.830898 7.208592 6.397891 8.050638 11.895015 41 42 43 44 45 41 H 0.000000 42 H 6.216507 0.000000 43 H 10.468843 7.588570 0.000000 44 H 5.794847 4.163030 9.281451 0.000000 45 H 11.648714 9.217444 2.264310 10.098731 0.000000 46 H 8.457025 7.930379 4.785617 7.373223 4.294283 47 H 13.193141 11.100711 4.711441 11.255763 2.455790 48 H 10.499118 10.081396 6.340752 8.908869 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301533 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757861 0.0627450 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6989787449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000003 0.000003 Rot= 1.000000 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3080 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2429 776. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000001506 -0.000000726 2 9 0.000000186 -0.000001208 -0.000000136 3 9 -0.000000128 0.000000357 -0.000000225 4 8 -0.000000022 0.000000679 0.000000463 5 7 0.000000060 0.000000010 0.000001222 6 7 -0.000000247 -0.000000330 -0.000000484 7 7 -0.000000596 -0.000000210 0.000001494 8 7 -0.000000623 -0.000001153 0.000002232 9 7 -0.000000318 0.000001304 0.000000162 10 6 -0.000000177 0.000000071 -0.000000149 11 6 0.000000309 -0.000000514 -0.000000912 12 6 0.000000099 -0.000000837 0.000000582 13 6 0.000000009 0.000000004 0.000000289 14 6 -0.000000092 0.000000686 -0.000001089 15 6 0.000000062 0.000000043 -0.000001077 16 6 0.000000411 -0.000000294 -0.000000692 17 6 -0.000000086 0.000000770 0.000000125 18 6 0.000000551 -0.000000366 -0.000000425 19 6 -0.000000335 -0.000000460 -0.000000516 20 6 0.000000072 0.000000903 -0.000000038 21 6 -0.000000267 -0.000000661 0.000001675 22 6 -0.000000040 -0.000001032 -0.000000893 23 6 0.000000061 0.000000158 0.000000453 24 6 -0.000000067 -0.000000105 -0.000000566 25 6 0.000000627 0.000000211 0.000002464 26 6 0.000000008 -0.000000310 -0.000000630 27 6 0.000000020 0.000000547 -0.000000063 28 6 0.000000070 0.000000079 -0.000000767 29 6 -0.000000067 0.000001075 -0.000000109 30 6 -0.000000159 0.000000593 0.000000055 31 6 0.000000174 0.000001194 -0.000000224 32 1 0.000000171 -0.000000716 -0.000000911 33 1 0.000000046 -0.000000677 0.000000573 34 1 0.000000093 -0.000001043 0.000000417 35 1 0.000000013 0.000000866 -0.000001103 36 1 0.000000072 0.000000601 -0.000001331 37 1 0.000000207 0.000000227 -0.000001875 38 1 -0.000000217 0.000000667 0.000000719 39 1 -0.000000223 0.000001210 0.000000206 40 1 0.000000210 -0.000000853 -0.000000333 41 1 -0.000000155 0.000001389 0.000000184 42 1 0.000000046 -0.000001482 0.000001487 43 1 0.000000217 -0.000001631 -0.000000877 44 1 -0.000000432 0.000000509 0.000002678 45 1 0.000000227 -0.000000967 -0.000000724 46 1 -0.000000134 0.000000942 -0.000000232 47 1 0.000000070 -0.000000313 -0.000000487 48 1 -0.000000164 0.000001573 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 RMS 0.000000751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000096 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= 4.50D-11 DEPred=-4.99D-11 R=-9.02D-01 Trust test=-9.02D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.73813122D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45955 0.54045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30458 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D101 -3.13594 -0.00000 -0.00000 0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 0.00000 -0.00000 0.01397 D103 0.00488 -0.00000 -0.00000 0.00000 -0.00000 0.00488 D104 -3.12839 0.00000 -0.00000 0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 -0.00000 0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000050 0.000004 NO Predicted change in Energy=-5.272222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721257 2.571820 2 9 0 -3.563304 -1.081505 1.750259 3 9 0 -7.003148 -1.086610 -1.416454 4 8 0 -0.861109 0.263009 -1.266421 5 7 0 -2.108788 2.032588 0.713266 6 7 0 1.543379 -1.030783 0.240099 7 7 0 -1.804674 2.730433 -0.400534 8 7 0 -3.487963 3.731867 0.714498 9 7 0 8.626440 0.976621 -1.667278 10 6 0 -1.548772 -0.219162 -0.143084 11 6 0 -0.888390 -1.573943 0.260458 12 6 0 -1.411874 0.799740 1.011141 13 6 0 -3.027572 -0.455755 -0.472382 14 6 0 -0.801922 -2.522867 -0.935998 15 6 0 0.473207 -1.397047 0.874662 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506025 -0.265232 -1.770078 18 6 0 2.642916 -0.977246 1.065332 19 6 0 -5.298927 -1.091087 0.190670 20 6 0 -4.839359 -0.472338 -2.107387 21 6 0 -3.115101 2.640406 1.360350 22 6 0 2.394473 -1.319069 2.371413 23 6 0 -5.715843 -0.882086 -1.115282 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661441 3.737621 -0.355484 26 6 0 5.118843 -0.609059 1.251257 27 6 0 3.995104 -0.122708 -0.828449 28 6 0 6.325093 -0.212474 0.699462 29 6 0 5.196982 0.275501 -1.390843 30 6 0 6.371534 0.234054 -0.628599 31 6 0 7.614820 0.643493 -1.202013 32 1 0 -1.536543 -2.017190 1.023377 33 1 0 -0.351216 1.024849 1.150452 34 1 0 -1.821699 0.405575 1.941212 35 1 0 -0.139624 -2.106769 -1.696432 36 1 0 -1.790440 -2.680092 -1.375169 37 1 0 -0.406722 -3.491411 -0.618870 38 1 0 -1.041923 1.220486 -1.327639 39 1 0 -2.795741 0.047124 -2.527376 40 1 0 -5.987951 -1.412732 0.962342 41 1 0 -5.199579 -0.321586 -3.118694 42 1 0 -3.531524 2.262184 2.283742 43 1 0 3.077078 -1.351399 3.208468 44 1 0 -2.680755 4.500103 -1.121948 45 1 0 5.103977 -0.961191 2.277601 46 1 0 3.079655 -0.093561 -1.408889 47 1 0 7.235629 -0.248694 1.288003 48 1 0 5.233714 0.620600 -2.418727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067109 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705770 3.118504 4.790245 7 N 5.927958 4.716944 6.528862 2.779974 1.349082 8 N 7.147258 4.924128 6.333657 4.780939 2.188533 9 N 9.349039 12.825962 15.767177 9.522789 11.046591 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665053 2.951953 6.380743 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383485 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295944 16 C 5.219832 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387881 5.635756 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947528 3.769023 6.059555 4.199098 1.341949 22 C 1.711967 5.994779 10.134953 5.131825 5.853410 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620261 11.117791 5.178963 6.584036 25 C 7.067920 5.335868 6.576418 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546681 7.714038 27 C 4.969549 8.043541 11.056058 4.891155 6.654298 28 C 6.078417 9.981973 13.523433 7.465406 8.727591 29 C 6.287438 9.404817 12.275960 6.059381 7.803134 30 C 6.763993 10.300032 13.462800 7.260770 8.772182 31 C 8.189153 11.689396 14.721557 8.484710 10.007319 32 H 2.771178 2.347685 6.058262 3.301317 4.101747 33 H 3.279889 3.887673 7.436092 2.584892 2.072613 34 H 3.390627 2.298055 6.352005 3.351413 2.058506 35 H 4.375477 4.965121 6.944572 2.514219 5.178661 36 H 4.786860 3.932788 5.450983 3.088256 5.164518 37 H 3.825537 4.624330 7.066262 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319356 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457017 42 H 5.849644 3.386129 6.079313 4.871497 2.131500 43 H 2.447902 6.803961 11.093736 6.175781 6.676122 44 H 8.004257 6.338991 7.069737 4.613561 3.127904 45 H 4.436945 8.684142 12.658762 7.045637 7.964536 46 H 4.894649 7.421937 10.131590 3.959426 5.995330 47 H 6.780631 10.840858 14.517541 8.505533 9.636010 48 H 7.110597 9.882567 12.395964 6.213095 8.106505 6 7 8 9 10 6 N 0.000000 7 N 5.076082 0.000000 8 N 6.944227 2.253803 0.000000 9 N 7.605097 10.653104 12.650019 0.000000 10 C 3.219776 2.971847 4.484032 10.357992 0.000000 11 C 2.491774 4.450184 5.925838 10.037606 1.560251 12 C 3.560736 2.423776 3.604929 10.391004 1.545683 13 C 4.661746 3.413566 4.376851 11.802350 1.533383 14 C 3.018271 5.374885 7.004331 10.083412 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289724 4.634799 12.902587 2.575382 17 C 5.488476 3.707324 4.706404 12.196289 2.545599 18 C 1.375811 5.972998 7.738638 6.862019 4.427777 19 C 6.842750 5.211846 5.178308 14.200113 3.864623 20 C 6.823628 4.730793 5.240673 13.550680 3.840644 21 C 6.036061 2.196824 1.321908 12.239220 3.590380 22 C 2.313000 6.458714 7.928454 7.772942 4.804339 23 C 7.386168 5.372001 5.440598 14.472753 4.330026 24 C 2.450739 6.681793 8.582088 5.392648 5.533335 25 C 6.385367 1.323068 1.352047 11.694451 4.115735 26 C 3.739550 7.862297 9.654474 4.830679 6.822998 27 C 2.824420 6.477727 8.557729 4.833367 5.586912 28 C 4.872928 8.715722 10.576111 3.508789 7.918818 29 C 4.208938 7.485358 9.581607 3.511292 6.877993 30 C 5.066115 8.551859 10.547430 2.591305 7.948105 31 C 6.461059 9.681145 11.682588 1.162248 9.264822 32 H 3.327528 4.963803 6.079071 10.931091 2.143289 33 H 2.940044 2.725273 4.166195 9.409583 2.157530 34 H 4.034930 3.299853 3.917332 11.068464 2.192961 35 H 2.782158 5.277335 7.149380 9.292579 2.821640 36 H 4.055079 5.497626 6.954244 11.043924 2.762718 37 H 3.255060 6.380696 7.965404 10.132151 3.498323 38 H 3.769589 1.929055 4.057151 9.677400 1.932008 39 H 5.258210 3.564522 4.956435 11.492169 2.703829 40 H 7.575517 6.043430 5.725231 15.040091 4.727884 41 H 7.566501 5.313058 5.835535 13.962476 4.710960 42 H 6.385511 3.225928 2.150441 12.848320 3.997233 43 H 3.356522 7.315582 8.669443 7.745192 5.823517 44 H 7.091486 2.102305 2.148093 11.856010 4.950860 45 H 4.102939 8.278282 9.914107 5.632489 7.118243 46 H 2.440838 5.731351 7.891532 5.654987 4.800038 47 H 5.840503 9.667132 11.452912 3.488472 8.900257 48 H 4.838904 7.619935 9.775721 3.493138 7.203185 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898385 4.273310 2.218158 19 C 4.437438 4.399724 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162067 21 C 4.891702 2.531991 3.598997 6.106013 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543754 7.031995 5.322562 3.580381 25 C 5.633455 3.472783 4.210952 6.556562 6.140366 26 C 6.164376 6.685256 8.328176 6.595620 4.727016 27 C 5.209636 5.785362 7.039579 5.365052 4.114399 28 C 7.353955 7.809122 9.428931 7.668572 5.973146 29 C 6.571072 7.051335 8.307923 6.635103 5.499452 30 C 7.534306 7.974345 9.425679 7.691136 6.301630 31 C 8.908447 9.295358 10.723862 8.996563 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832217 4.230136 3.107019 35 H 2.161937 4.171015 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078948 2.872485 3.903509 6.380765 5.604761 43 H 4.946233 5.441171 7.184538 5.796170 3.496981 44 H 6.482103 4.455649 5.010264 7.272323 6.979276 45 H 6.352384 6.867395 8.598834 6.902586 4.858213 46 H 4.552321 5.179610 6.189220 4.603454 3.702330 47 H 8.295289 8.715227 10.415139 8.644089 6.871675 48 H 7.033791 7.480637 8.555445 6.964824 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720226 4.288954 6.806556 4.478982 4.968646 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154905 25 C 4.861520 4.328651 7.237741 5.529107 5.053340 26 C 9.117619 9.145219 2.510049 10.482706 10.510232 27 C 8.097915 7.561343 2.478921 9.399753 8.933401 28 C 10.310569 10.136681 3.778513 11.668276 11.514813 29 C 9.417328 8.728032 3.758380 10.702002 10.089640 30 C 10.450987 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172362 5.699779 13.103938 12.536800 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602841 5.466096 5.744433 34 H 2.891721 4.130449 4.755223 4.170792 5.125248 35 H 4.566252 3.837882 4.079913 5.586696 4.992770 36 H 3.377548 2.988433 5.339511 4.157676 3.834869 37 H 4.549279 4.619436 4.296260 5.509136 5.565856 38 H 4.019691 2.911170 4.912675 5.076486 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644281 4.777231 7.078287 4.330021 5.335734 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749555 4.879503 7.945251 6.311829 5.509613 45 H 9.243671 9.539402 2.743478 10.610964 10.878282 46 H 7.330827 6.597811 2.663345 8.588031 7.958778 47 H 11.244277 11.168495 4.655468 12.610664 12.545279 48 H 9.755255 8.808433 4.626447 10.985233 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029967 8.838848 0.000000 24 C 7.794527 2.538645 9.791053 0.000000 25 C 2.086570 7.652996 5.590022 7.924473 0.000000 26 C 8.852613 3.030026 11.093488 1.402127 9.055831 27 C 7.936035 3.772587 9.744815 1.401826 7.709438 28 C 9.883975 4.412454 12.195320 2.423649 9.872890 29 C 9.069320 4.954925 10.977509 2.423791 8.649454 30 C 9.987126 5.218168 12.148552 2.801346 9.692482 31 C 11.210913 6.623674 13.417955 4.230403 10.765305 32 H 4.929360 4.213960 4.829998 5.685374 6.023662 33 H 3.208292 3.810972 6.127738 4.619750 3.868348 34 H 2.646651 4.575540 5.115134 6.014858 4.133100 35 H 6.382245 4.856901 5.738624 4.878542 6.504967 36 H 6.127437 5.779512 4.325408 6.384904 6.556328 37 H 6.989406 4.637624 5.936478 5.353098 7.577072 38 H 3.679610 5.651650 5.129467 5.596201 3.147045 39 H 4.684178 7.266563 3.374083 7.406546 4.284264 40 H 4.983934 8.500546 2.161516 9.970623 6.271241 41 H 5.760233 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924630 5.119673 8.182858 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457569 44 H 3.131922 8.474920 6.178977 8.491052 1.081304 45 H 9.020315 2.734646 11.339595 2.163448 9.450592 46 H 7.315617 4.032621 8.835653 2.144818 6.981962 47 H 10.746616 5.075064 13.187783 3.407519 10.795544 48 H 9.384229 5.896529 11.128785 3.407726 8.735346 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709761 4.911562 6.804959 6.148350 6.998982 34 H 7.048166 6.464155 8.264027 7.770546 8.588504 35 H 6.211561 4.667534 7.149911 5.852176 7.001064 36 H 7.676294 6.349144 8.732417 7.586820 8.698703 37 H 6.506704 5.546905 7.603076 6.796107 7.734593 38 H 6.924809 5.236888 7.774023 6.310382 7.511394 39 H 8.794844 7.002197 9.678300 8.076353 9.363718 40 H 11.139580 10.224113 12.374198 11.553802 12.569799 41 H 11.209324 9.477709 12.141181 10.556063 11.849049 42 H 9.172727 8.486670 10.285270 9.676585 10.519772 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621298 8.125491 10.326239 8.943059 10.019306 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314882 3.267285 0.000000 34 H 9.949089 2.606439 1.780764 0.000000 35 H 8.242561 3.058884 4.237518 4.730085 0.000000 36 H 9.976729 2.501385 4.709216 4.529978 1.776824 37 H 9.043375 2.479274 4.850792 4.872646 1.774743 38 H 8.676860 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587541 3.519187 40 H 13.926517 4.492675 6.144100 4.649955 6.461710 41 H 12.992839 5.783568 6.598872 6.127111 5.550932 42 H 11.790320 4.886871 3.595789 2.547121 6.814288 43 H 6.634987 5.148145 4.651364 5.356389 5.914035 44 H 10.994486 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913878 7.067262 6.678371 46 H 4.599323 5.561074 4.424019 5.957817 3.807814 47 H 2.672071 8.952576 7.694222 9.104391 8.170291 48 H 2.674057 8.040050 6.640324 8.296635 6.069022 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126646 4.676648 2.427350 0.000000 40 H 4.968828 6.162082 6.053185 4.949699 0.000000 41 H 4.497183 6.266450 4.782464 2.502806 4.297323 42 H 6.391016 7.161941 4.508362 5.347404 4.613582 43 H 6.816736 5.600449 6.645076 8.327411 9.339357 44 H 7.239611 8.323977 3.672052 4.670917 7.088260 45 H 7.989389 6.720071 7.451815 9.301077 11.178759 46 H 5.514445 4.931971 4.326745 5.982565 9.464905 47 H 9.719779 8.518034 8.804427 10.736527 13.278709 48 H 7.830858 7.208512 6.397965 8.050642 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468837 7.588591 0.000000 44 H 5.794838 4.163030 9.281444 0.000000 45 H 11.648706 9.217487 2.264309 10.098748 0.000000 46 H 8.457017 7.930495 4.785619 7.373357 4.294283 47 H 13.193131 11.100792 4.711443 11.255825 2.455789 48 H 10.499108 10.081538 6.340756 8.909040 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980306287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3126 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3182 626. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000316 -0.000001267 -0.000000978 2 9 0.000000125 -0.000001136 -0.000000483 3 9 -0.000000086 0.000000357 -0.000000142 4 8 -0.000000064 0.000000632 0.000000264 5 7 -0.000000012 -0.000000602 0.000001269 6 7 -0.000000006 0.000000054 -0.000000676 7 7 -0.000000166 0.000000069 0.000001776 8 7 0.000000002 -0.000000455 0.000002269 9 7 -0.000000210 0.000001406 0.000000104 10 6 -0.000000065 -0.000000013 0.000000006 11 6 0.000000107 -0.000000193 -0.000000722 12 6 -0.000000040 -0.000000622 0.000000571 13 6 -0.000000078 0.000000038 0.000000047 14 6 0.000000065 0.000000439 -0.000001246 15 6 0.000000043 -0.000000608 -0.000000699 16 6 0.000000155 -0.000000500 -0.000000079 17 6 -0.000000055 0.000000743 0.000000149 18 6 0.000000198 -0.000000464 -0.000000432 19 6 0.000000149 -0.000000404 -0.000000183 20 6 -0.000000093 0.000000877 0.000000026 21 6 -0.000000080 -0.000000969 0.000001590 22 6 0.000000175 -0.000001231 -0.000000827 23 6 -0.000000023 0.000000268 -0.000000065 24 6 0.000000058 -0.000000056 -0.000000463 25 6 -0.000000488 0.000000055 0.000002194 26 6 0.000000147 -0.000000409 -0.000000563 27 6 -0.000000043 0.000000692 -0.000000295 28 6 0.000000028 -0.000000063 -0.000000357 29 6 -0.000000160 0.000001067 -0.000000167 30 6 -0.000000131 0.000000670 -0.000000133 31 6 0.000000093 0.000001123 -0.000000152 32 1 0.000000183 -0.000000621 -0.000000975 33 1 0.000000028 -0.000000659 0.000000627 34 1 0.000000098 -0.000001159 0.000000372 35 1 0.000000037 0.000000913 -0.000001113 36 1 0.000000072 0.000000637 -0.000001298 37 1 0.000000162 0.000000305 -0.000001823 38 1 -0.000000166 0.000000649 0.000000759 39 1 -0.000000152 0.000001206 0.000000222 40 1 0.000000119 -0.000000867 -0.000000364 41 1 -0.000000179 0.000001388 0.000000168 42 1 0.000000013 -0.000001454 0.000001503 43 1 0.000000242 -0.000001579 -0.000000898 44 1 -0.000000316 0.000000432 0.000002668 45 1 0.000000187 -0.000000960 -0.000000789 46 1 -0.000000113 0.000000943 -0.000000200 47 1 0.000000098 -0.000000299 -0.000000519 48 1 -0.000000176 0.000001629 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000041 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -4.09D-11 DEPred=-5.27D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.34489658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65633 0.34367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 R36 2.61875 0.00000 -0.00000 0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 0.00000 -0.00000 2.05068 R45 2.61805 0.00000 -0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 0.00000 -0.00000 0.00000 -0.00000 2.04996 R49 2.64717 0.00000 -0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 -0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 -0.00000 0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 0.00000 1.90502 A11 1.93251 0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 -0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 -0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 -0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 -0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 -0.00000 0.00000 -0.00000 1.94492 A26 1.90761 0.00000 -0.00000 0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 0.00000 2.02965 A30 1.92087 0.00000 -0.00000 0.00000 -0.00000 1.92087 A31 1.93094 0.00000 -0.00000 0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 0.00000 -0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 -0.00000 0.00000 2.04242 A41 2.15838 0.00000 -0.00000 0.00000 -0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 0.00000 2.13368 A43 2.05333 0.00000 -0.00000 0.00000 -0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 -0.00000 0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 -0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 -0.00000 0.00000 2.11131 A50 2.12273 -0.00000 -0.00000 0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 -0.00000 0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.852260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721279 2.571816 2 9 0 -3.563300 -1.081496 1.750264 3 9 0 -7.003156 -1.086601 -1.416437 4 8 0 -0.861111 0.262994 -1.266431 5 7 0 -2.108774 2.032587 0.713252 6 7 0 1.543376 -1.030787 0.240099 7 7 0 -1.804663 2.730424 -0.400553 8 7 0 -3.487937 3.731877 0.714485 9 7 0 8.626429 0.976659 -1.667262 10 6 0 -1.548771 -0.219169 -0.143089 11 6 0 -0.888393 -1.573951 0.260457 12 6 0 -1.411865 0.799738 1.011130 13 6 0 -3.027573 -0.455758 -0.472381 14 6 0 -0.801928 -2.522878 -0.935997 15 6 0 0.473205 -1.397057 0.874661 16 6 0 -3.961895 -0.872434 0.475514 17 6 0 -3.506030 -0.265239 -1.770076 18 6 0 2.642913 -0.977255 1.065332 19 6 0 -5.298928 -1.091077 0.190682 20 6 0 -4.839366 -0.472342 -2.107380 21 6 0 -3.115078 2.640416 1.360341 22 6 0 2.394471 -1.319087 2.371411 23 6 0 -5.715849 -0.882081 -1.115270 24 6 0 3.936040 -0.568146 0.499414 25 6 0 -2.661423 3.737619 -0.355503 26 6 0 5.118842 -0.609076 1.251254 27 6 0 3.995095 -0.122685 -0.828439 28 6 0 6.325090 -0.212481 0.699463 29 6 0 5.196971 0.275534 -1.390829 30 6 0 6.371526 0.234072 -0.628590 31 6 0 7.614811 0.643522 -1.202000 32 1 0 -1.536547 -2.017194 1.023377 33 1 0 -0.351206 1.024842 1.150438 34 1 0 -1.821689 0.405578 1.941205 35 1 0 -0.139628 -2.106785 -1.696432 36 1 0 -1.790446 -2.680100 -1.375168 37 1 0 -0.406732 -3.491423 -0.618865 38 1 0 -1.041921 1.220472 -1.327653 39 1 0 -2.795747 0.047110 -2.527379 40 1 0 -5.987951 -1.412716 0.962358 41 1 0 -5.199589 -0.321593 -3.118687 42 1 0 -3.531498 2.262202 2.283738 43 1 0 3.077077 -1.351421 3.208466 44 1 0 -2.680736 4.500097 -1.121970 45 1 0 5.103978 -0.961228 2.277591 46 1 0 3.079644 -0.093526 -1.408875 47 1 0 7.235628 -0.248712 1.288000 48 1 0 5.233701 0.620653 -2.418707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608812 4.267310 6.290360 0.000000 5 N 5.067120 3.590063 6.182223 2.933815 0.000000 6 N 2.560281 5.325533 8.705770 3.118503 4.790233 7 N 5.927970 4.716943 6.528862 2.779973 1.349082 8 N 7.147268 4.924132 6.333666 4.780941 2.188533 9 N 9.349038 12.825949 15.767177 9.522783 11.046557 10 C 3.857085 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101156 6.359230 2.388828 3.834250 12 C 3.665063 2.951953 6.380743 2.403895 1.447180 13 C 5.008229 2.370380 4.134545 2.416750 2.905474 14 C 3.915695 4.113242 6.383490 2.806024 5.017981 15 C 1.748712 4.142418 7.825693 3.020007 4.295943 16 C 5.219831 1.351878 3.588121 3.733421 3.453943 17 C 6.246787 3.614188 3.609651 2.743772 3.660499 18 C 2.536637 6.244764 9.960812 4.387883 5.635747 19 C 6.524275 2.333408 2.342486 4.863220 4.495269 20 C 7.390012 4.108629 2.353020 4.132122 4.656906 21 C 5.947537 3.769028 6.059562 4.199100 1.341949 22 C 1.711967 5.994773 10.134951 5.131831 5.853412 23 C 7.483950 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620252 11.117791 5.178963 6.584019 25 C 7.067931 5.335869 6.576422 4.017951 2.086813 26 C 4.704571 8.709292 12.421249 6.546684 7.714030 27 C 4.969549 8.043529 11.056057 4.891147 6.654264 28 C 6.078417 9.981964 13.523433 7.465406 8.727576 29 C 6.287438 9.404805 12.275959 6.059372 7.803096 30 C 6.763992 10.300020 13.462800 7.260765 8.772154 31 C 8.189153 11.689384 14.721557 8.484704 10.007287 32 H 2.771177 2.347684 6.058259 3.301317 4.101749 33 H 3.279902 3.887672 7.436092 2.584893 2.072613 34 H 3.390635 2.298054 6.352004 3.351413 2.058506 35 H 4.375472 4.965125 6.944580 2.514218 5.178660 36 H 4.786856 3.932795 5.450989 3.088251 5.164519 37 H 3.825528 4.624332 7.066265 3.836854 5.931793 38 H 5.200387 4.596736 6.392714 0.976322 2.441926 39 H 6.453557 4.490113 4.496863 2.319356 3.862090 40 H 6.927117 2.570883 2.606847 5.836095 5.194245 41 H 8.345641 5.192454 2.595332 4.753418 5.457019 42 H 5.849651 3.386136 6.079324 4.871499 2.131500 43 H 2.447902 6.803955 11.093734 6.175788 6.676125 44 H 8.004269 6.338993 7.069740 4.613561 3.127905 45 H 4.436945 8.684138 12.658762 7.045644 7.964539 46 H 4.894649 7.421923 10.131589 3.959412 5.995287 47 H 6.780631 10.840851 14.517541 8.505536 9.636001 48 H 7.110596 9.882553 12.395964 6.213082 8.106458 6 7 8 9 10 6 N 0.000000 7 N 5.076072 0.000000 8 N 6.944214 2.253803 0.000000 9 N 7.605098 10.653071 12.649972 0.000000 10 C 3.219771 2.971846 4.484034 10.357982 0.000000 11 C 2.491774 4.450183 5.925840 10.037606 1.560251 12 C 3.560725 2.423776 3.604929 10.390979 1.545683 13 C 4.661744 3.413565 4.376857 11.802344 1.533383 14 C 3.018275 5.374883 7.004334 10.083423 2.548245 15 C 1.296953 4.883743 6.482458 8.864026 2.551788 16 C 5.512577 4.289724 4.634805 12.902578 2.575382 17 C 5.488476 3.707323 4.706412 12.196288 2.545599 18 C 1.375811 5.972992 7.738626 6.862019 4.427775 19 C 6.842748 5.211845 5.178315 14.200108 3.864622 20 C 6.823629 4.730792 5.240681 13.550680 3.840645 21 C 6.036047 2.196824 1.321908 12.239177 3.590382 22 C 2.313000 6.458719 7.928453 7.772942 4.804341 23 C 7.386168 5.372001 5.440607 14.472751 4.330026 24 C 2.450739 6.681779 8.582067 5.392648 5.533330 25 C 6.385356 1.323068 1.352047 11.694409 4.115736 26 C 3.739550 7.862292 9.654461 4.830679 6.822996 27 C 2.824421 6.477693 8.557688 4.833367 5.586901 28 C 4.872928 8.715710 10.576090 3.508789 7.918814 29 C 4.208939 7.485320 9.581560 3.511292 6.877981 30 C 5.066115 8.551832 10.547392 2.591305 7.948097 31 C 6.461059 9.681114 11.682545 1.162248 9.264813 32 H 3.327529 4.963803 6.079075 10.931092 2.143289 33 H 2.940029 2.725274 4.166194 9.409553 2.157530 34 H 4.034918 3.299853 3.917332 11.068439 2.192960 35 H 2.782162 5.277333 7.149382 9.292590 2.821640 36 H 4.055082 5.497623 6.954249 11.043934 2.762718 37 H 3.255068 6.380694 7.965407 10.132171 3.498323 38 H 3.769585 1.929053 4.057151 9.677384 1.932008 39 H 5.258211 3.564521 4.956442 11.492170 2.703829 40 H 7.575514 6.043430 5.725238 15.040084 4.727884 41 H 7.566503 5.313058 5.835544 13.962480 4.710960 42 H 6.385497 3.225927 2.150441 12.848276 3.997236 43 H 3.356522 7.315590 8.669444 7.745191 5.823520 44 H 7.091476 2.102305 2.148093 11.855966 4.950861 45 H 4.102938 8.278289 9.914108 5.632489 7.118245 46 H 2.440839 5.731305 7.891482 5.654988 4.800023 47 H 5.840503 9.667126 11.452897 3.488472 8.900256 48 H 4.838905 7.619885 9.775662 3.493138 7.203170 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897934 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483822 17 C 3.561996 3.640716 1.396149 3.620054 4.910189 18 C 3.670694 4.427400 5.898384 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852059 5.820564 20 C 4.736072 4.805315 2.440510 4.677365 6.162067 21 C 4.891704 2.531991 3.599003 6.106017 5.423361 22 C 3.911302 4.563769 6.183126 4.754474 2.436720 23 C 5.067113 5.086685 2.796763 5.183722 6.521457 24 C 4.933953 5.543740 7.031993 5.322567 3.580381 25 C 5.633455 3.472783 4.210954 6.556563 6.140365 26 C 6.164376 6.685249 8.328175 6.595621 4.727016 27 C 5.209637 5.785335 7.039573 5.365065 4.114400 28 C 7.353955 7.809110 9.428929 7.668575 5.973146 29 C 6.571073 7.051307 8.307916 6.635117 5.499453 30 C 7.534306 7.974324 9.425674 7.691145 6.301630 31 C 8.908448 9.295334 10.723856 8.996573 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573189 34 H 2.759437 1.090117 2.832217 4.230137 3.107015 35 H 2.161937 4.171014 3.544632 1.090888 2.736749 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735699 3.771427 3.741290 39 H 3.746714 3.873322 2.128294 3.621139 4.934120 40 H 5.150161 5.083099 3.426089 5.633032 6.461770 41 H 5.619023 5.714859 3.426162 5.380447 7.020259 42 H 5.078951 2.872485 3.903516 6.380771 5.604758 43 H 4.946233 5.441173 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010266 7.272323 6.979276 45 H 6.352383 6.867397 8.598836 6.902581 4.858212 46 H 4.552322 5.179575 6.189211 4.603473 3.702331 47 H 8.295289 8.715219 10.415138 8.644090 6.871675 48 H 7.033792 7.480602 8.555436 6.964842 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631920 6.808525 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720232 4.288961 6.806544 4.478989 4.968654 22 C 6.648106 7.285494 1.372740 7.999748 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903830 7.786318 1.469629 9.254912 9.154906 25 C 4.861522 4.328655 7.237733 5.529110 5.053344 26 C 9.117615 9.145221 2.510049 10.482703 10.510234 27 C 8.097907 7.561341 2.478921 9.399748 8.933401 28 C 10.310565 10.136682 3.778513 11.668272 11.514815 29 C 9.417319 8.728030 3.758380 10.701996 10.089640 30 C 10.450980 9.955823 4.270742 11.773985 11.330046 31 C 11.795435 11.172361 5.699779 13.103933 12.536801 32 H 2.737324 3.840780 4.307101 3.963153 4.805915 33 H 4.134278 4.488499 3.602830 5.466095 5.744433 34 H 2.891720 4.130449 4.755213 4.170791 5.125247 35 H 4.566257 3.837888 4.079915 5.586702 4.992777 36 H 3.377554 2.988434 5.339513 4.157683 3.834872 37 H 4.549281 4.619437 4.296265 5.509139 5.565857 38 H 4.019691 2.911170 4.912675 5.076486 4.230152 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642456 1.083369 3.409815 41 H 3.841041 2.165656 8.912953 3.399102 1.084079 42 H 3.644290 4.777239 7.078273 4.330031 5.335744 43 H 7.566080 8.324840 2.218450 8.906865 9.576067 44 H 5.749557 4.879506 7.945245 6.311832 5.509616 45 H 9.243669 9.539405 2.743478 10.610962 10.878285 46 H 7.330818 6.597807 2.663345 8.588024 7.958777 47 H 11.244273 11.168497 4.655468 12.610661 12.545282 48 H 9.755245 8.808429 4.626447 10.985226 10.136974 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029974 8.838846 0.000000 24 C 7.794506 2.538645 9.791052 0.000000 25 C 2.086570 7.652999 5.590026 7.924456 0.000000 26 C 8.852600 3.030027 11.093488 1.402127 9.055823 27 C 7.935997 3.772587 9.744813 1.401826 7.709400 28 C 9.883954 4.412454 12.195319 2.423649 9.872874 29 C 9.069276 4.954924 10.977506 2.423791 8.649410 30 C 9.987091 5.218167 12.148550 2.801346 9.692449 31 C 11.210874 6.623673 13.417953 4.230403 10.765267 32 H 4.929364 4.213959 4.829995 5.685375 6.023663 33 H 3.208290 3.810974 6.127738 4.619731 3.868348 34 H 2.646651 4.575539 5.115133 6.014843 4.133100 35 H 6.382248 4.856899 5.738631 4.878546 6.504967 36 H 6.127443 5.779511 4.325414 6.384908 6.556328 37 H 6.989409 4.637621 5.936481 5.353108 7.577073 38 H 3.679611 5.651657 5.129467 5.596197 3.147045 39 H 4.684183 7.266567 3.374083 7.406549 4.284267 40 H 4.983941 8.500542 2.161516 9.970618 6.271244 41 H 5.760240 9.423689 2.143443 9.829097 5.527628 42 H 1.081255 6.924625 5.119683 8.182835 3.146343 43 H 7.595598 1.080581 9.809715 2.947931 8.457575 44 H 3.131922 8.474925 6.178980 8.491036 1.081304 45 H 9.020315 2.734647 11.339595 2.163448 9.450598 46 H 7.315571 4.032620 8.835650 2.144818 6.981913 47 H 10.746600 5.075065 13.187782 3.407519 10.795534 48 H 9.384176 5.896528 11.128782 3.407726 8.735289 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133307 8.072623 7.511675 8.386585 33 H 5.709753 4.911528 6.804945 6.148315 6.998956 34 H 7.048157 6.464129 8.264014 7.770518 8.588482 35 H 6.211560 4.667547 7.149914 5.852190 7.001073 36 H 7.676294 6.349155 8.732420 7.586832 8.698711 37 H 6.506707 5.546927 7.603083 6.796130 7.734609 38 H 6.924811 5.236871 7.774021 6.310363 7.511382 39 H 8.794849 7.002197 9.678303 8.076353 9.363720 40 H 11.139576 10.224106 12.374193 11.553795 12.569793 41 H 11.209328 9.477711 12.141185 10.556065 11.849052 42 H 9.172711 8.486632 10.285247 9.676542 10.519736 43 H 2.924134 4.318466 4.259327 5.319253 5.300017 44 H 9.621291 8.125453 10.326224 8.943013 10.019273 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314854 3.267286 0.000000 34 H 9.949064 2.606441 1.780764 0.000000 35 H 8.242570 3.058884 4.237514 4.730084 0.000000 36 H 9.976738 2.501385 4.709214 4.529979 1.776824 37 H 9.043393 2.479273 4.850790 4.872646 1.774744 38 H 8.676846 4.031684 2.579979 3.457965 3.467098 39 H 10.511520 4.295905 4.523060 4.587540 3.519192 40 H 13.926511 4.492674 6.144100 4.649955 6.461717 41 H 12.992843 5.783565 6.598873 6.127111 5.550939 42 H 11.790280 4.886876 3.595787 2.547121 6.814292 43 H 6.634986 5.148144 4.651368 5.356388 5.914032 44 H 10.994447 6.956059 4.761086 5.185180 7.101981 45 H 4.581164 6.839934 5.913881 7.067261 6.678365 46 H 4.599324 5.561076 4.423976 5.957785 3.807835 47 H 2.672071 8.952576 7.694213 9.104381 8.170291 48 H 2.674057 8.040052 6.640282 8.296602 6.069041 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972029 4.807057 0.000000 39 H 3.126643 4.676647 2.427350 0.000000 40 H 4.968837 6.162086 6.053185 4.949699 0.000000 41 H 4.497185 6.266451 4.782464 2.502807 4.297323 42 H 6.391025 7.161945 4.508363 5.347411 4.613592 43 H 6.816734 5.600446 6.645084 8.327416 9.339352 44 H 7.239610 8.323977 3.672051 4.670920 7.088262 45 H 7.989384 6.720065 7.451824 9.301083 11.178756 46 H 5.514461 4.932001 4.326717 5.982562 9.464898 47 H 9.719780 8.518038 8.804428 10.736532 13.278705 48 H 7.830874 7.208542 6.397938 8.050639 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216487 0.000000 43 H 10.468839 7.588586 0.000000 44 H 5.794842 4.163030 9.281451 0.000000 45 H 11.648710 9.217482 2.264312 10.098755 0.000000 46 H 8.457018 7.930450 4.785618 7.373307 4.294283 47 H 13.193135 11.100774 4.711444 11.255817 2.455789 48 H 10.499111 10.081487 6.340755 8.908980 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757870 0.0627447 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983124258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3379. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3397 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3379. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 -0.000001301 -0.000000803 2 9 0.000000202 -0.000001191 -0.000000161 3 9 0.000000019 0.000000365 -0.000000131 4 8 -0.000000036 0.000000626 0.000000289 5 7 -0.000000186 -0.000000404 0.000001308 6 7 0.000000072 -0.000000010 -0.000000581 7 7 -0.000000032 0.000000199 0.000001682 8 7 -0.000000134 -0.000000676 0.000002544 9 7 -0.000000140 0.000001383 0.000000059 10 6 -0.000000072 -0.000000003 -0.000000017 11 6 0.000000066 -0.000000224 -0.000000811 12 6 0.000000058 -0.000000724 0.000000599 13 6 0.000000016 0.000000066 0.000000037 14 6 0.000000077 0.000000487 -0.000001253 15 6 0.000000196 -0.000000506 -0.000000823 16 6 0.000000036 -0.000000437 -0.000000458 17 6 -0.000000091 0.000000749 0.000000132 18 6 0.000000163 -0.000000393 -0.000000687 19 6 -0.000000002 -0.000000427 -0.000000299 20 6 -0.000000076 0.000000867 0.000000088 21 6 -0.000000200 -0.000000925 0.000001642 22 6 0.000000151 -0.000001214 -0.000000848 23 6 -0.000000028 0.000000240 0.000000036 24 6 0.000000048 -0.000000037 -0.000000516 25 6 -0.000000260 -0.000000091 0.000002023 26 6 0.000000060 -0.000000380 -0.000000602 27 6 -0.000000013 0.000000664 -0.000000234 28 6 0.000000076 0.000000019 -0.000000541 29 6 -0.000000056 0.000001024 -0.000000067 30 6 -0.000000028 0.000000702 -0.000000215 31 6 -0.000000255 0.000001040 0.000000022 32 1 0.000000167 -0.000000644 -0.000000932 33 1 0.000000012 -0.000000664 0.000000617 34 1 0.000000095 -0.000001144 0.000000391 35 1 0.000000011 0.000000895 -0.000001080 36 1 0.000000082 0.000000633 -0.000001293 37 1 0.000000165 0.000000302 -0.000001826 38 1 -0.000000179 0.000000652 0.000000762 39 1 -0.000000179 0.000001214 0.000000241 40 1 0.000000157 -0.000000869 -0.000000366 41 1 -0.000000172 0.000001392 0.000000177 42 1 0.000000036 -0.000001436 0.000001418 43 1 0.000000278 -0.000001584 -0.000000841 44 1 -0.000000334 0.000000490 0.000002639 45 1 0.000000187 -0.000000942 -0.000000743 46 1 -0.000000065 0.000000927 -0.000000174 47 1 0.000000069 -0.000000294 -0.000000499 48 1 -0.000000188 0.000001583 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002639 RMS 0.000000729 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 0.000000038 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.86D-11 DEPred=-9.85D-12 R= 1.89D+00 Trust test= 1.89D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.72660386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 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-0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.739182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721213 2.571828 2 9 0 -3.563310 -1.081517 1.750249 3 9 0 -7.003134 -1.086629 -1.416487 4 8 0 -0.861106 0.263040 -1.266403 5 7 0 -2.108814 2.032590 0.713292 6 7 0 1.543387 -1.030772 0.240099 7 7 0 -1.804699 2.730451 -0.400497 8 7 0 -3.488019 3.731846 0.714524 9 7 0 8.626464 0.976544 -1.667307 10 6 0 -1.548773 -0.219146 -0.143074 11 6 0 -0.888383 -1.573927 0.260459 12 6 0 -1.411889 0.799747 1.011160 13 6 0 -3.027569 -0.455747 -0.472383 14 6 0 -0.801910 -2.522842 -0.936002 15 6 0 0.473213 -1.397025 0.874665 16 6 0 -3.961895 -0.872445 0.475497 17 6 0 -3.506015 -0.265218 -1.770081 18 6 0 2.642923 -0.977229 1.065332 19 6 0 -5.298923 -1.091102 0.190649 20 6 0 -4.839345 -0.472334 -2.107401 21 6 0 -3.115147 2.640383 1.360370 22 6 0 2.394476 -1.319035 2.371418 23 6 0 -5.715833 -0.882096 -1.115305 24 6 0 3.936054 -0.568144 0.499408 25 6 0 -2.661486 3.737623 -0.355448 26 6 0 5.118848 -0.609030 1.251262 27 6 0 3.995122 -0.122754 -0.828468 28 6 0 6.325101 -0.212464 0.699461 29 6 0 5.197003 0.275435 -1.390869 30 6 0 6.371550 0.234016 -0.628615 31 6 0 7.614841 0.643434 -1.202037 32 1 0 -1.536534 -2.017181 1.023376 33 1 0 -0.351234 1.024866 1.150475 34 1 0 -1.821712 0.405571 1.941228 35 1 0 -0.139617 -2.106735 -1.696436 36 1 0 -1.790428 -2.680073 -1.375172 37 1 0 -0.406701 -3.491385 -0.618881 38 1 0 -1.041930 1.220516 -1.327616 39 1 0 -2.795729 0.047149 -2.527373 40 1 0 -5.987949 -1.412758 0.962314 41 1 0 -5.199560 -0.321577 -3.118709 42 1 0 -3.531574 2.262145 2.283753 43 1 0 3.077079 -1.351360 3.208474 44 1 0 -2.680803 4.500113 -1.121904 45 1 0 5.103975 -0.961123 2.277619 46 1 0 3.079677 -0.093628 -1.408915 47 1 0 7.235633 -0.248662 1.288010 48 1 0 5.233743 0.620498 -2.418765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608789 4.267309 6.290361 0.000000 5 N 5.067087 3.590056 6.182221 2.933816 0.000000 6 N 2.560281 5.325550 8.705769 3.118507 4.790268 7 N 5.927935 4.716939 6.528863 2.779978 1.349082 8 N 7.147236 4.924109 6.333636 4.780936 2.188533 9 N 9.349040 12.825985 15.767179 9.522804 11.046659 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359228 2.388828 3.834250 12 C 3.665032 2.951952 6.380745 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905470 14 C 3.915710 4.113235 6.383475 2.806031 5.017981 15 C 1.748712 4.142428 7.825694 3.019999 4.295947 16 C 5.219832 1.351878 3.588121 3.733421 3.453937 17 C 6.246779 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244783 9.960814 4.387878 5.635774 19 C 6.524280 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132123 4.656903 21 C 5.947507 3.769005 6.059538 4.199095 1.341949 22 C 1.711967 5.994788 10.134955 5.131814 5.853408 23 C 7.483952 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620277 11.117792 5.178967 6.584071 25 C 7.067897 5.335856 6.576406 4.017951 2.086813 26 C 4.704571 8.709311 12.421249 6.546678 7.714056 27 C 4.969550 8.043563 11.056060 4.891173 6.654365 28 C 6.078418 9.981988 13.523433 7.465407 8.727622 29 C 6.287439 9.404841 12.275962 6.059401 7.803208 30 C 6.763994 10.300052 13.462802 7.260781 8.772239 31 C 8.189154 11.689419 14.721559 8.484723 10.007383 32 H 2.771181 2.347687 6.058265 3.301317 4.101744 33 H 3.279866 3.887675 7.436093 2.584888 2.072613 34 H 3.390607 2.298058 6.352011 3.351413 2.058505 35 H 4.375487 4.965117 6.944556 2.514222 5.178662 36 H 4.786868 3.932779 5.450971 3.088266 5.164518 37 H 3.825554 4.624329 7.066255 3.836857 5.931793 38 H 5.200359 4.596734 6.392712 0.976322 2.441928 39 H 6.453546 4.490114 4.496863 2.319358 3.862090 40 H 6.927125 2.570882 2.606848 5.836095 5.194240 41 H 8.345636 5.192454 2.595331 4.753419 5.457018 42 H 5.849625 3.386105 6.079292 4.871491 2.131499 43 H 2.447901 6.803970 11.093739 6.175768 6.676117 44 H 8.004235 6.338981 7.069725 4.613563 3.127905 45 H 4.436945 8.684150 12.658763 7.045627 7.964532 46 H 4.894650 7.421962 10.131593 3.959456 5.995415 47 H 6.780631 10.840872 14.517541 8.505531 9.636032 48 H 7.110598 9.882594 12.395967 6.213123 8.106598 6 7 8 9 10 6 N 0.000000 7 N 5.076105 0.000000 8 N 6.944253 2.253803 0.000000 9 N 7.605097 10.653176 12.650118 0.000000 10 C 3.219784 2.971849 4.484025 10.358012 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560757 2.423776 3.604928 10.391052 1.545683 13 C 4.661751 3.413566 4.376836 11.802363 1.533382 14 C 3.018262 5.374890 7.004323 10.083390 2.548246 15 C 1.296953 4.883746 6.482462 8.864026 2.551787 16 C 5.512586 4.289722 4.634780 12.902603 2.575381 17 C 5.488475 3.707327 4.706390 12.196294 2.545598 18 C 1.375811 5.973013 7.738662 6.862019 4.427782 19 C 6.842754 5.211844 5.178286 14.200125 3.864622 20 C 6.823626 4.730795 5.240655 13.550680 3.840644 21 C 6.036085 2.196824 1.321908 12.239306 3.590373 22 C 2.313000 6.458708 7.928457 7.772944 4.804335 23 C 7.386169 5.372002 5.440578 14.472758 4.330026 24 C 2.450739 6.681826 8.582135 5.392649 5.533345 25 C 6.385391 1.323068 1.352047 11.694543 4.115732 26 C 3.739551 7.862312 9.654504 4.830679 6.823002 27 C 2.824418 6.477798 8.557813 4.833367 5.586934 28 C 4.872929 8.715751 10.576158 3.508789 7.918826 29 C 4.208937 7.485438 9.581705 3.511292 6.878016 30 C 5.066115 8.551917 10.547509 2.591305 7.948121 31 C 6.461059 9.681211 11.682679 1.162248 9.264840 32 H 3.327527 4.963802 6.079061 10.931088 2.143289 33 H 2.940071 2.725270 4.166199 9.409638 2.157530 34 H 4.034948 3.299853 3.917331 11.068509 2.192962 35 H 2.782151 5.277341 7.149374 9.292558 2.821639 36 H 4.055072 5.497633 6.954233 11.043904 2.762721 37 H 3.255042 6.380700 7.965397 10.132110 3.498323 38 H 3.769601 1.929059 4.057150 9.677435 1.932008 39 H 5.258207 3.564527 4.956426 11.492170 2.703830 40 H 7.575522 6.043428 5.725208 15.040105 4.727884 41 H 7.566497 5.313062 5.835519 13.962471 4.710959 42 H 6.385535 3.225927 2.150441 12.848406 3.997224 43 H 3.356522 7.315573 8.669445 7.745195 5.823512 44 H 7.091510 2.102306 2.148093 11.856107 4.950859 45 H 4.102942 8.278273 9.914110 5.632488 7.118240 46 H 2.440835 5.731445 7.891633 5.654987 4.800068 47 H 5.840504 9.667150 11.452949 3.488472 8.900262 48 H 4.838902 7.620038 9.775843 3.493138 7.203214 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899117 3.072683 0.000000 15 C 1.504156 2.897939 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834273 4.483827 17 C 3.561995 3.640717 1.396149 3.620047 4.910185 18 C 3.670694 4.427423 5.898389 4.273305 2.218158 19 C 4.437438 4.399725 2.449967 4.852046 5.820568 20 C 4.736071 4.805316 2.440510 4.677354 6.162064 21 C 4.891696 2.531991 3.598983 6.106005 5.423366 22 C 3.911301 4.563765 6.183125 4.754478 2.436720 23 C 5.067112 5.086686 2.796763 5.183708 6.521458 24 C 4.933953 5.543781 7.032002 5.322551 3.580381 25 C 5.633453 3.472783 4.210943 6.556561 6.140368 26 C 6.164377 6.685269 8.328178 6.595618 4.727017 27 C 5.209634 5.785413 7.039593 5.365026 4.114398 28 C 7.353955 7.809145 9.428936 7.668564 5.973147 29 C 6.571070 7.051390 8.307938 6.635075 5.499451 30 C 7.534305 7.974387 9.425689 7.691117 6.301629 31 C 8.908446 9.295404 10.723874 8.996543 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573196 34 H 2.759437 1.090117 2.832221 4.230136 3.107022 35 H 2.161937 4.171018 3.544620 1.090888 2.736751 36 H 2.170837 4.236393 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217836 2.404950 2.735697 3.771432 3.741285 39 H 3.746714 3.873323 2.128295 3.621136 4.934114 40 H 5.150160 5.083099 3.426088 5.633018 6.461776 41 H 5.619021 5.714861 3.426162 5.380437 7.020254 42 H 5.078939 2.872484 3.903492 6.380752 5.604763 43 H 4.946233 5.441166 7.184536 5.796172 3.496981 44 H 6.482102 4.455649 5.010257 7.272324 6.979279 45 H 6.352387 6.867392 8.598833 6.902595 4.858215 46 H 4.552318 5.179676 6.189238 4.603417 3.702328 47 H 8.295290 8.715242 10.415142 8.644086 6.871676 48 H 7.033787 7.480704 8.555464 6.964788 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631931 6.808522 0.000000 19 C 1.384411 2.782277 7.990679 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720208 4.288942 6.806580 4.478963 4.968632 22 C 6.648113 7.285488 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903845 7.786317 1.469629 9.254924 9.154903 25 C 4.861508 4.328643 7.237762 5.529094 5.053330 26 C 9.117625 9.145217 2.510049 10.482712 10.510229 27 C 8.097931 7.561349 2.478921 9.399764 8.933403 28 C 10.310578 10.136679 3.778513 11.668283 11.514811 29 C 9.417344 8.728038 3.758380 10.702014 10.089642 30 C 10.451001 9.955827 4.270742 11.774000 11.330045 31 C 11.795458 11.172366 5.699779 13.103950 12.536801 32 H 2.737329 3.840786 4.307101 3.963159 4.805921 33 H 4.134279 4.488498 3.602861 5.466097 5.744433 34 H 2.891725 4.130454 4.755238 4.170798 5.125253 35 H 4.566243 3.837870 4.079911 5.586684 4.992755 36 H 3.377539 2.988431 5.339507 4.157663 3.834862 37 H 4.549276 4.619433 4.296249 5.509132 5.565851 38 H 4.019689 2.911168 4.912680 5.076485 4.230150 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152632 3.865596 8.642468 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644258 4.777216 7.078312 4.329997 5.335717 43 H 7.566088 8.324833 2.218450 8.906875 9.576063 44 H 5.749545 4.879497 7.945271 6.311817 5.509604 45 H 9.243674 9.539397 2.743479 10.610968 10.878278 46 H 7.330846 6.597820 2.663345 8.588044 7.958782 47 H 11.244284 11.168492 4.655468 12.610670 12.545276 48 H 9.755275 8.808442 4.626447 10.985247 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029950 8.838849 0.000000 24 C 7.794571 2.538646 9.791056 0.000000 25 C 2.086570 7.652995 5.590011 7.924514 0.000000 26 C 8.852641 3.030026 11.093489 1.402127 9.055854 27 C 7.936112 3.772589 9.744820 1.401826 7.709519 28 C 9.884019 4.412454 12.195322 2.423649 9.872931 29 C 9.069407 4.954926 10.977514 2.423792 8.649548 30 C 9.987197 5.218169 12.148556 2.801346 9.692555 31 C 11.210994 6.623675 13.417959 4.230403 10.765389 32 H 4.929350 4.213960 4.830001 5.685373 6.023657 33 H 3.208297 3.810970 6.127739 4.619784 3.868348 34 H 2.646650 4.575540 5.115140 6.014884 4.133099 35 H 6.382239 4.856905 5.738609 4.878533 6.504967 36 H 6.127425 5.779513 4.325397 6.384895 6.556325 37 H 6.989399 4.637626 5.936473 5.353076 7.577071 38 H 3.679609 5.651641 5.129466 5.596216 3.147046 39 H 4.684169 7.266556 3.374083 7.406544 4.284259 40 H 4.983914 8.500553 2.161516 9.970632 6.271227 41 H 5.760220 9.423682 2.143443 9.829089 5.527615 42 H 1.081255 6.924637 5.119651 8.182902 3.146343 43 H 7.595602 1.080581 9.809718 2.947932 8.457566 44 H 3.131922 8.474918 6.178966 8.491093 1.081304 45 H 9.020319 2.734646 11.339595 2.163449 9.450589 46 H 7.315709 4.032622 8.835659 2.144818 6.982064 47 H 10.746649 5.075064 13.187783 3.407519 10.795572 48 H 9.384336 5.896530 11.128791 3.407726 8.735466 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133302 8.072622 7.511671 8.386582 33 H 5.709778 4.911625 6.804987 6.148415 6.999031 34 H 7.048179 6.464201 8.264049 7.770596 8.588543 35 H 6.211562 4.667507 7.149907 5.852147 7.001047 36 H 7.676292 6.349122 8.732411 7.586796 8.698686 37 H 6.506696 5.546859 7.603059 6.796058 7.734558 38 H 6.924813 5.236928 7.774035 6.310425 7.511423 39 H 8.794839 7.002200 9.678295 8.076356 9.363718 40 H 11.139588 10.224125 12.374208 11.553815 12.569811 41 H 11.209318 9.477706 12.141175 10.556059 11.849044 42 H 9.172757 8.486744 10.285316 9.676669 10.519842 43 H 2.924133 4.318469 4.259328 5.319257 5.300020 44 H 9.621320 8.125575 10.326280 8.943158 10.019382 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314935 3.267283 0.000000 34 H 9.949131 2.606435 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730087 0.000000 36 H 9.976711 2.501384 4.709219 4.529976 1.776824 37 H 9.043336 2.479275 4.850795 4.872645 1.774743 38 H 8.676893 4.031684 2.579976 3.457966 3.467102 39 H 10.511520 4.295911 4.523059 4.587545 3.519177 40 H 13.926530 4.492678 6.144101 4.649960 6.461698 41 H 12.992834 5.783571 6.598872 6.127117 5.550916 42 H 11.790400 4.886856 3.595795 2.547120 6.814278 43 H 6.634990 5.148145 4.651359 5.356386 5.914040 44 H 10.994575 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913874 7.067259 6.678383 46 H 4.599323 5.561070 4.424099 5.957874 3.807771 47 H 2.672071 8.952575 7.694241 9.104406 8.170292 48 H 2.674057 8.040045 6.640403 8.296696 6.068983 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972040 4.807060 0.000000 39 H 3.126650 4.676646 2.427348 0.000000 40 H 4.968815 6.162078 6.053183 4.949699 0.000000 41 H 4.497178 6.266444 4.782463 2.502806 4.297324 42 H 6.390997 7.161928 4.508360 5.347393 4.613555 43 H 6.816738 5.600453 6.645065 8.327404 9.339366 44 H 7.239612 8.323978 3.672054 4.670914 7.088246 45 H 7.989397 6.720081 7.451806 9.301070 11.178765 46 H 5.514413 4.931910 4.326803 5.982571 9.464918 47 H 9.719777 8.518025 8.804433 10.736521 13.278717 48 H 7.830825 7.208451 6.398023 8.050649 11.895049 41 42 43 44 45 41 H 0.000000 42 H 6.216462 0.000000 43 H 10.468832 7.588598 0.000000 44 H 5.794830 4.163030 9.281439 0.000000 45 H 11.648700 9.217494 2.264306 10.098744 0.000000 46 H 8.457015 7.930580 4.785622 7.373463 4.294283 47 H 13.193123 11.100829 4.711443 11.255854 2.455788 48 H 10.499106 10.081640 6.340760 8.909169 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757881 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6975655310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2298 1764. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2256 2124. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000215 -0.000001498 -0.000001124 2 9 0.000000135 -0.000001125 -0.000000486 3 9 -0.000000033 0.000000357 -0.000000092 4 8 -0.000000158 0.000000599 0.000000113 5 7 -0.000000145 -0.000000734 0.000001390 6 7 0.000000240 -0.000000040 -0.000000660 7 7 -0.000000189 0.000000001 0.000001451 8 7 -0.000000231 -0.000000581 0.000002033 9 7 -0.000000078 0.000001436 0.000000030 10 6 0.000000086 -0.000000090 0.000000126 11 6 -0.000000019 -0.000000037 -0.000000656 12 6 -0.000000056 -0.000000496 0.000000531 13 6 -0.000000046 0.000000111 -0.000000167 14 6 0.000000157 0.000000332 -0.000001342 15 6 0.000000094 -0.000000507 -0.000000518 16 6 -0.000000055 -0.000000607 0.000000116 17 6 -0.000000061 0.000000747 0.000000138 18 6 -0.000000105 -0.000000550 -0.000000713 19 6 0.000000306 -0.000000385 -0.000000051 20 6 -0.000000210 0.000000839 0.000000109 21 6 0.000000197 -0.000000938 0.000001750 22 6 0.000000343 -0.000001060 -0.000000695 23 6 -0.000000027 0.000000331 -0.000000359 24 6 0.000000120 -0.000000054 -0.000000451 25 6 -0.000000346 0.000000295 0.000002509 26 6 0.000000200 -0.000000434 -0.000000540 27 6 -0.000000092 0.000000737 -0.000000363 28 6 0.000000038 -0.000000080 -0.000000291 29 6 -0.000000088 0.000001047 -0.000000092 30 6 0.000000027 0.000000747 -0.000000321 31 6 -0.000000287 0.000001020 0.000000049 32 1 0.000000180 -0.000000633 -0.000000995 33 1 -0.000000024 -0.000000614 0.000000658 34 1 0.000000074 -0.000001226 0.000000358 35 1 0.000000023 0.000000936 -0.000001077 36 1 0.000000059 0.000000660 -0.000001281 37 1 0.000000131 0.000000348 -0.000001794 38 1 -0.000000105 0.000000678 0.000000813 39 1 -0.000000118 0.000001196 0.000000252 40 1 0.000000095 -0.000000883 -0.000000374 41 1 -0.000000182 0.000001391 0.000000178 42 1 -0.000000034 -0.000001424 0.000001503 43 1 0.000000272 -0.000001521 -0.000000869 44 1 -0.000000285 0.000000385 0.000002636 45 1 0.000000164 -0.000000945 -0.000000807 46 1 -0.000000069 0.000000932 -0.000000163 47 1 0.000000086 -0.000000286 -0.000000527 48 1 -0.000000200 0.000001623 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002636 RMS 0.000000734 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 0.000000051 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= 1.59D-11 DEPred=-1.74D-11 R=-9.15D-01 Trust test=-9.15D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.51334984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.673682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721303 2.571810 2 9 0 -3.563295 -1.081494 1.750268 3 9 0 -7.003164 -1.086590 -1.416419 4 8 0 -0.861112 0.262980 -1.266441 5 7 0 -2.108760 2.032585 0.713242 6 7 0 1.543372 -1.030793 0.240097 7 7 0 -1.804651 2.730415 -0.400568 8 7 0 -3.487907 3.731888 0.714479 9 7 0 8.626418 0.976694 -1.667247 10 6 0 -1.548770 -0.219177 -0.143095 11 6 0 -0.888396 -1.573960 0.260453 12 6 0 -1.411857 0.799733 1.011121 13 6 0 -3.027575 -0.455761 -0.472381 14 6 0 -0.801934 -2.522889 -0.935999 15 6 0 0.473202 -1.397070 0.874657 16 6 0 -3.961895 -0.872432 0.475519 17 6 0 -3.506036 -0.265242 -1.770074 18 6 0 2.642909 -0.977264 1.065330 19 6 0 -5.298929 -1.091071 0.190692 20 6 0 -4.839374 -0.472341 -2.107373 21 6 0 -3.115053 2.640426 1.360336 22 6 0 2.394469 -1.319106 2.371407 23 6 0 -5.715854 -0.882074 -1.115259 24 6 0 3.936035 -0.568146 0.499415 25 6 0 -2.661401 3.737618 -0.355515 26 6 0 5.118836 -0.609075 1.251257 27 6 0 3.995089 -0.122677 -0.828435 28 6 0 6.325083 -0.212471 0.699469 29 6 0 5.196964 0.275551 -1.390822 30 6 0 6.371518 0.234090 -0.628581 31 6 0 7.614801 0.643549 -1.201988 32 1 0 -1.536552 -2.017199 1.023374 33 1 0 -0.351197 1.024832 1.150426 34 1 0 -1.821681 0.405577 1.941197 35 1 0 -0.139631 -2.106801 -1.696433 36 1 0 -1.790453 -2.680108 -1.375171 37 1 0 -0.406743 -3.491435 -0.618865 38 1 0 -1.041918 1.220458 -1.327665 39 1 0 -2.795755 0.047103 -2.527380 40 1 0 -5.987951 -1.412706 0.962371 41 1 0 -5.199601 -0.321591 -3.118678 42 1 0 -3.531469 2.262219 2.283738 43 1 0 3.077075 -1.351442 3.208461 44 1 0 -2.680713 4.500093 -1.121986 45 1 0 5.103973 -0.961232 2.277592 46 1 0 3.079638 -0.093520 -1.408872 47 1 0 7.235620 -0.248701 1.288007 48 1 0 5.233693 0.620675 -2.418697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429944 0.000000 3 F 8.735249 4.675535 0.000000 4 O 4.608819 4.267310 6.290360 0.000000 5 N 5.067129 3.590067 6.182224 2.933815 0.000000 6 N 2.560281 5.325526 8.705770 3.118501 4.790221 7 N 5.927981 4.716945 6.528860 2.779971 1.349082 8 N 7.147276 4.924143 6.333679 4.780943 2.188533 9 N 9.349038 12.825936 15.767177 9.522776 11.046523 10 C 3.857090 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101153 6.359230 2.388828 3.834250 12 C 3.665072 2.951954 6.380742 2.403896 1.447180 13 C 5.008230 2.370380 4.134545 2.416750 2.905476 14 C 3.915690 4.113243 6.383495 2.806022 5.017981 15 C 1.748711 4.142413 7.825693 3.020010 4.295941 16 C 5.219829 1.351877 3.588121 3.733422 3.453946 17 C 6.246789 3.614188 3.609651 2.743773 3.660499 18 C 2.536636 6.244756 9.960811 4.387884 5.635736 19 C 6.524272 2.333408 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132122 4.656906 21 C 5.947545 3.769039 6.059573 4.199102 1.341949 22 C 1.711967 5.994766 10.134949 5.131836 5.853410 23 C 7.483949 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620243 11.117791 5.178961 6.584001 25 C 7.067941 5.335876 6.576428 4.017952 2.086814 26 C 4.704570 8.709282 12.421247 6.546683 7.714011 27 C 4.969549 8.043519 11.056058 4.891142 6.654239 28 C 6.078416 9.981953 13.523432 7.465404 8.727552 29 C 6.287438 9.404794 12.275960 6.059366 7.803067 30 C 6.763992 10.300009 13.462800 7.260760 8.772126 31 C 8.189152 11.689372 14.721558 8.484698 10.007256 32 H 2.771176 2.347681 6.058256 3.301316 4.101750 33 H 3.279912 3.887672 7.436092 2.584895 2.072613 34 H 3.390643 2.298054 6.352001 3.351414 2.058506 35 H 4.375467 4.965126 6.944589 2.514217 5.178660 36 H 4.786852 3.932798 5.450996 3.088245 5.164519 37 H 3.825519 4.624330 7.066267 3.836853 5.931793 38 H 5.200395 4.596737 6.392714 0.976322 2.441925 39 H 6.453561 4.490113 4.496863 2.319356 3.862089 40 H 6.927112 2.570884 2.606847 5.836095 5.194249 41 H 8.345642 5.192454 2.595332 4.753418 5.457018 42 H 5.849657 3.386151 6.079338 4.871502 2.131499 43 H 2.447903 6.803948 11.093731 6.175794 6.676125 44 H 8.004279 6.338998 7.069745 4.613561 3.127905 45 H 4.436944 8.684127 12.658759 7.045644 7.964524 46 H 4.894649 7.421915 10.131591 3.959406 5.995262 47 H 6.780631 10.840839 14.517539 8.505534 9.635978 48 H 7.110596 9.882542 12.395966 6.213074 8.106426 6 7 8 9 10 6 N 0.000000 7 N 5.076061 0.000000 8 N 6.944201 2.253803 0.000000 9 N 7.605097 10.653037 12.649924 0.000000 10 C 3.219767 2.971845 4.484038 10.357973 0.000000 11 C 2.491775 4.450182 5.925843 10.037607 1.560251 12 C 3.560713 2.423776 3.604929 10.390955 1.545683 13 C 4.661742 3.413564 4.376865 11.802338 1.533383 14 C 3.018280 5.374880 7.004339 10.083433 2.548245 15 C 1.296954 4.883743 6.482456 8.864026 2.551788 16 C 5.512573 4.289725 4.634817 12.902570 2.575382 17 C 5.488477 3.707320 4.706419 12.196287 2.545599 18 C 1.375811 5.972984 7.738612 6.862019 4.427772 19 C 6.842745 5.211845 5.178328 14.200102 3.864622 20 C 6.823631 4.730790 5.240691 13.550682 3.840645 21 C 6.036034 2.196824 1.321908 12.239134 3.590386 22 C 2.313000 6.458721 7.928448 7.772941 4.804342 23 C 7.386168 5.371999 5.440619 14.472750 4.330026 24 C 2.450739 6.681762 8.582042 5.392648 5.533325 25 C 6.385343 1.323068 1.352047 11.694366 4.115737 26 C 3.739550 7.862276 9.654434 4.830679 6.822991 27 C 2.824421 6.477669 8.557656 4.833366 5.586894 28 C 4.872928 8.715689 10.576055 3.508789 7.918808 29 C 4.208939 7.485291 9.581521 3.511291 6.877973 30 C 5.066115 8.551805 10.547353 2.591305 7.948089 31 C 6.461059 9.681083 11.682500 1.162248 9.264804 32 H 3.327529 4.963802 6.079079 10.931093 2.143288 33 H 2.940014 2.725276 4.166191 9.409525 2.157530 34 H 4.034908 3.299853 3.917332 11.068415 2.192960 35 H 2.782165 5.277330 7.149387 9.292599 2.821641 36 H 4.055085 5.497619 6.954256 11.043944 2.762716 37 H 3.255077 6.380692 7.965411 10.132191 3.498322 38 H 3.769580 1.929051 4.057153 9.677368 1.932007 39 H 5.258214 3.564517 4.956447 11.492171 2.703829 40 H 7.575511 6.043431 5.725253 15.040077 4.727885 41 H 7.566506 5.313055 5.835553 13.962485 4.710960 42 H 6.385484 3.225927 2.150441 12.848232 3.997241 43 H 3.356522 7.315593 8.669439 7.745189 5.823521 44 H 7.091464 2.102305 2.148093 11.855921 4.950861 45 H 4.102938 8.278278 9.914085 5.632489 7.118242 46 H 2.440839 5.731279 7.891451 5.654987 4.800015 47 H 5.840503 9.667105 11.452862 3.488471 8.900250 48 H 4.838905 7.619851 9.775619 3.493137 7.203161 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899115 3.072692 0.000000 15 C 1.504157 2.897932 3.867300 2.484335 0.000000 16 C 3.159871 3.096077 1.394662 3.834285 4.483819 17 C 3.561997 3.640715 1.396149 3.620058 4.910191 18 C 3.670694 4.427391 5.898382 4.273315 2.218158 19 C 4.437437 4.399724 2.449967 4.852062 5.820562 20 C 4.736073 4.805314 2.440510 4.677370 6.162069 21 C 4.891706 2.531991 3.599011 6.106022 5.423359 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086684 2.796763 5.183727 6.521457 24 C 4.933954 5.543725 7.031989 5.322573 3.580382 25 C 5.633456 3.472783 4.210959 6.556564 6.140365 26 C 6.164376 6.685234 8.328171 6.595627 4.727016 27 C 5.209638 5.785316 7.039569 5.365074 4.114400 28 C 7.353956 7.809092 9.428925 7.668582 5.973146 29 C 6.571074 7.051285 8.307912 6.635127 5.499453 30 C 7.534307 7.974303 9.425669 7.691154 6.301630 31 C 8.908448 9.295311 10.723851 8.996583 7.712264 32 H 1.094813 2.819717 2.626503 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140370 2.573186 34 H 2.759436 1.090117 2.832215 4.230137 3.107013 35 H 2.161937 4.171013 3.544638 1.090888 2.736748 36 H 2.170837 4.236391 2.700596 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771425 3.741291 39 H 3.746715 3.873321 2.128294 3.621143 4.934123 40 H 5.150160 5.083099 3.426089 5.633036 6.461767 41 H 5.619025 5.714859 3.426162 5.380453 7.020261 42 H 5.078955 2.872485 3.903526 6.380778 5.604756 43 H 4.946233 5.441173 7.184538 5.796166 3.496981 44 H 6.482103 4.455649 5.010269 7.272323 6.979276 45 H 6.352383 6.867386 8.598832 6.902585 4.858212 46 H 4.552323 5.179556 6.189207 4.603482 3.702332 47 H 8.295289 8.715202 10.415134 8.644097 6.871675 48 H 7.033793 7.480579 8.555432 6.964854 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631915 6.808526 0.000000 19 C 1.384410 2.782277 7.990666 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720244 4.288968 6.806529 4.479001 4.968662 22 C 6.648102 7.285496 1.372740 7.999743 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903825 7.786318 1.469629 9.254908 9.154907 25 C 4.861529 4.328658 7.237722 5.529117 5.053348 26 C 9.117609 9.145222 2.510049 10.482698 10.510235 27 C 8.097902 7.561342 2.478922 9.399744 8.933403 28 C 10.310558 10.136682 3.778513 11.668267 11.514816 29 C 9.417313 8.728030 3.758380 10.701992 10.089642 30 C 10.450973 9.955823 4.270741 11.773980 11.330047 31 C 11.795428 11.172361 5.699778 13.103927 12.536803 32 H 2.737320 3.840778 4.307102 3.963150 4.805913 33 H 4.134277 4.488500 3.602818 5.466095 5.744434 34 H 2.891718 4.130447 4.755203 4.170789 5.125245 35 H 4.566261 3.837896 4.079916 5.586709 4.992787 36 H 3.377559 2.988436 5.339515 4.157689 3.834877 37 H 4.549281 4.619439 4.296272 5.509140 5.565861 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598178 3.866425 2.150025 40 H 2.152632 3.865596 8.642451 1.083369 3.409815 41 H 3.841041 2.165656 8.912956 3.399102 1.084079 42 H 3.644305 4.777249 7.078256 4.330048 5.335756 43 H 7.566076 8.324842 2.218450 8.906861 9.576068 44 H 5.749563 4.879508 7.945234 6.311838 5.509619 45 H 9.243663 9.539406 2.743478 10.610956 10.878285 46 H 7.330813 6.597808 2.663345 8.588021 7.958780 47 H 11.244266 11.168497 4.655468 12.610655 12.545283 48 H 9.755239 8.808429 4.626447 10.985223 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029985 8.838845 0.000000 24 C 7.794482 2.538645 9.791051 0.000000 25 C 2.086570 7.652998 5.590032 7.924435 0.000000 26 C 8.852575 3.030026 11.093486 1.402127 9.055801 27 C 7.935967 3.772587 9.744813 1.401826 7.709371 28 C 9.883922 4.412453 12.195318 2.423649 9.872846 29 C 9.069241 4.954924 10.977506 2.423791 8.649375 30 C 9.987055 5.218167 12.148549 2.801345 9.692415 31 C 11.210834 6.623672 13.417952 4.230402 10.765227 32 H 4.929369 4.213959 4.829992 5.685376 6.023665 33 H 3.208287 3.810973 6.127738 4.619713 3.868347 34 H 2.646651 4.575536 5.115130 6.014828 4.133100 35 H 6.382252 4.856897 5.738640 4.878551 6.504969 36 H 6.127450 5.779510 4.325420 6.384913 6.556329 37 H 6.989413 4.637621 5.936483 5.353120 7.577074 38 H 3.679612 5.651661 5.129468 5.596190 3.147045 39 H 4.684188 7.266571 3.374083 7.406552 4.284268 40 H 4.983954 8.500536 2.161516 9.970612 6.271251 41 H 5.760248 9.423691 2.143443 9.829101 5.527631 42 H 1.081255 6.924616 5.119698 8.182810 3.146343 43 H 7.595592 1.080581 9.809713 2.947931 8.457574 44 H 3.131922 8.474924 6.178985 8.491015 1.081304 45 H 9.020293 2.734646 11.339593 2.163448 9.450581 46 H 7.315543 4.032620 8.835651 2.144818 6.981884 47 H 10.746568 5.075064 13.187780 3.407519 10.795505 48 H 9.384138 5.896528 11.128782 3.407726 8.735248 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133308 8.072624 7.511677 8.386586 33 H 5.709735 4.911504 6.804924 6.148289 6.998931 34 H 7.048142 6.464111 8.263996 7.770498 8.588462 35 H 6.211564 4.667556 7.149920 5.852200 7.001081 36 H 7.676299 6.349163 8.732426 7.586841 8.698719 37 H 6.506718 5.546944 7.603098 6.796149 7.734627 38 H 6.924804 5.236858 7.774011 6.310348 7.511370 39 H 8.794851 7.002200 9.678306 8.076355 9.363722 40 H 11.139569 10.224102 12.374186 11.553790 12.569787 41 H 11.209331 9.477716 12.141189 10.556071 11.849057 42 H 9.172683 8.486602 10.285213 9.676507 10.519698 43 H 2.924132 4.318465 4.259326 5.319252 5.300015 44 H 9.621270 8.125424 10.326195 8.942977 10.019237 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314827 3.267287 0.000000 34 H 9.949042 2.606442 1.780764 0.000000 35 H 8.242579 3.058884 4.237510 4.730083 0.000000 36 H 9.976747 2.501386 4.709212 4.529980 1.776824 37 H 9.043412 2.479272 4.850788 4.872645 1.774744 38 H 8.676832 4.031684 2.579980 3.457965 3.467097 39 H 10.511522 4.295904 4.523061 4.587538 3.519200 40 H 13.926504 4.492670 6.144099 4.649953 6.461722 41 H 12.992848 5.783564 6.598873 6.127108 5.550950 42 H 11.790238 4.886884 3.595783 2.547122 6.814298 43 H 6.634984 5.148144 4.651369 5.356387 5.914030 44 H 10.994405 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913867 7.067249 6.678367 46 H 4.599323 5.561077 4.423951 5.957767 3.807845 47 H 2.672070 8.952577 7.694193 9.104364 8.170297 48 H 2.674057 8.040053 6.640254 8.296581 6.069053 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972024 4.807056 0.000000 39 H 3.126643 4.676650 2.427349 0.000000 40 H 4.968843 6.162086 6.053186 4.949699 0.000000 41 H 4.497189 6.266455 4.782465 2.502807 4.297323 42 H 6.391036 7.161952 4.508365 5.347417 4.613610 43 H 6.816733 5.600445 6.645089 8.327420 9.339345 44 H 7.239609 8.323977 3.672051 4.670919 7.088269 45 H 7.989387 6.720073 7.451820 9.301086 11.178748 46 H 5.514468 4.932018 4.326703 5.982565 9.464894 47 H 9.719786 8.518052 8.804420 10.736534 13.278697 48 H 7.830883 7.208562 6.397920 8.050642 11.895022 41 42 43 44 45 41 H 0.000000 42 H 6.216497 0.000000 43 H 10.468841 7.588577 0.000000 44 H 5.794844 4.163030 9.281452 0.000000 45 H 11.648712 9.217458 2.264310 10.098739 0.000000 46 H 8.457024 7.930423 4.785618 7.373278 4.294283 47 H 13.193139 11.100739 4.711442 11.255789 2.455789 48 H 10.499117 10.081449 6.340754 8.908937 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757866 0.0627448 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6985711095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3090 359. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000001192 -0.000000744 2 9 0.000000185 -0.000001213 -0.000000094 3 9 -0.000000050 0.000000360 -0.000000174 4 8 -0.000000058 0.000000661 0.000000368 5 7 -0.000000141 -0.000000261 0.000001272 6 7 -0.000000123 -0.000000136 -0.000000558 7 7 -0.000000081 0.000000270 0.000001837 8 7 -0.000000098 -0.000000662 0.000002639 9 7 -0.000000294 0.000001301 0.000000138 10 6 -0.000000080 0.000000020 -0.000000030 11 6 0.000000240 -0.000000390 -0.000000872 12 6 0.000000129 -0.000000821 0.000000593 13 6 0.000000031 0.000000042 0.000000112 14 6 -0.000000004 0.000000593 -0.000001209 15 6 0.000000115 -0.000000313 -0.000000942 16 6 0.000000236 -0.000000337 -0.000000606 17 6 -0.000000089 0.000000771 0.000000146 18 6 0.000000356 -0.000000254 -0.000000513 19 6 -0.000000235 -0.000000454 -0.000000429 20 6 0.000000015 0.000000879 0.000000035 21 6 -0.000000351 -0.000000891 0.000001499 22 6 0.000000059 -0.000001295 -0.000000880 23 6 0.000000014 0.000000197 0.000000251 24 6 0.000000000 -0.000000056 -0.000000531 25 6 -0.000000172 -0.000000275 0.000001907 26 6 -0.000000015 -0.000000346 -0.000000623 27 6 -0.000000033 0.000000572 -0.000000093 28 6 0.000000031 0.000000020 -0.000000543 29 6 -0.000000152 0.000001040 -0.000000153 30 6 -0.000000169 0.000000629 -0.000000033 31 6 0.000000262 0.000001229 -0.000000243 32 1 0.000000183 -0.000000694 -0.000000896 33 1 0.000000036 -0.000000692 0.000000603 34 1 0.000000104 -0.000001088 0.000000375 35 1 -0.000000000 0.000000867 -0.000001083 36 1 0.000000078 0.000000604 -0.000001326 37 1 0.000000194 0.000000243 -0.000001855 38 1 -0.000000192 0.000000650 0.000000731 39 1 -0.000000201 0.000001216 0.000000227 40 1 0.000000184 -0.000000864 -0.000000349 41 1 -0.000000161 0.000001388 0.000000187 42 1 0.000000036 -0.000001469 0.000001447 43 1 0.000000245 -0.000001637 -0.000000881 44 1 -0.000000377 0.000000529 0.000002665 45 1 0.000000208 -0.000000962 -0.000000737 46 1 -0.000000114 0.000000932 -0.000000216 47 1 0.000000103 -0.000000296 -0.000000492 48 1 -0.000000155 0.000001584 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000070 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= 5.46D-12 DEPred=-2.67D-11 R=-2.04D-01 Trust test=-2.04D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-9.88403151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38950 0.61050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R32 2.59410 0.00000 -0.00000 0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 -0.00000 0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96778 -0.00000 -0.00000 0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 -0.00000 0.00000 1.87442 A21 1.94465 0.00000 -0.00000 0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 0.00000 1.94492 A26 1.90761 -0.00000 -0.00000 0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 0.00000 2.10488 A29 2.02965 -0.00000 -0.00000 0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 -0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 -0.00000 0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 -0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A38 2.18997 -0.00000 -0.00000 0.00000 -0.00000 2.18997 A39 2.08238 0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 -0.00000 0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 -0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 -0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 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 0.000041 0.000004 NO Predicted change in Energy=-4.077392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721247 2.571821 2 9 0 -3.563305 -1.081509 1.750256 3 9 0 -7.003145 -1.086614 -1.416461 4 8 0 -0.861109 0.263017 -1.266417 5 7 0 -2.108794 2.032588 0.713273 6 7 0 1.543381 -1.030780 0.240098 7 7 0 -1.804681 2.730437 -0.400524 8 7 0 -3.487976 3.731862 0.714507 9 7 0 8.626447 0.976601 -1.667284 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573939 0.260457 12 6 0 -1.411878 0.799742 1.011145 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801919 -2.522860 -0.936001 15 6 0 0.473209 -1.397041 0.874662 16 6 0 -3.961895 -0.872440 0.475505 17 6 0 -3.506023 -0.265228 -1.770079 18 6 0 2.642918 -0.977242 1.065331 19 6 0 -5.298926 -1.091091 0.190665 20 6 0 -4.839356 -0.472337 -2.107390 21 6 0 -3.115112 2.640400 1.360357 22 6 0 2.394473 -1.319061 2.371414 23 6 0 -5.715841 -0.882088 -1.115287 24 6 0 3.936047 -0.568144 0.499411 25 6 0 -2.661453 3.737621 -0.355474 26 6 0 5.118844 -0.609048 1.251260 27 6 0 3.995110 -0.122724 -0.828455 28 6 0 6.325094 -0.212468 0.699464 29 6 0 5.196989 0.275480 -1.390851 30 6 0 6.371538 0.234044 -0.628602 31 6 0 7.614826 0.643477 -1.202018 32 1 0 -1.536541 -2.017188 1.023375 33 1 0 -0.351220 1.024853 1.150457 34 1 0 -1.821701 0.405573 1.941216 35 1 0 -0.139622 -2.106760 -1.696435 36 1 0 -1.790437 -2.680086 -1.375171 37 1 0 -0.406717 -3.491404 -0.618874 38 1 0 -1.041925 1.220494 -1.327634 39 1 0 -2.795739 0.047131 -2.527376 40 1 0 -5.987950 -1.412739 0.962336 41 1 0 -5.199575 -0.321582 -3.118697 42 1 0 -3.531535 2.262173 2.283747 43 1 0 3.077078 -1.351390 3.208469 44 1 0 -2.680768 4.500106 -1.121936 45 1 0 5.103975 -0.961166 2.277608 46 1 0 3.079662 -0.093585 -1.408898 47 1 0 7.235629 -0.248679 1.288008 48 1 0 5.233724 0.620567 -2.418738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608800 4.267310 6.290360 0.000000 5 N 5.067103 3.590060 6.182222 2.933816 0.000000 6 N 2.560281 5.325541 8.705770 3.118505 4.790251 7 N 5.927953 4.716942 6.528862 2.779975 1.349082 8 N 7.147252 4.924123 6.333652 4.780939 2.188533 9 N 9.349039 12.825967 15.767179 9.522794 11.046609 10 C 3.857077 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665047 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635760 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947522 3.769019 6.059551 4.199098 1.341949 22 C 1.711967 5.994780 10.134953 5.131823 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620264 11.117792 5.178965 6.584045 25 C 7.067914 5.335864 6.576415 4.017951 2.086813 26 C 4.704571 8.709301 12.421249 6.546681 7.714041 27 C 4.969550 8.043547 11.056059 4.891162 6.654317 28 C 6.078417 9.981975 13.523433 7.465406 8.727597 29 C 6.287439 9.404824 12.275961 6.059388 7.803155 30 C 6.763993 10.300036 13.462802 7.260774 8.772197 31 C 8.189153 11.689402 14.721559 8.484714 10.007336 32 H 2.771179 2.347685 6.058262 3.301317 4.101746 33 H 3.279883 3.887673 7.436093 2.584891 2.072613 34 H 3.390621 2.298056 6.352007 3.351413 2.058505 35 H 4.375480 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932786 5.450981 3.088258 5.164518 37 H 3.825541 4.624329 7.066260 3.836856 5.931793 38 H 5.200373 4.596736 6.392713 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849638 3.386123 6.079309 4.871496 2.131499 43 H 2.447902 6.803962 11.093736 6.175778 6.676120 44 H 8.004252 6.338988 7.069733 4.613562 3.127905 45 H 4.436945 8.684142 12.658762 7.045635 7.964531 46 H 4.894650 7.421944 10.131593 3.959437 5.995356 47 H 6.780631 10.840860 14.517541 8.505533 9.636013 48 H 7.110597 9.882575 12.395967 6.213105 8.106532 6 7 8 9 10 6 N 0.000000 7 N 5.076089 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653124 12.650045 0.000000 10 C 3.219778 2.971847 4.484030 10.357997 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391016 1.545683 13 C 4.661748 3.413566 4.376848 11.802354 1.533383 14 C 3.018269 5.374886 7.004329 10.083406 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634795 12.902591 2.575382 17 C 5.488476 3.707324 4.706401 12.196292 2.545599 18 C 1.375811 5.973002 7.738643 6.862019 4.427778 19 C 6.842751 5.211845 5.178303 14.200117 3.864622 20 C 6.823628 4.730793 5.240669 13.550681 3.840644 21 C 6.036066 2.196824 1.321908 12.239242 3.590379 22 C 2.313000 6.458713 7.928454 7.772943 4.804338 23 C 7.386169 5.372001 5.440594 14.472755 4.330026 24 C 2.450739 6.681802 8.582100 5.392649 5.533338 25 C 6.385373 1.323068 1.352047 11.694476 4.115734 26 C 3.739550 7.862299 9.654478 4.830679 6.822998 27 C 2.824419 6.477748 8.557753 4.833367 5.586919 28 C 4.872929 8.715728 10.576120 3.508789 7.918820 29 C 4.208938 7.485382 9.581635 3.511292 6.878000 30 C 5.066115 8.551875 10.547450 2.591305 7.948109 31 C 6.461059 9.681163 11.682612 1.162248 9.264827 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940050 2.725272 4.166196 9.409596 2.157530 34 H 4.034934 3.299853 3.917332 11.068475 2.192961 35 H 2.782156 5.277337 7.149379 9.292574 2.821640 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255055 6.380697 7.965402 10.132140 3.498323 38 H 3.769593 1.929056 4.057151 9.677410 1.932008 39 H 5.258210 3.564523 4.956434 11.492171 2.703829 40 H 7.575518 6.043429 5.725226 15.040095 4.727884 41 H 7.566501 5.313059 5.835532 13.962477 4.710960 42 H 6.385516 3.225927 2.150441 12.848341 3.997231 43 H 3.356522 7.315581 8.669443 7.745193 5.823516 44 H 7.091493 2.102306 2.148093 11.856037 4.950860 45 H 4.102940 8.278276 9.914102 5.632489 7.118241 46 H 2.440837 5.731381 7.891563 5.654987 4.800048 47 H 5.840503 9.667134 11.452918 3.488472 8.900258 48 H 4.838904 7.619966 9.775757 3.493138 7.203194 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427412 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543760 7.031997 5.322559 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140367 26 C 6.164377 6.685257 8.328176 6.595621 4.727017 27 C 5.209636 5.785376 7.039584 5.365045 4.114399 28 C 7.353956 7.809126 9.428932 7.668571 5.973146 29 C 6.571071 7.051351 8.307928 6.635095 5.499452 30 C 7.534306 7.974356 9.425682 7.691131 6.301630 31 C 8.908447 9.295369 10.723866 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934117 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714860 3.426162 5.380443 7.020257 42 H 5.078945 2.872485 3.903505 6.380762 5.604761 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979278 45 H 6.352386 6.867391 8.598833 6.902590 4.858214 46 H 4.552320 5.179630 6.189226 4.603442 3.702330 47 H 8.295290 8.715229 10.415139 8.644090 6.871675 48 H 7.033790 7.480656 8.555452 6.964813 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808524 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288952 6.806561 4.478978 4.968643 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903838 7.786318 1.469629 9.254918 9.154905 25 C 4.861517 4.328649 7.237747 5.529104 5.053337 26 C 9.117620 9.145219 2.510049 10.482707 10.510232 27 C 8.097920 7.561346 2.478921 9.399757 8.933403 28 C 10.310571 10.136681 3.778513 11.668277 11.514813 29 C 9.417333 8.728035 3.758380 10.702006 10.089642 30 C 10.450991 9.955826 4.270742 11.773993 11.330046 31 C 11.795447 11.172365 5.699779 13.103941 12.536802 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602845 5.466096 5.744433 34 H 2.891722 4.130451 4.755226 4.170794 5.125249 35 H 4.566250 3.837880 4.079913 5.586693 4.992767 36 H 3.377546 2.988433 5.339510 4.157673 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777228 7.078292 4.330016 5.335731 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749553 4.879502 7.945257 6.311826 5.509610 45 H 9.243670 9.539401 2.743479 10.610964 10.878281 46 H 7.330833 6.597815 2.663345 8.588035 7.958781 47 H 11.244278 11.168494 4.655468 12.610665 12.545279 48 H 9.755261 8.808438 4.626447 10.985238 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794538 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590019 7.924484 0.000000 26 C 8.852617 3.030026 11.093489 1.402127 9.055835 27 C 7.936057 3.772588 9.744818 1.401826 7.709462 28 C 9.883983 4.412454 12.195320 2.423649 9.872899 29 C 9.069344 4.954926 10.977511 2.423791 8.649482 30 C 9.987144 5.218168 12.148554 2.801346 9.692502 31 C 11.210934 6.623674 13.417957 4.230403 10.765328 32 H 4.929358 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810971 6.127738 4.619758 3.868348 34 H 2.646651 4.575539 5.115135 6.014864 4.133100 35 H 6.382244 4.856902 5.738621 4.878540 6.504967 36 H 6.127434 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637624 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129467 5.596206 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284263 40 H 4.983930 8.500547 2.161516 9.970624 6.271237 41 H 5.760230 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119669 8.182868 3.146343 43 H 7.595598 1.080581 9.809716 2.947932 8.457569 44 H 3.131922 8.474920 6.178974 8.491064 1.081304 45 H 9.020311 2.734646 11.339595 2.163448 9.450587 46 H 7.315645 4.032621 8.835656 2.144818 6.981995 47 H 10.746620 5.075064 13.187783 3.407519 10.795548 48 H 9.384260 5.896529 11.128788 3.407726 8.735383 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709763 4.911579 6.804964 6.148368 6.998994 34 H 7.048167 6.464167 8.264030 7.770559 8.588513 35 H 6.211562 4.667526 7.149911 5.852168 7.001060 36 H 7.676295 6.349138 8.732417 7.586813 8.698699 37 H 6.506704 5.546891 7.603073 6.796093 7.734584 38 H 6.924810 5.236901 7.774026 6.310396 7.511403 39 H 8.794844 7.002200 9.678300 8.076356 9.363720 40 H 11.139581 10.224116 12.374200 11.553806 12.569802 41 H 11.209323 9.477710 12.141181 10.556064 11.849049 42 H 9.172731 8.486690 10.285278 9.676608 10.519788 43 H 2.924133 4.318468 4.259327 5.319255 5.300018 44 H 9.621302 8.125517 10.326248 8.943088 10.019327 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314895 3.267285 0.000000 34 H 9.949099 2.606438 1.780764 0.000000 35 H 8.242556 3.058884 4.237519 4.730085 0.000000 36 H 9.976725 2.501384 4.709217 4.529978 1.776824 37 H 9.043365 2.479274 4.850793 4.872645 1.774743 38 H 8.676870 4.031684 2.579978 3.457966 3.467100 39 H 10.511521 4.295908 4.523059 4.587542 3.519186 40 H 13.926521 4.492675 6.144100 4.649957 6.461708 41 H 12.992840 5.783569 6.598872 6.127113 5.550929 42 H 11.790339 4.886867 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651363 5.356387 5.914036 44 H 10.994511 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839936 5.913873 7.067257 6.678376 46 H 4.599323 5.561073 4.424043 5.957834 3.807800 47 H 2.672071 8.952576 7.694224 9.104392 8.170293 48 H 2.674057 8.040048 6.640347 8.296652 6.069010 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053184 4.949699 0.000000 41 H 4.497182 6.266449 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508362 5.347402 4.613576 43 H 6.816736 5.600450 6.645074 8.327410 9.339358 44 H 7.239611 8.323978 3.672053 4.670916 7.088256 45 H 7.989393 6.720077 7.451812 9.301076 11.178759 46 H 5.514435 4.931952 4.326764 5.982569 9.464909 47 H 9.719780 8.518034 8.804428 10.736527 13.278710 48 H 7.830848 7.208494 6.397984 8.050646 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216475 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794836 4.163030 9.281444 0.000000 45 H 11.648705 9.217482 2.264308 10.098743 0.000000 46 H 8.457019 7.930520 4.785621 7.373391 4.294283 47 H 13.193130 11.100797 4.711443 11.255830 2.455788 48 H 10.499110 10.081567 6.340757 8.909080 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978786844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000221 -0.000001353 -0.000000954 2 9 0.000000143 -0.000001148 -0.000000414 3 9 -0.000000024 0.000000361 -0.000000113 4 8 -0.000000103 0.000000644 0.000000229 5 7 0.000000046 -0.000000600 0.000001169 6 7 0.000000060 -0.000000019 -0.000000582 7 7 -0.000000262 0.000000124 0.000001706 8 7 -0.000000129 -0.000000426 0.000002155 9 7 -0.000000144 0.000001413 0.000000069 10 6 0.000000046 -0.000000007 0.000000029 11 6 0.000000129 -0.000000187 -0.000000709 12 6 -0.000000026 -0.000000580 0.000000563 13 6 0.000000004 0.000000081 -0.000000039 14 6 0.000000099 0.000000433 -0.000001280 15 6 0.000000138 -0.000000492 -0.000000726 16 6 0.000000077 -0.000000534 0.000000004 17 6 -0.000000134 0.000000754 0.000000051 18 6 0.000000080 -0.000000451 -0.000000635 19 6 0.000000094 -0.000000409 -0.000000202 20 6 -0.000000112 0.000000855 0.000000092 21 6 -0.000000054 -0.000000975 0.000001695 22 6 0.000000244 -0.000001162 -0.000000826 23 6 -0.000000024 0.000000294 -0.000000187 24 6 0.000000053 -0.000000058 -0.000000483 25 6 -0.000000294 -0.000000009 0.000002276 26 6 0.000000136 -0.000000399 -0.000000582 27 6 -0.000000039 0.000000686 -0.000000274 28 6 0.000000048 -0.000000027 -0.000000449 29 6 -0.000000081 0.000001052 -0.000000088 30 6 -0.000000048 0.000000707 -0.000000206 31 6 -0.000000173 0.000001049 -0.000000022 32 1 0.000000161 -0.000000646 -0.000000958 33 1 0.000000003 -0.000000659 0.000000632 34 1 0.000000078 -0.000001189 0.000000393 35 1 0.000000019 0.000000911 -0.000001088 36 1 0.000000057 0.000000639 -0.000001302 37 1 0.000000153 0.000000313 -0.000001818 38 1 -0.000000148 0.000000637 0.000000785 39 1 -0.000000148 0.000001200 0.000000250 40 1 0.000000117 -0.000000874 -0.000000356 41 1 -0.000000164 0.000001385 0.000000202 42 1 -0.000000033 -0.000001474 0.000001563 43 1 0.000000263 -0.000001573 -0.000000862 44 1 -0.000000322 0.000000425 0.000002673 45 1 0.000000181 -0.000000962 -0.000000778 46 1 -0.000000082 0.000000937 -0.000000175 47 1 0.000000078 -0.000000297 -0.000000518 48 1 -0.000000187 0.000001612 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000026 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= -7.28D-12 DEPred=-4.08D-11 R= 1.78D-01 Trust test= 1.78D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.17949339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74169 0.25831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61616 0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 -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 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.973781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721259 2.571820 2 9 0 -3.563303 -1.081504 1.750259 3 9 0 -7.003149 -1.086609 -1.416452 4 8 0 -0.861109 0.263008 -1.266423 5 7 0 -2.108786 2.032587 0.713265 6 7 0 1.543379 -1.030783 0.240099 7 7 0 -1.804673 2.730432 -0.400535 8 7 0 -3.487959 3.731869 0.714498 9 7 0 8.626439 0.976623 -1.667276 10 6 0 -1.548772 -0.219162 -0.143085 11 6 0 -0.888390 -1.573944 0.260457 12 6 0 -1.411873 0.799740 1.011139 13 6 0 -3.027572 -0.455755 -0.472382 14 6 0 -0.801922 -2.522868 -0.935999 15 6 0 0.473207 -1.397048 0.874662 16 6 0 -3.961895 -0.872438 0.475509 17 6 0 -3.506026 -0.265232 -1.770078 18 6 0 2.642916 -0.977247 1.065332 19 6 0 -5.298927 -1.091086 0.190672 20 6 0 -4.839360 -0.472338 -2.107386 21 6 0 -3.115098 2.640406 1.360351 22 6 0 2.394472 -1.319071 2.371413 23 6 0 -5.715844 -0.882085 -1.115281 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661441 3.737620 -0.355485 26 6 0 5.118843 -0.609058 1.251258 27 6 0 3.995104 -0.122709 -0.828449 28 6 0 6.325092 -0.212472 0.699463 29 6 0 5.196982 0.275501 -1.390842 30 6 0 6.371533 0.234055 -0.628597 31 6 0 7.614820 0.643495 -1.202012 32 1 0 -1.536543 -2.017190 1.023376 33 1 0 -0.351215 1.024848 1.150450 34 1 0 -1.821697 0.405574 1.941212 35 1 0 -0.139624 -2.106770 -1.696433 36 1 0 -1.790440 -2.680092 -1.375170 37 1 0 -0.406722 -3.491412 -0.618871 38 1 0 -1.041923 1.220485 -1.327641 39 1 0 -2.795742 0.047123 -2.527377 40 1 0 -5.987951 -1.412730 0.962344 41 1 0 -5.199580 -0.321586 -3.118693 42 1 0 -3.531520 2.262185 2.283743 43 1 0 3.077077 -1.351402 3.208468 44 1 0 -2.680754 4.500102 -1.121949 45 1 0 5.103976 -0.961189 2.277602 46 1 0 3.079655 -0.093562 -1.408889 47 1 0 7.235628 -0.248691 1.288005 48 1 0 5.233714 0.620600 -2.418726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067109 3.590062 6.182223 2.933815 0.000000 6 N 2.560281 5.325538 8.705770 3.118504 4.790243 7 N 5.927958 4.716943 6.528863 2.779974 1.349082 8 N 7.147257 4.924128 6.333659 4.780940 2.188533 9 N 9.349039 12.825960 15.767177 9.522789 11.046588 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665052 2.951953 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113239 6.383486 2.806026 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244770 9.960812 4.387881 5.635754 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769023 6.059556 4.199098 1.341949 22 C 1.711967 5.994777 10.134952 5.131826 5.853410 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620260 11.117791 5.178964 6.584034 25 C 7.067920 5.335867 6.576418 4.017951 2.086813 26 C 4.704571 8.709297 12.421249 6.546682 7.714035 27 C 4.969550 8.043540 11.056058 4.891156 6.654296 28 C 6.078417 9.981971 13.523433 7.465406 8.727588 29 C 6.287438 9.404816 12.275960 6.059382 7.803131 30 C 6.763993 10.300030 13.462801 7.260770 8.772179 31 C 8.189153 11.689395 14.721558 8.484710 10.007316 32 H 2.771178 2.347685 6.058261 3.301317 4.101747 33 H 3.279889 3.887673 7.436093 2.584892 2.072613 34 H 3.390626 2.298055 6.352005 3.351413 2.058505 35 H 4.375477 4.965122 6.944573 2.514219 5.178661 36 H 4.786860 3.932789 5.450984 3.088255 5.164519 37 H 3.825536 4.624330 7.066262 3.836855 5.931793 38 H 5.200378 4.596736 6.392713 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319356 3.862090 40 H 6.927119 2.570883 2.606848 5.836095 5.194245 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849642 3.386129 6.079316 4.871497 2.131499 43 H 2.447902 6.803960 11.093736 6.175782 6.676122 44 H 8.004257 6.338991 7.069736 4.613561 3.127905 45 H 4.436945 8.684140 12.658762 7.045638 7.964533 46 H 4.894649 7.421936 10.131591 3.959427 5.995329 47 H 6.780631 10.840857 14.517540 8.505533 9.636007 48 H 7.110597 9.882566 12.395965 6.213095 8.106503 6 7 8 9 10 6 N 0.000000 7 N 5.076081 0.000000 8 N 6.944225 2.253803 0.000000 9 N 7.605097 10.653102 12.650015 0.000000 10 C 3.219775 2.971847 4.484032 10.357991 0.000000 11 C 2.491774 4.450184 5.925839 10.037606 1.560251 12 C 3.560734 2.423776 3.604929 10.391001 1.545683 13 C 4.661746 3.413566 4.376852 11.802350 1.533383 14 C 3.018271 5.374885 7.004332 10.083412 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512579 4.289724 4.634800 12.902586 2.575382 17 C 5.488476 3.707324 4.706406 12.196290 2.545599 18 C 1.375811 5.972997 7.738636 6.862019 4.427777 19 C 6.842750 5.211846 5.178309 14.200113 3.864622 20 C 6.823628 4.730794 5.240675 13.550680 3.840644 21 C 6.036058 2.196824 1.321908 12.239215 3.590380 22 C 2.313000 6.458715 7.928453 7.772942 4.804339 23 C 7.386168 5.372002 5.440600 14.472753 4.330026 24 C 2.450739 6.681792 8.582086 5.392648 5.533334 25 C 6.385365 1.323068 1.352047 11.694449 4.115735 26 C 3.739550 7.862295 9.654470 4.830679 6.822997 27 C 2.824420 6.477726 8.557726 4.833367 5.586912 28 C 4.872928 8.715719 10.576107 3.508789 7.918817 29 C 4.208938 7.485357 9.581604 3.511291 6.877992 30 C 5.066115 8.551857 10.547426 2.591305 7.948104 31 C 6.461059 9.681142 11.682584 1.162248 9.264821 32 H 3.327528 4.963803 6.079071 10.931091 2.143289 33 H 2.940041 2.725273 4.166195 9.409579 2.157530 34 H 4.034927 3.299853 3.917332 11.068461 2.192961 35 H 2.782158 5.277335 7.149381 9.292580 2.821640 36 H 4.055079 5.497626 6.954245 11.043925 2.762719 37 H 3.255060 6.380696 7.965405 10.132152 3.498323 38 H 3.769589 1.929055 4.057151 9.677399 1.932008 39 H 5.258210 3.564523 4.956437 11.492170 2.703829 40 H 7.575516 6.043430 5.725232 15.040090 4.727884 41 H 7.566501 5.313059 5.835538 13.962478 4.710960 42 H 6.385508 3.225927 2.150441 12.848315 3.997233 43 H 3.356522 7.315583 8.669442 7.745192 5.823517 44 H 7.091485 2.102306 2.148093 11.856007 4.950860 45 H 4.102939 8.278280 9.914103 5.632489 7.118243 46 H 2.440837 5.731351 7.891530 5.654987 4.800038 47 H 5.840503 9.667129 11.452908 3.488472 8.900257 48 H 4.838904 7.619933 9.775719 3.493138 7.203184 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834280 4.483823 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670694 4.427407 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852055 5.820565 20 C 4.736072 4.805315 2.440510 4.677363 6.162067 21 C 4.891702 2.531991 3.598998 6.106014 5.423362 22 C 3.911301 4.563767 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543752 7.031995 5.322562 3.580381 25 C 5.633454 3.472783 4.210952 6.556563 6.140366 26 C 6.164376 6.685253 8.328175 6.595621 4.727016 27 C 5.209636 5.785360 7.039579 5.365052 4.114399 28 C 7.353955 7.809119 9.428931 7.668572 5.973146 29 C 6.571072 7.051333 8.307923 6.635104 5.499452 30 C 7.534306 7.974343 9.425679 7.691136 6.301630 31 C 8.908447 9.295355 10.723862 8.996564 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573190 34 H 2.759437 1.090117 2.832218 4.230136 3.107017 35 H 2.161937 4.171015 3.544629 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771428 3.741288 39 H 3.746714 3.873322 2.128294 3.621140 4.934118 40 H 5.150161 5.083099 3.426089 5.633028 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078948 2.872485 3.903510 6.380766 5.604760 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482103 4.455649 5.010264 7.272324 6.979276 45 H 6.352385 6.867393 8.598834 6.902587 4.858213 46 H 4.552321 5.179609 6.189220 4.603454 3.702330 47 H 8.295289 8.715224 10.415139 8.644090 6.871675 48 H 7.033791 7.480635 8.555446 6.964824 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808524 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720227 4.288956 6.806554 4.478983 4.968648 22 C 6.648108 7.285492 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786318 1.469629 9.254916 9.154905 25 C 4.861519 4.328651 7.237740 5.529107 5.053340 26 C 9.117618 9.145220 2.510049 10.482705 10.510232 27 C 8.097915 7.561344 2.478921 9.399753 8.933402 28 C 10.310568 10.136681 3.778513 11.668275 11.514813 29 C 9.417327 8.728033 3.758380 10.702002 10.089641 30 C 10.450986 9.955824 4.270742 11.773990 11.330046 31 C 11.795442 11.172363 5.699779 13.103938 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805917 33 H 4.134278 4.488499 3.602839 5.466096 5.744433 34 H 2.891721 4.130450 4.755221 4.170793 5.125248 35 H 4.566253 3.837883 4.079914 5.586697 4.992771 36 H 3.377550 2.988434 5.339511 4.157677 3.834870 37 H 4.549279 4.619437 4.296261 5.509137 5.565856 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644283 4.777233 7.078284 4.330023 5.335736 43 H 7.566083 8.324838 2.218450 8.906868 9.576066 44 H 5.749555 4.879503 7.945251 6.311829 5.509613 45 H 9.243670 9.539402 2.743478 10.610963 10.878282 46 H 7.330827 6.597811 2.663345 8.588031 7.958779 47 H 11.244276 11.168495 4.655468 12.610664 12.545280 48 H 9.755255 8.808434 4.626447 10.985234 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029968 8.838847 0.000000 24 C 7.794525 2.538645 9.791053 0.000000 25 C 2.086570 7.652997 5.590022 7.924472 0.000000 26 C 8.852610 3.030026 11.093488 1.402127 9.055829 27 C 7.936033 3.772588 9.744816 1.401826 7.709437 28 C 9.883971 4.412454 12.195320 2.423649 9.872888 29 C 9.069317 4.954925 10.977509 2.423791 8.649453 30 C 9.987122 5.218168 12.148552 2.801346 9.692480 31 C 11.210909 6.623674 13.417955 4.230403 10.765303 32 H 4.929361 4.213960 4.829997 5.685374 6.023662 33 H 3.208292 3.810972 6.127738 4.619747 3.868348 34 H 2.646651 4.575539 5.115134 6.014856 4.133100 35 H 6.382246 4.856901 5.738625 4.878542 6.504967 36 H 6.127438 5.779511 4.325409 6.384904 6.556328 37 H 6.989407 4.637623 5.936479 5.353099 7.577072 38 H 3.679610 5.651651 5.129467 5.596202 3.147045 39 H 4.684179 7.266564 3.374083 7.406547 4.284264 40 H 4.983935 8.500545 2.161516 9.970622 6.271240 41 H 5.760234 9.423687 2.143443 9.829095 5.527624 42 H 1.081255 6.924628 5.119675 8.182855 3.146343 43 H 7.595598 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474921 6.178977 8.491051 1.081304 45 H 9.020311 2.734646 11.339595 2.163448 9.450590 46 H 7.315616 4.032621 8.835653 2.144818 6.981962 47 H 10.746611 5.075064 13.187782 3.407519 10.795541 48 H 9.384227 5.896529 11.128785 3.407726 8.735345 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709758 4.911559 6.804956 6.148347 6.998979 34 H 7.048163 6.464152 8.264024 7.770544 8.588501 35 H 6.211562 4.667534 7.149912 5.852176 7.001065 36 H 7.676294 6.349144 8.732418 7.586820 8.698703 37 H 6.506705 5.546905 7.603077 6.796107 7.734594 38 H 6.924809 5.236889 7.774023 6.310382 7.511394 39 H 8.794845 7.002199 9.678301 8.076354 9.363719 40 H 11.139579 10.224112 12.374197 11.553801 12.569799 41 H 11.209325 9.477710 12.141182 10.556064 11.849050 42 H 9.172722 8.486667 10.285265 9.676582 10.519767 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621296 8.125491 10.326237 8.943058 10.019304 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314879 3.267285 0.000000 34 H 9.949085 2.606439 1.780764 0.000000 35 H 8.242561 3.058884 4.237517 4.730085 0.000000 36 H 9.976730 2.501385 4.709215 4.529978 1.776824 37 H 9.043376 2.479274 4.850792 4.872645 1.774743 38 H 8.676860 4.031684 2.579978 3.457965 3.467099 39 H 10.511520 4.295907 4.523060 4.587541 3.519188 40 H 13.926517 4.492675 6.144100 4.649956 6.461711 41 H 12.992840 5.783568 6.598873 6.127112 5.550934 42 H 11.790315 4.886871 3.595789 2.547121 6.814289 43 H 6.634987 5.148145 4.651364 5.356388 5.914034 44 H 10.994484 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913875 7.067258 6.678372 46 H 4.599323 5.561074 4.424017 5.957815 3.807813 47 H 2.672071 8.952576 7.694219 9.104388 8.170292 48 H 2.674057 8.040050 6.640322 8.296633 6.069022 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807058 0.000000 39 H 3.126646 4.676648 2.427349 0.000000 40 H 4.968830 6.162083 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391018 7.161941 4.508362 5.347405 4.613583 43 H 6.816735 5.600448 6.645078 8.327412 9.339356 44 H 7.239611 8.323977 3.672052 4.670917 7.088259 45 H 7.989389 6.720072 7.451816 9.301078 11.178758 46 H 5.514445 4.931971 4.326746 5.982566 9.464905 47 H 9.719780 8.518036 8.804427 10.736528 13.278708 48 H 7.830858 7.208512 6.397965 8.050643 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216480 0.000000 43 H 10.468837 7.588589 0.000000 44 H 5.794838 4.163030 9.281446 0.000000 45 H 11.648706 9.217482 2.264309 10.098746 0.000000 46 H 8.457018 7.930492 4.785620 7.373357 4.294283 47 H 13.193131 11.100787 4.711443 11.255823 2.455789 48 H 10.499110 10.081536 6.340756 8.909039 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980770573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000275 -0.000001400 -0.000000938 2 9 0.000000161 -0.000001160 -0.000000345 3 9 -0.000000029 0.000000357 -0.000000130 4 8 -0.000000083 0.000000630 0.000000261 5 7 -0.000000039 -0.000000478 0.000001277 6 7 0.000000044 -0.000000071 -0.000000623 7 7 -0.000000249 0.000000028 0.000001591 8 7 -0.000000279 -0.000000692 0.000002197 9 7 -0.000000128 0.000001395 0.000000058 10 6 -0.000000027 -0.000000006 -0.000000001 11 6 0.000000103 -0.000000208 -0.000000751 12 6 -0.000000001 -0.000000632 0.000000579 13 6 -0.000000018 0.000000071 0.000000010 14 6 0.000000076 0.000000461 -0.000001254 15 6 0.000000108 -0.000000438 -0.000000726 16 6 0.000000090 -0.000000492 -0.000000198 17 6 -0.000000092 0.000000751 0.000000118 18 6 0.000000152 -0.000000472 -0.000000605 19 6 0.000000081 -0.000000418 -0.000000230 20 6 -0.000000095 0.000000865 0.000000074 21 6 -0.000000060 -0.000000901 0.000001715 22 6 0.000000180 -0.000001113 -0.000000794 23 6 -0.000000024 0.000000265 -0.000000071 24 6 0.000000051 -0.000000054 -0.000000497 25 6 -0.000000118 0.000000138 0.000002340 26 6 0.000000157 -0.000000376 -0.000000567 27 6 -0.000000013 0.000000686 -0.000000300 28 6 0.000000070 0.000000021 -0.000000561 29 6 0.000000005 0.000001038 -0.000000052 30 6 0.000000004 0.000000708 -0.000000219 31 6 -0.000000325 0.000001014 0.000000049 32 1 0.000000169 -0.000000647 -0.000000964 33 1 0.000000001 -0.000000647 0.000000624 34 1 0.000000089 -0.000001161 0.000000383 35 1 0.000000020 0.000000908 -0.000001089 36 1 0.000000069 0.000000639 -0.000001295 37 1 0.000000159 0.000000308 -0.000001821 38 1 -0.000000158 0.000000655 0.000000776 39 1 -0.000000160 0.000001210 0.000000241 40 1 0.000000134 -0.000000875 -0.000000364 41 1 -0.000000172 0.000001391 0.000000180 42 1 0.000000005 -0.000001451 0.000001480 43 1 0.000000262 -0.000001567 -0.000000860 44 1 -0.000000332 0.000000444 0.000002652 45 1 0.000000176 -0.000000941 -0.000000760 46 1 -0.000000091 0.000000923 -0.000000182 47 1 0.000000051 -0.000000290 -0.000000508 48 1 -0.000000199 0.000001581 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002652 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000027 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= 5.91D-12 DEPred=-3.97D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.64197737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 -0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 0.00000 0.00000 0.00000 2.12261 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 0.00000 0.00000 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 0.00000 0.00000 -0.00000 -0.00000 3.10187 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00000 -0.00000 -0.99422 D11 1.08934 -0.00000 0.00000 -0.00001 -0.00001 1.08933 D12 -3.13123 -0.00000 0.00000 -0.00001 -0.00001 -3.13123 D13 2.09611 -0.00000 0.00000 -0.00001 -0.00001 2.09610 D14 -2.10352 -0.00000 0.00000 -0.00001 -0.00001 -2.10353 D15 -0.04090 -0.00000 0.00000 -0.00001 -0.00001 -0.04091 D16 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D17 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D18 -3.10160 0.00000 0.00000 0.00001 0.00001 -3.10159 D19 0.04681 -0.00000 0.00000 0.00001 0.00001 0.04682 D20 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D21 -3.12479 -0.00000 0.00000 0.00000 0.00000 -3.12479 D22 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 -0.00000 0.00000 -0.00000 -0.00000 -3.13385 D24 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D26 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D30 -0.90733 -0.00000 0.00000 -0.00001 -0.00001 -0.90734 D31 1.25611 -0.00000 0.00000 -0.00001 -0.00001 1.25610 D32 -2.97754 -0.00000 0.00000 -0.00001 -0.00001 -2.97755 D33 -2.97794 -0.00000 0.00000 -0.00001 -0.00001 -2.97795 D34 -0.81450 -0.00000 0.00000 -0.00001 -0.00001 -0.81451 D35 1.23504 -0.00000 0.00000 -0.00001 -0.00001 1.23503 D36 1.18914 -0.00000 0.00000 -0.00001 -0.00001 1.18913 D37 -2.93061 -0.00000 0.00000 -0.00001 -0.00001 -2.93062 D38 -0.88107 -0.00000 0.00000 -0.00001 -0.00001 -0.88108 D39 1.17210 0.00000 0.00000 0.00000 0.00000 1.17210 D40 -0.91222 -0.00000 0.00000 0.00000 0.00000 -0.91221 D41 -3.01295 -0.00000 0.00000 0.00000 0.00000 -3.01295 D42 -3.05994 0.00000 0.00000 0.00000 0.00000 -3.05993 D43 1.13893 0.00000 0.00000 0.00000 0.00000 1.13894 D44 -0.96180 0.00000 0.00000 0.00000 0.00000 -0.96180 D45 -0.95516 0.00000 0.00000 0.00000 0.00000 -0.95515 D46 -3.03947 -0.00000 0.00000 0.00000 0.00000 -3.03947 D47 1.14298 -0.00000 0.00000 0.00000 0.00000 1.14298 D48 -3.08548 -0.00000 0.00000 0.00000 0.00000 -3.08548 D49 0.06267 -0.00000 0.00000 0.00000 0.00000 0.06268 D50 1.13784 -0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 -0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.97456 -0.00000 0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 0.00000 0.00000 0.00000 0.00000 2.17360 D54 1.12464 0.00000 0.00000 -0.00000 -0.00000 1.12464 D55 -0.97655 0.00000 0.00000 -0.00000 -0.00000 -0.97655 D56 -3.06771 0.00000 0.00000 -0.00000 -0.00000 -3.06771 D57 -1.06628 0.00000 0.00000 -0.00000 -0.00000 -1.06629 D58 3.11571 0.00000 0.00000 -0.00000 -0.00000 3.11570 D59 1.02455 0.00000 0.00000 -0.00000 -0.00000 1.02455 D60 -3.11777 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D61 1.06422 -0.00000 0.00000 -0.00000 -0.00000 1.06422 D62 -1.02693 -0.00000 0.00000 -0.00000 -0.00000 -1.02694 D63 1.93052 -0.00000 0.00000 -0.00002 -0.00002 1.93050 D64 -1.23582 -0.00000 0.00000 -0.00002 -0.00002 -1.23584 D65 -2.17802 -0.00000 0.00000 -0.00002 -0.00002 -2.17804 D66 0.93883 -0.00000 0.00000 -0.00002 -0.00002 0.93881 D67 -0.10803 -0.00000 0.00000 -0.00002 -0.00002 -0.10804 D68 3.00883 -0.00000 0.00000 -0.00002 -0.00002 3.00881 D69 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D70 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D71 3.13635 -0.00000 0.00000 0.00000 0.00000 3.13635 D72 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D73 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12895 -0.00000 0.00000 -0.00000 -0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D78 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 0.00000 0.00000 -0.00000 -0.00000 -3.13456 D87 3.13829 0.00000 0.00000 0.00000 0.00000 3.13830 D88 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03796 -0.00000 0.00000 -0.00003 -0.00003 -3.03799 D90 0.10440 -0.00000 0.00000 -0.00003 -0.00003 0.10437 D91 0.10927 -0.00000 0.00000 -0.00003 -0.00003 0.10924 D92 -3.03155 -0.00000 0.00000 -0.00003 -0.00003 -3.03159 D93 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.324314D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721220 2.571826 2 9 0 -3.563309 -1.081520 1.750249 3 9 0 -7.003135 -1.086626 -1.416486 4 8 0 -0.861106 0.263039 -1.266403 5 7 0 -2.108813 2.032589 0.713292 6 7 0 1.543386 -1.030774 0.240098 7 7 0 -1.804698 2.730449 -0.400497 8 7 0 -3.488014 3.731847 0.714525 9 7 0 8.626462 0.976550 -1.667305 10 6 0 -1.548773 -0.219147 -0.143075 11 6 0 -0.888384 -1.573928 0.260458 12 6 0 -1.411889 0.799746 1.011160 13 6 0 -3.027569 -0.455747 -0.472383 14 6 0 -0.801912 -2.522843 -0.936004 15 6 0 0.473212 -1.397028 0.874663 16 6 0 -3.961895 -0.872446 0.475497 17 6 0 -3.506016 -0.265216 -1.770081 18 6 0 2.642922 -0.977231 1.065332 19 6 0 -5.298923 -1.091103 0.190650 20 6 0 -4.839346 -0.472331 -2.107400 21 6 0 -3.115143 2.640385 1.360371 22 6 0 2.394475 -1.319039 2.371416 23 6 0 -5.715834 -0.882094 -1.115304 24 6 0 3.936053 -0.568144 0.499407 25 6 0 -2.661480 3.737624 -0.355447 26 6 0 5.118846 -0.609020 1.251265 27 6 0 3.995123 -0.122763 -0.828471 28 6 0 6.325099 -0.212454 0.699464 29 6 0 5.197004 0.275428 -1.390871 30 6 0 6.371549 0.234018 -0.628615 31 6 0 7.614839 0.643437 -1.202036 32 1 0 -1.536535 -2.017183 1.023375 33 1 0 -0.351233 1.024864 1.150476 34 1 0 -1.821712 0.405569 1.941227 35 1 0 -0.139618 -2.106736 -1.696437 36 1 0 -1.790429 -2.680073 -1.375174 37 1 0 -0.406703 -3.491386 -0.618883 38 1 0 -1.041929 1.220515 -1.327615 39 1 0 -2.795730 0.047151 -2.527373 40 1 0 -5.987949 -1.412760 0.962315 41 1 0 -5.199561 -0.321572 -3.118708 42 1 0 -3.531571 2.262147 2.283755 43 1 0 3.077079 -1.351365 3.208473 44 1 0 -2.680797 4.500114 -1.121903 45 1 0 5.103972 -0.961106 2.277625 46 1 0 3.079679 -0.093644 -1.408921 47 1 0 7.235629 -0.248644 1.288015 48 1 0 5.233744 0.620484 -2.418769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608790 4.267309 6.290361 0.000000 5 N 5.067090 3.590058 6.182221 2.933815 0.000000 6 N 2.560281 5.325549 8.705769 3.118507 4.790268 7 N 5.927938 4.716941 6.528863 2.779977 1.349082 8 N 7.147240 4.924114 6.333638 4.780936 2.188533 9 N 9.349040 12.825983 15.767178 9.522803 11.046655 10 C 3.857070 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359228 2.388828 3.834250 12 C 3.665035 2.951953 6.380744 2.403894 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905471 14 C 3.915709 4.113233 6.383475 2.806030 5.017981 15 C 1.748712 4.142427 7.825694 3.019999 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453939 17 C 6.246780 3.614188 3.609651 2.743774 3.660496 18 C 2.536637 6.244782 9.960814 4.387878 5.635773 19 C 6.524280 2.333409 2.342486 4.863221 4.495265 20 C 7.390010 4.108629 2.353020 4.132123 4.656903 21 C 5.947511 3.769010 6.059540 4.199095 1.341949 22 C 1.711967 5.994786 10.134955 5.131814 5.853408 23 C 7.483953 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620275 11.117792 5.178966 6.584069 25 C 7.067900 5.335860 6.576409 4.017951 2.086813 26 C 4.704571 8.709309 12.421249 6.546676 7.714050 27 C 4.969550 8.043563 11.056060 4.891175 6.654367 28 C 6.078418 9.981986 13.523433 7.465405 8.727615 29 C 6.287439 9.404841 12.275962 6.059402 7.803209 30 C 6.763994 10.300051 13.462802 7.260780 8.772235 31 C 8.189154 11.689417 14.721559 8.484722 10.007379 32 H 2.771181 2.347685 6.058265 3.301317 4.101744 33 H 3.279868 3.887674 7.436093 2.584889 2.072613 34 H 3.390610 2.298058 6.352010 3.351413 2.058505 35 H 4.375486 4.965116 6.944557 2.514221 5.178662 36 H 4.786867 3.932778 5.450971 3.088265 5.164517 37 H 3.825553 4.624327 7.066255 3.836857 5.931793 38 H 5.200361 4.596735 6.392713 0.976322 2.441927 39 H 6.453547 4.490114 4.496863 2.319358 3.862089 40 H 6.927125 2.570883 2.606848 5.836095 5.194241 41 H 8.345637 5.192454 2.595331 4.753419 5.457017 42 H 5.849629 3.386110 6.079294 4.871492 2.131499 43 H 2.447901 6.803969 11.093739 6.175769 6.676117 44 H 8.004237 6.338984 7.069728 4.613562 3.127904 45 H 4.436945 8.684146 12.658762 7.045624 7.964522 46 H 4.894650 7.421963 10.131594 3.959460 5.995423 47 H 6.780631 10.840868 14.517540 8.505528 9.636022 48 H 7.110598 9.882595 12.395968 6.213125 8.106602 6 7 8 9 10 6 N 0.000000 7 N 5.076104 0.000000 8 N 6.944252 2.253803 0.000000 9 N 7.605097 10.653171 12.650111 0.000000 10 C 3.219784 2.971848 4.484026 10.358010 0.000000 11 C 2.491774 4.450186 5.925834 10.037604 1.560251 12 C 3.560757 2.423776 3.604928 10.391050 1.545683 13 C 4.661751 3.413566 4.376838 11.802362 1.533382 14 C 3.018262 5.374888 7.004323 10.083391 2.548245 15 C 1.296953 4.883746 6.482462 8.864026 2.551787 16 C 5.512586 4.289723 4.634783 12.902601 2.575381 17 C 5.488476 3.707325 4.706390 12.196293 2.545599 18 C 1.375811 5.973012 7.738661 6.862019 4.427781 19 C 6.842754 5.211845 5.178290 14.200124 3.864622 20 C 6.823627 4.730794 5.240656 13.550680 3.840644 21 C 6.036085 2.196824 1.321908 12.239300 3.590374 22 C 2.313000 6.458708 7.928456 7.772944 4.804335 23 C 7.386169 5.372002 5.440580 14.472757 4.330026 24 C 2.450739 6.681824 8.582131 5.392649 5.533344 25 C 6.385390 1.323068 1.352047 11.694535 4.115733 26 C 3.739551 7.862304 9.654494 4.830679 6.823000 27 C 2.824418 6.477800 8.557815 4.833366 5.586935 28 C 4.872929 8.715743 10.576149 3.508789 7.918824 29 C 4.208937 7.485439 9.581705 3.511291 6.878016 30 C 5.066115 8.551913 10.547503 2.591305 7.948120 31 C 6.461059 9.681206 11.682673 1.162248 9.264839 32 H 3.327527 4.963802 6.079063 10.931088 2.143289 33 H 2.940071 2.725270 4.166198 9.409635 2.157530 34 H 4.034949 3.299853 3.917331 11.068508 2.192962 35 H 2.782151 5.277339 7.149374 9.292559 2.821639 36 H 4.055073 5.497631 6.954233 11.043905 2.762720 37 H 3.255044 6.380699 7.965397 10.132113 3.498323 38 H 3.769600 1.929058 4.057149 9.677432 1.932008 39 H 5.258208 3.564524 4.956425 11.492170 2.703830 40 H 7.575521 6.043429 5.725212 15.040103 4.727884 41 H 7.566498 5.313060 5.835519 13.962471 4.710959 42 H 6.385534 3.225927 2.150441 12.848400 3.997225 43 H 3.356522 7.315573 8.669445 7.745195 5.823512 44 H 7.091508 2.102306 2.148093 11.856098 4.950859 45 H 4.102943 8.278263 9.914097 5.632488 7.118237 46 H 2.440834 5.731453 7.891641 5.654987 4.800071 47 H 5.840504 9.667139 11.452935 3.488472 8.900259 48 H 4.838902 7.620042 9.775847 3.493138 7.203215 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899117 3.072683 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834272 4.483826 17 C 3.561996 3.640716 1.396149 3.620047 4.910186 18 C 3.670694 4.427423 5.898388 4.273306 2.218158 19 C 4.437437 4.399725 2.449967 4.852045 5.820568 20 C 4.736071 4.805316 2.440510 4.677355 6.162065 21 C 4.891697 2.531991 3.598985 6.106006 5.423367 22 C 3.911302 4.563765 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183709 6.521458 24 C 4.933953 5.543780 7.032001 5.322552 3.580381 25 C 5.633453 3.472783 4.210945 6.556561 6.140368 26 C 6.164378 6.685265 8.328177 6.595622 4.727018 27 C 5.209634 5.785416 7.039594 5.365024 4.114398 28 C 7.353956 7.809140 9.428935 7.668568 5.973147 29 C 6.571069 7.051392 8.307938 6.635074 5.499451 30 C 7.534305 7.974385 9.425689 7.691119 6.301629 31 C 8.908446 9.295401 10.723873 8.996544 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573197 34 H 2.759438 1.090117 2.832220 4.230136 3.107023 35 H 2.161937 4.171018 3.544620 1.090888 2.736751 36 H 2.170837 4.236392 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771432 3.741285 39 H 3.746714 3.873323 2.128294 3.621138 4.934115 40 H 5.150160 5.083099 3.426088 5.633018 6.461775 41 H 5.619022 5.714860 3.426162 5.380438 7.020255 42 H 5.078940 2.872484 3.903494 6.380753 5.604764 43 H 4.946233 5.441167 7.184536 5.796173 3.496981 44 H 6.482102 4.455649 5.010258 7.272324 6.979279 45 H 6.352389 6.867385 8.598831 6.902600 4.858216 46 H 4.552317 5.179683 6.189240 4.603412 3.702328 47 H 8.295291 8.715236 10.415140 8.644091 6.871676 48 H 7.033787 7.480707 8.555465 6.964785 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631930 6.808522 0.000000 19 C 1.384411 2.782277 7.990679 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720212 4.288943 6.806579 4.478967 4.968633 22 C 6.648113 7.285489 1.372740 7.999755 8.550140 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903844 7.786317 1.469629 9.254923 9.154904 25 C 4.861512 4.328644 7.237760 5.529098 5.053332 26 C 9.117624 9.145216 2.510049 10.482710 10.510229 27 C 8.097931 7.561350 2.478921 9.399765 8.933404 28 C 10.310577 10.136679 3.778514 11.668282 11.514810 29 C 9.417345 8.728039 3.758380 10.702014 10.089643 30 C 10.451000 9.955827 4.270742 11.773999 11.330045 31 C 11.795457 11.172366 5.699779 13.103948 12.536801 32 H 2.737328 3.840786 4.307101 3.963158 4.805921 33 H 4.134278 4.488498 3.602860 5.466097 5.744432 34 H 2.891724 4.130453 4.755238 4.170797 5.125252 35 H 4.566243 3.837871 4.079912 5.586684 4.992756 36 H 3.377538 2.988431 5.339508 4.157663 3.834863 37 H 4.549275 4.619434 4.296251 5.509130 5.565851 38 H 4.019689 2.911168 4.912679 5.076485 4.230150 39 H 3.350049 1.084237 6.598169 3.866425 2.150024 40 H 2.152632 3.865596 8.642467 1.083369 3.409815 41 H 3.841040 2.165656 8.912947 3.399102 1.084079 42 H 3.644262 4.777217 7.078311 4.330001 5.335718 43 H 7.566087 8.324834 2.218450 8.906874 9.576064 44 H 5.749548 4.879497 7.945269 6.311821 5.509605 45 H 9.243672 9.539396 2.743479 10.610965 10.878277 46 H 7.330847 6.597822 2.663345 8.588045 7.958784 47 H 11.244282 11.168490 4.655468 12.610668 12.545275 48 H 9.755276 8.808444 4.626447 10.985248 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029952 8.838849 0.000000 24 C 7.794568 2.538646 9.791056 0.000000 25 C 2.086570 7.652994 5.590014 7.924510 0.000000 26 C 8.852633 3.030026 11.093489 1.402127 9.055844 27 C 7.936114 3.772589 9.744821 1.401826 7.709520 28 C 9.884010 4.412454 12.195321 2.423650 9.872920 29 C 9.069407 4.954927 10.977514 2.423792 8.649548 30 C 9.987192 5.218169 12.148555 2.801346 9.692549 31 C 11.210988 6.623675 13.417958 4.230403 10.765382 32 H 4.929351 4.213961 4.830001 5.685374 6.023658 33 H 3.208296 3.810970 6.127739 4.619782 3.868348 34 H 2.646650 4.575541 5.115138 6.014884 4.133099 35 H 6.382240 4.856905 5.738610 4.878534 6.504967 36 H 6.127426 5.779514 4.325397 6.384896 6.556326 37 H 6.989400 4.637627 5.936472 5.353079 7.577071 38 H 3.679609 5.651641 5.129466 5.596215 3.147046 39 H 4.684169 7.266557 3.374083 7.406544 4.284259 40 H 4.983919 8.500553 2.161516 9.970631 6.271231 41 H 5.760220 9.423683 2.143443 9.829090 5.527616 42 H 1.081255 6.924637 5.119654 8.182900 3.146343 43 H 7.595602 1.080581 9.809718 2.947932 8.457565 44 H 3.131922 8.474916 6.178969 8.491089 1.081304 45 H 9.020307 2.734645 11.339594 2.163449 9.450576 46 H 7.315717 4.032623 8.835661 2.144818 6.982072 47 H 10.746637 5.075064 13.187782 3.407519 10.795558 48 H 9.384339 5.896531 11.128792 3.407726 8.735470 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511670 8.386583 33 H 5.709772 4.911628 6.804982 6.148418 6.999029 34 H 7.048176 6.464204 8.264046 7.770598 8.588542 35 H 6.211565 4.667504 7.149910 5.852146 7.001048 36 H 7.676296 6.349120 8.732414 7.586795 8.698688 37 H 6.506703 5.546857 7.603065 6.796057 7.734561 38 H 6.924808 5.236930 7.774030 6.310426 7.511421 39 H 8.794838 7.002202 9.678295 8.076358 9.363718 40 H 11.139586 10.224125 12.374206 11.553815 12.569811 41 H 11.209318 9.477707 12.141175 10.556060 11.849044 42 H 9.172750 8.486746 10.285308 9.676670 10.519838 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621310 8.125576 10.326269 8.943157 10.019375 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314933 3.267283 0.000000 34 H 9.949130 2.606436 1.780764 0.000000 35 H 8.242542 3.058884 4.237524 4.730087 0.000000 36 H 9.976711 2.501384 4.709219 4.529976 1.776824 37 H 9.043339 2.479275 4.850796 4.872646 1.774743 38 H 8.676890 4.031684 2.579976 3.457966 3.467102 39 H 10.511519 4.295911 4.523059 4.587544 3.519179 40 H 13.926529 4.492677 6.144101 4.649959 6.461698 41 H 12.992834 5.783572 6.598872 6.127115 5.550918 42 H 11.790395 4.886858 3.595794 2.547120 6.814280 43 H 6.634990 5.148145 4.651359 5.356387 5.914040 44 H 10.994567 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839939 5.913865 7.067253 6.678388 46 H 4.599323 5.561069 4.424107 5.957880 3.807765 47 H 2.672071 8.952577 7.694233 9.104401 8.170296 48 H 2.674057 8.040045 6.640407 8.296699 6.068980 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972040 4.807060 0.000000 39 H 3.126650 4.676647 2.427348 0.000000 40 H 4.968814 6.162076 6.053184 4.949699 0.000000 41 H 4.497179 6.266445 4.782463 2.502806 4.297324 42 H 6.390999 7.161930 4.508360 5.347393 4.613560 43 H 6.816738 5.600454 6.645065 8.327404 9.339365 44 H 7.239612 8.323977 3.672053 4.670913 7.088250 45 H 7.989402 6.720091 7.451800 9.301069 11.178763 46 H 5.514409 4.931904 4.326809 5.982574 9.464919 47 H 9.719782 8.518033 8.804426 10.736520 13.278715 48 H 7.830822 7.208448 6.398025 8.050650 11.895050 41 42 43 44 45 41 H 0.000000 42 H 6.216462 0.000000 43 H 10.468833 7.588598 0.000000 44 H 5.794831 4.163030 9.281438 0.000000 45 H 11.648700 9.217483 2.264304 10.098729 0.000000 46 H 8.457017 7.930588 4.785623 7.373470 4.294284 47 H 13.193123 11.100818 4.711443 11.255839 2.455788 48 H 10.499107 10.081643 6.340761 8.909172 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757880 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6975182919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000155 -0.000001322 -0.000001029 2 9 0.000000153 -0.000001149 -0.000000354 3 9 0.000000013 0.000000364 -0.000000083 4 8 -0.000000169 0.000000609 0.000000152 5 7 -0.000000230 -0.000000665 0.000001306 6 7 0.000000198 0.000000010 -0.000000645 7 7 0.000000036 0.000000248 0.000001686 8 7 0.000000020 -0.000000400 0.000002382 9 7 -0.000000105 0.000001418 0.000000041 10 6 0.000000109 -0.000000076 0.000000106 11 6 0.000000036 -0.000000086 -0.000000683 12 6 -0.000000006 -0.000000577 0.000000536 13 6 -0.000000005 0.000000118 -0.000000187 14 6 0.000000146 0.000000365 -0.000001348 15 6 0.000000135 -0.000000587 -0.000000581 16 6 -0.000000074 -0.000000564 -0.000000026 17 6 -0.000000079 0.000000751 0.000000136 18 6 -0.000000071 -0.000000425 -0.000000742 19 6 0.000000181 -0.000000392 -0.000000153 20 6 -0.000000192 0.000000830 0.000000148 21 6 -0.000000004 -0.000001035 0.000001684 22 6 0.000000315 -0.000001212 -0.000000734 23 6 -0.000000015 0.000000315 -0.000000279 24 6 0.000000115 -0.000000034 -0.000000470 25 6 -0.000000585 -0.000000090 0.000002111 26 6 0.000000146 -0.000000430 -0.000000569 27 6 -0.000000091 0.000000715 -0.000000302 28 6 0.000000030 -0.000000068 -0.000000318 29 6 -0.000000105 0.000001042 -0.000000094 30 6 0.000000006 0.000000741 -0.000000301 31 6 -0.000000213 0.000001050 0.000000015 32 1 0.000000186 -0.000000643 -0.000000967 33 1 -0.000000013 -0.000000635 0.000000661 34 1 0.000000077 -0.000001214 0.000000361 35 1 0.000000011 0.000000918 -0.000001071 36 1 0.000000069 0.000000648 -0.000001287 37 1 0.000000140 0.000000330 -0.000001802 38 1 -0.000000109 0.000000658 0.000000796 39 1 -0.000000127 0.000001197 0.000000263 40 1 0.000000113 -0.000000878 -0.000000374 41 1 -0.000000173 0.000001388 0.000000185 42 1 -0.000000013 -0.000001419 0.000001463 43 1 0.000000285 -0.000001554 -0.000000858 44 1 -0.000000292 0.000000441 0.000002630 45 1 0.000000167 -0.000000963 -0.000000789 46 1 -0.000000069 0.000000933 -0.000000163 47 1 0.000000092 -0.000000292 -0.000000520 48 1 -0.000000194 0.000001620 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 RMS 0.000000731 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 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-13 DEPred=-9.32D-12 R= 4.88D-02 Trust test= 4.88D-02 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.72365223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 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2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 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D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.027237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721286 2.571814 2 9 0 -3.563298 -1.081500 1.750264 3 9 0 -7.003159 -1.086595 -1.416432 4 8 0 -0.861112 0.262988 -1.266435 5 7 0 -2.108768 2.032585 0.713250 6 7 0 1.543374 -1.030789 0.240098 7 7 0 -1.804656 2.730421 -0.400556 8 7 0 -3.487920 3.731883 0.714488 9 7 0 8.626424 0.976670 -1.667257 10 6 0 -1.548771 -0.219173 -0.143092 11 6 0 -0.888394 -1.573956 0.260454 12 6 0 -1.411863 0.799734 1.011128 13 6 0 -3.027574 -0.455760 -0.472381 14 6 0 -0.801930 -2.522883 -0.935999 15 6 0 0.473203 -1.397063 0.874659 16 6 0 -3.961895 -0.872436 0.475515 17 6 0 -3.506033 -0.265238 -1.770075 18 6 0 2.642911 -0.977257 1.065330 19 6 0 -5.298929 -1.091077 0.190684 20 6 0 -4.839370 -0.472338 -2.107378 21 6 0 -3.115066 2.640420 1.360342 22 6 0 2.394470 -1.319093 2.371409 23 6 0 -5.715851 -0.882078 -1.115267 24 6 0 3.936037 -0.568144 0.499414 25 6 0 -2.661412 3.737619 -0.355504 26 6 0 5.118837 -0.609065 1.251258 27 6 0 3.995094 -0.122690 -0.828440 28 6 0 6.325085 -0.212468 0.699467 29 6 0 5.196970 0.275531 -1.390830 30 6 0 6.371522 0.234078 -0.628587 31 6 0 7.614807 0.643531 -1.201996 32 1 0 -1.536549 -2.017198 1.023375 33 1 0 -0.351203 1.024835 1.150436 34 1 0 -1.821688 0.405574 1.941202 35 1 0 -0.139628 -2.106791 -1.696433 36 1 0 -1.790448 -2.680104 -1.375171 37 1 0 -0.406736 -3.491428 -0.618867 38 1 0 -1.041919 1.220467 -1.327656 39 1 0 -2.795751 0.047112 -2.527378 40 1 0 -5.987952 -1.412716 0.962360 41 1 0 -5.199594 -0.321586 -3.118683 42 1 0 -3.531485 2.262209 2.283741 43 1 0 3.077075 -1.351428 3.208463 44 1 0 -2.680723 4.500096 -1.121972 45 1 0 5.103972 -0.961212 2.277597 46 1 0 3.079644 -0.093538 -1.408879 47 1 0 7.235622 -0.248692 1.288007 48 1 0 5.233701 0.620645 -2.418709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608813 4.267310 6.290360 0.000000 5 N 5.067119 3.590067 6.182224 2.933815 0.000000 6 N 2.560281 5.325530 8.705770 3.118502 4.790227 7 N 5.927969 4.716947 6.528863 2.779972 1.349082 8 N 7.147266 4.924142 6.333677 4.780942 2.188533 9 N 9.349038 12.825945 15.767177 9.522780 11.046544 10 C 3.857085 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359231 2.388828 3.834250 12 C 3.665062 2.951955 6.380742 2.403896 1.447180 13 C 5.008228 2.370381 4.134545 2.416750 2.905475 14 C 3.915694 4.113241 6.383493 2.806024 5.017982 15 C 1.748711 4.142416 7.825694 3.020008 4.295941 16 C 5.219829 1.351878 3.588121 3.733422 3.453946 17 C 6.246787 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244760 9.960811 4.387882 5.635740 19 C 6.524274 2.333408 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132121 4.656905 21 C 5.947535 3.769037 6.059569 4.199101 1.341949 22 C 1.711967 5.994770 10.134950 5.131832 5.853408 23 C 7.483949 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620249 11.117791 5.178961 6.584010 25 C 7.067930 5.335875 6.576426 4.017951 2.086814 26 C 4.704570 8.709287 12.421248 6.546682 7.714016 27 C 4.969549 8.043527 11.056058 4.891147 6.654258 28 C 6.078417 9.981959 13.523432 7.465404 8.727561 29 C 6.287438 9.404803 12.275960 6.059372 7.803089 30 C 6.763992 10.300017 13.462800 7.260763 8.772142 31 C 8.189152 11.689380 14.721557 8.484701 10.007275 32 H 2.771177 2.347682 6.058259 3.301317 4.101750 33 H 3.279900 3.887672 7.436092 2.584895 2.072613 34 H 3.390635 2.298054 6.352001 3.351414 2.058506 35 H 4.375471 4.965124 6.944585 2.514218 5.178660 36 H 4.786856 3.932795 5.450993 3.088249 5.164520 37 H 3.825527 4.624329 7.066267 3.836854 5.931793 38 H 5.200387 4.596738 6.392714 0.976322 2.441926 39 H 6.453558 4.490113 4.496863 2.319355 3.862088 40 H 6.927115 2.570883 2.606847 5.836095 5.194249 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849650 3.386148 6.079333 4.871501 2.131500 43 H 2.447903 6.803952 11.093733 6.175789 6.676122 44 H 8.004268 6.338999 7.069744 4.613560 3.127905 45 H 4.436944 8.684131 12.658760 7.045641 7.964523 46 H 4.894649 7.421923 10.131591 3.959414 5.995286 47 H 6.780631 10.840845 14.517539 8.505532 9.635984 48 H 7.110597 9.882551 12.395966 6.213082 8.106454 6 7 8 9 10 6 N 0.000000 7 N 5.076066 0.000000 8 N 6.944207 2.253803 0.000000 9 N 7.605097 10.653056 12.649951 0.000000 10 C 3.219769 2.971846 4.484037 10.357979 0.000000 11 C 2.491774 4.450183 5.925842 10.037606 1.560251 12 C 3.560720 2.423776 3.604929 10.390971 1.545683 13 C 4.661743 3.413567 4.376863 11.802341 1.533383 14 C 3.018277 5.374883 7.004338 10.083425 2.548245 15 C 1.296953 4.883742 6.482456 8.864026 2.551788 16 C 5.512575 4.289727 4.634815 12.902576 2.575382 17 C 5.488477 3.707323 4.706417 12.196288 2.545599 18 C 1.375811 5.972985 7.738617 6.862019 4.427773 19 C 6.842747 5.211848 5.178327 14.200105 3.864623 20 C 6.823630 4.730792 5.240689 13.550681 3.840645 21 C 6.036041 2.196824 1.321908 12.239160 3.590385 22 C 2.313000 6.458716 7.928447 7.772941 4.804340 23 C 7.386168 5.372002 5.440617 14.472750 4.330026 24 C 2.450739 6.681769 8.582053 5.392648 5.533328 25 C 6.385349 1.323068 1.352047 11.694391 4.115737 26 C 3.739550 7.862278 9.654441 4.830678 6.822993 27 C 2.824420 6.477687 8.557678 4.833366 5.586900 28 C 4.872928 8.715694 10.576067 3.508789 7.918810 29 C 4.208939 7.485312 9.581548 3.511291 6.877980 30 C 5.066115 8.551820 10.547374 2.591305 7.948094 31 C 6.461059 9.681100 11.682524 1.162248 9.264809 32 H 3.327529 4.963803 6.079078 10.931092 2.143289 33 H 2.940022 2.725275 4.166192 9.409544 2.157531 34 H 4.034915 3.299853 3.917332 11.068432 2.192960 35 H 2.782162 5.277332 7.149386 9.292591 2.821641 36 H 4.055083 5.497622 6.954255 11.043936 2.762717 37 H 3.255071 6.380693 7.965410 10.132176 3.498323 38 H 3.769582 1.929053 4.057152 9.677377 1.932008 39 H 5.258212 3.564519 4.956444 11.492170 2.703828 40 H 7.575513 6.043433 5.725251 15.040081 4.727885 41 H 7.566505 5.313057 5.835550 13.962482 4.710960 42 H 6.385491 3.225927 2.150441 12.848259 3.997239 43 H 3.356522 7.315586 8.669436 7.745190 5.823519 44 H 7.091469 2.102305 2.148093 11.855946 4.950861 45 H 4.102939 8.278272 9.914084 5.632488 7.118241 46 H 2.440838 5.731304 7.891479 5.654987 4.800024 47 H 5.840503 9.667108 11.452871 3.488471 8.900251 48 H 4.838905 7.619879 9.775653 3.493137 7.203169 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897932 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834284 4.483821 17 C 3.561997 3.640715 1.396149 3.620058 4.910190 18 C 3.670694 4.427395 5.898383 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852060 5.820564 20 C 4.736074 4.805314 2.440510 4.677369 6.162069 21 C 4.891705 2.531991 3.599008 6.106020 5.423360 22 C 3.911302 4.563766 6.183126 4.754474 2.436720 23 C 5.067114 5.086684 2.796763 5.183725 6.521458 24 C 4.933953 5.543733 7.031991 5.322569 3.580382 25 C 5.633455 3.472783 4.210957 6.556564 6.140364 26 C 6.164376 6.685239 8.328172 6.595625 4.727016 27 C 5.209637 5.785332 7.039572 5.365066 4.114400 28 C 7.353956 7.809100 9.428926 7.668579 5.973146 29 C 6.571073 7.051303 8.307916 6.635118 5.499453 30 C 7.534306 7.974316 9.425672 7.691148 6.301630 31 C 8.908447 9.295326 10.723854 8.996576 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573186 34 H 2.759436 1.090117 2.832215 4.230136 3.107014 35 H 2.161937 4.171013 3.544635 1.090888 2.736748 36 H 2.170837 4.236392 2.700595 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771426 3.741289 39 H 3.746716 3.873320 2.128294 3.621144 4.934121 40 H 5.150161 5.083099 3.426089 5.633033 6.461769 41 H 5.619025 5.714858 3.426162 5.380452 7.020261 42 H 5.078954 2.872485 3.903522 6.380776 5.604757 43 H 4.946233 5.441171 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010268 7.272324 6.979274 45 H 6.352384 6.867386 8.598832 6.902586 4.858212 46 H 4.552322 5.179576 6.189212 4.603471 3.702331 47 H 8.295289 8.715208 10.415135 8.644095 6.871675 48 H 7.033792 7.480600 8.555437 6.964842 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631918 6.808525 0.000000 19 C 1.384410 2.782277 7.990668 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720241 4.288964 6.806535 4.478998 4.968658 22 C 6.648104 7.285495 1.372740 7.999746 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903828 7.786318 1.469629 9.254911 9.154906 25 C 4.861527 4.328655 7.237725 5.529116 5.053345 26 C 9.117612 9.145220 2.510049 10.482700 10.510234 27 C 8.097907 7.561343 2.478922 9.399747 8.933403 28 C 10.310561 10.136681 3.778513 11.668269 11.514815 29 C 9.417319 8.728031 3.758380 10.701995 10.089642 30 C 10.450978 9.955823 4.270742 11.773983 11.330046 31 C 11.795432 11.172361 5.699778 13.103930 12.536801 32 H 2.737322 3.840780 4.307101 3.963152 4.805915 33 H 4.134278 4.488499 3.602823 5.466095 5.744433 34 H 2.891718 4.130446 4.755209 4.170789 5.125244 35 H 4.566259 3.837893 4.079915 5.586705 4.992783 36 H 3.377556 2.988437 5.339513 4.157686 3.834877 37 H 4.549281 4.619440 4.296268 5.509139 5.565861 38 H 4.019692 2.911170 4.912672 5.076487 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642454 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644301 4.777244 7.078264 4.330043 5.335750 43 H 7.566078 8.324841 2.218450 8.906864 9.576067 44 H 5.749562 4.879507 7.945236 6.311837 5.509618 45 H 9.243665 9.539404 2.743478 10.610958 10.878283 46 H 7.330818 6.597809 2.663345 8.588025 7.958779 47 H 11.244269 11.168495 4.655468 12.610658 12.545281 48 H 9.755245 8.808431 4.626447 10.985227 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029981 8.838846 0.000000 24 C 7.794494 2.538645 9.791052 0.000000 25 C 2.086570 7.652995 5.590030 7.924444 0.000000 26 C 8.852583 3.030026 11.093487 1.402127 9.055806 27 C 7.935989 3.772587 9.744814 1.401826 7.709392 28 C 9.883935 4.412453 12.195318 2.423649 9.872856 29 C 9.069267 4.954925 10.977507 2.423791 8.649400 30 C 9.987076 5.218167 12.148550 2.801345 9.692434 31 C 11.210857 6.623672 13.417952 4.230402 10.765250 32 H 4.929367 4.213959 4.829995 5.685375 6.023664 33 H 3.208288 3.810970 6.127738 4.619723 3.868348 34 H 2.646651 4.575537 5.115130 6.014838 4.133100 35 H 6.382250 4.856898 5.738636 4.878548 6.504968 36 H 6.127448 5.779511 4.325418 6.384910 6.556330 37 H 6.989412 4.637622 5.936483 5.353113 7.577074 38 H 3.679611 5.651656 5.129468 5.596192 3.147045 39 H 4.684184 7.266568 3.374083 7.406550 4.284265 40 H 4.983951 8.500540 2.161516 9.970616 6.271250 41 H 5.760243 9.423690 2.143443 9.829098 5.527628 42 H 1.081255 6.924619 5.119692 8.182824 3.146343 43 H 7.595592 1.080581 9.809714 2.947931 8.457570 44 H 3.131922 8.474920 6.178984 8.491023 1.081304 45 H 9.020294 2.734645 11.339593 2.163448 9.450578 46 H 7.315569 4.032621 8.835652 2.144818 6.981911 47 H 10.746578 5.075064 13.187780 3.407519 10.795512 48 H 9.384169 5.896528 11.128783 3.407726 8.735282 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429057 32 H 6.806536 6.133307 8.072624 7.511676 8.386585 33 H 5.709741 4.911524 6.804933 6.148310 6.998947 34 H 7.048149 6.464127 8.264006 7.770515 8.588476 35 H 6.211563 4.667547 7.149917 5.852191 7.001075 36 H 7.676298 6.349155 8.732424 7.586833 8.698713 37 H 6.506715 5.546929 7.603091 6.796133 7.734615 38 H 6.924803 5.236868 7.774013 6.310359 7.511377 39 H 8.794848 7.002199 9.678303 8.076355 9.363721 40 H 11.139573 10.224106 12.374190 11.553794 12.569791 41 H 11.209329 9.477714 12.141186 10.556068 11.849054 42 H 9.172693 8.486625 10.285228 9.676533 10.519720 43 H 2.924132 4.318466 4.259326 5.319253 5.300016 44 H 9.621273 8.125444 10.326204 8.943002 10.019256 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314845 3.267285 0.000000 34 H 9.949058 2.606441 1.780764 0.000000 35 H 8.242572 3.058884 4.237512 4.730084 0.000000 36 H 9.976740 2.501386 4.709213 4.529979 1.776824 37 H 9.043399 2.479273 4.850789 4.872645 1.774744 38 H 8.676840 4.031684 2.579981 3.457965 3.467098 39 H 10.511520 4.295906 4.523060 4.587538 3.519198 40 H 13.926508 4.492672 6.144100 4.649953 6.461719 41 H 12.992844 5.783566 6.598873 6.127108 5.550946 42 H 11.790263 4.886881 3.595784 2.547122 6.814296 43 H 6.634985 5.148144 4.651365 5.356387 5.914031 44 H 10.994428 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913866 7.067251 6.678369 46 H 4.599323 5.561076 4.423976 5.957786 3.807832 47 H 2.672070 8.952576 7.694200 9.104372 8.170295 48 H 2.674057 8.040052 6.640280 8.296601 6.069040 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972027 4.807057 0.000000 39 H 3.126646 4.676652 2.427348 0.000000 40 H 4.968839 6.162085 6.053186 4.949699 0.000000 41 H 4.497190 6.266456 4.782464 2.502807 4.297323 42 H 6.391032 7.161950 4.508364 5.347413 4.613605 43 H 6.816734 5.600446 6.645083 8.327417 9.339349 44 H 7.239611 8.323977 3.672051 4.670918 7.088269 45 H 7.989389 6.720075 7.451815 9.301082 11.178752 46 H 5.514458 4.931999 4.326718 5.982565 9.464898 47 H 9.719784 8.518047 8.804420 10.736531 13.278701 48 H 7.830873 7.208543 6.397936 8.050642 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216492 0.000000 43 H 10.468840 7.588580 0.000000 44 H 5.794842 4.163030 9.281446 0.000000 45 H 11.648710 9.217461 2.264309 10.098735 0.000000 46 H 8.457022 7.930448 4.785619 7.373305 4.294283 47 H 13.193135 11.100752 4.711442 11.255793 2.455789 48 H 10.499114 10.081480 6.340755 8.908971 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757868 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984286848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3264 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1637 1443. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000342 -0.000001476 -0.000000795 2 9 0.000000189 -0.000001194 -0.000000186 3 9 -0.000000062 0.000000361 -0.000000172 4 8 -0.000000043 0.000000657 0.000000359 5 7 0.000000009 -0.000000233 0.000001302 6 7 -0.000000069 -0.000000205 -0.000000527 7 7 -0.000000483 -0.000000096 0.000001475 8 7 -0.000000549 -0.000000980 0.000002226 9 7 -0.000000239 0.000001335 0.000000116 10 6 -0.000000101 0.000000046 -0.000000058 11 6 0.000000205 -0.000000363 -0.000000864 12 6 0.000000071 -0.000000746 0.000000599 13 6 0.000000017 0.000000040 0.000000149 14 6 0.000000005 0.000000595 -0.000001192 15 6 0.000000129 -0.000000159 -0.000000914 16 6 0.000000226 -0.000000383 -0.000000504 17 6 -0.000000100 0.000000761 0.000000115 18 6 0.000000320 -0.000000419 -0.000000597 19 6 -0.000000133 -0.000000444 -0.000000357 20 6 0.000000002 0.000000884 0.000000018 21 6 -0.000000141 -0.000000752 0.000001684 22 6 0.000000087 -0.000001050 -0.000000850 23 6 -0.000000015 0.000000208 0.000000178 24 6 -0.000000010 -0.000000084 -0.000000529 25 6 0.000000389 0.000000208 0.000002411 26 6 0.000000010 -0.000000348 -0.000000594 27 6 -0.000000026 0.000000586 -0.000000136 28 6 0.000000064 0.000000025 -0.000000572 29 6 -0.000000124 0.000001050 -0.000000122 30 6 -0.000000119 0.000000651 -0.000000075 31 6 0.000000086 0.000001158 -0.000000160 32 1 0.000000157 -0.000000692 -0.000000922 33 1 0.000000014 -0.000000669 0.000000593 34 1 0.000000100 -0.000001096 0.000000388 35 1 0.000000004 0.000000877 -0.000001079 36 1 0.000000067 0.000000619 -0.000001314 37 1 0.000000184 0.000000260 -0.000001843 38 1 -0.000000187 0.000000655 0.000000760 39 1 -0.000000197 0.000001207 0.000000222 40 1 0.000000169 -0.000000865 -0.000000349 41 1 -0.000000163 0.000001389 0.000000182 42 1 0.000000028 -0.000001470 0.000001484 43 1 0.000000238 -0.000001602 -0.000000863 44 1 -0.000000390 0.000000481 0.000002660 45 1 0.000000209 -0.000000950 -0.000000752 46 1 -0.000000095 0.000000935 -0.000000198 47 1 0.000000093 -0.000000298 -0.000000491 48 1 -0.000000168 0.000001587 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002660 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000060 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= -5.91D-12 DEPred=-2.03D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-8.50715799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41983 0.58017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000034 0.000004 NO Predicted change in Energy=-2.696672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721244 2.571822 2 9 0 -3.563306 -1.081512 1.750255 3 9 0 -7.003144 -1.086615 -1.416465 4 8 0 -0.861108 0.263019 -1.266415 5 7 0 -2.108796 2.032588 0.713275 6 7 0 1.543382 -1.030780 0.240098 7 7 0 -1.804682 2.730438 -0.400521 8 7 0 -3.487979 3.731861 0.714509 9 7 0 8.626448 0.976595 -1.667288 10 6 0 -1.548772 -0.219157 -0.143081 11 6 0 -0.888388 -1.573938 0.260458 12 6 0 -1.411879 0.799742 1.011147 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801918 -2.522858 -0.936001 15 6 0 0.473209 -1.397040 0.874662 16 6 0 -3.961895 -0.872442 0.475504 17 6 0 -3.506022 -0.265226 -1.770079 18 6 0 2.642918 -0.977241 1.065331 19 6 0 -5.298926 -1.091093 0.190663 20 6 0 -4.839355 -0.472335 -2.107391 21 6 0 -3.115115 2.640399 1.360359 22 6 0 2.394473 -1.319058 2.371414 23 6 0 -5.715840 -0.882088 -1.115290 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661455 3.737622 -0.355470 26 6 0 5.118844 -0.609043 1.251260 27 6 0 3.995111 -0.122729 -0.828457 28 6 0 6.325095 -0.212465 0.699463 29 6 0 5.196990 0.275473 -1.390854 30 6 0 6.371539 0.234041 -0.628604 31 6 0 7.614827 0.643473 -1.202021 32 1 0 -1.536540 -2.017188 1.023376 33 1 0 -0.351222 1.024854 1.150461 34 1 0 -1.821704 0.405572 1.941217 35 1 0 -0.139622 -2.106757 -1.696434 36 1 0 -1.790436 -2.680085 -1.375171 37 1 0 -0.406715 -3.491402 -0.618875 38 1 0 -1.041925 1.220496 -1.327631 39 1 0 -2.795738 0.047134 -2.527375 40 1 0 -5.987950 -1.412742 0.962332 41 1 0 -5.199573 -0.321580 -3.118699 42 1 0 -3.531539 2.262171 2.283748 43 1 0 3.077078 -1.351386 3.208470 44 1 0 -2.680769 4.500107 -1.121931 45 1 0 5.103974 -0.961157 2.277610 46 1 0 3.079664 -0.093594 -1.408902 47 1 0 7.235628 -0.248673 1.288009 48 1 0 5.233726 0.620555 -2.418743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067101 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325542 8.705770 3.118505 4.790253 7 N 5.927950 4.716943 6.528863 2.779975 1.349082 8 N 7.147250 4.924124 6.333652 4.780939 2.188533 9 N 9.349039 12.825969 15.767178 9.522794 11.046613 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665046 2.951953 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915703 4.113236 6.383482 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020002 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244774 9.960813 4.387880 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947521 3.769020 6.059550 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131821 5.853409 23 C 7.483952 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620266 11.117792 5.178965 6.584047 25 C 7.067912 5.335866 6.576415 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546679 7.714041 27 C 4.969550 8.043549 11.056059 4.891163 6.654323 28 C 6.078417 9.981977 13.523433 7.465405 8.727598 29 C 6.287439 9.404826 12.275961 6.059389 7.803162 30 C 6.763993 10.300038 13.462801 7.260774 8.772201 31 C 8.189153 11.689404 14.721558 8.484714 10.007340 32 H 2.771179 2.347684 6.058263 3.301317 4.101746 33 H 3.279881 3.887674 7.436092 2.584892 2.072613 34 H 3.390621 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965119 6.944567 2.514220 5.178661 36 H 4.786863 3.932784 5.450979 3.088259 5.164518 37 H 3.825543 4.624328 7.066260 3.836856 5.931793 38 H 5.200370 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849637 3.386124 6.079308 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175776 6.676119 44 H 8.004249 6.338990 7.069734 4.613562 3.127904 45 H 4.436945 8.684142 12.658762 7.045632 7.964528 46 H 4.894650 7.421947 10.131592 3.959439 5.995365 47 H 6.780631 10.840861 14.517540 8.505531 9.636013 48 H 7.110597 9.882577 12.395966 6.213107 8.106541 6 7 8 9 10 6 N 0.000000 7 N 5.076090 0.000000 8 N 6.944236 2.253803 0.000000 9 N 7.605097 10.653128 12.650051 0.000000 10 C 3.219779 2.971847 4.484030 10.357998 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560743 2.423776 3.604928 10.391020 1.545683 13 C 4.661748 3.413566 4.376848 11.802354 1.533383 14 C 3.018268 5.374886 7.004329 10.083404 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289724 4.634795 12.902592 2.575382 17 C 5.488476 3.707324 4.706400 12.196291 2.545599 18 C 1.375811 5.973002 7.738645 6.862019 4.427778 19 C 6.842752 5.211846 5.178303 14.200117 3.864622 20 C 6.823628 4.730793 5.240668 13.550680 3.840644 21 C 6.036069 2.196824 1.321908 12.239248 3.590378 22 C 2.313000 6.458711 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440593 14.472755 4.330026 24 C 2.450739 6.681803 8.582103 5.392648 5.533338 25 C 6.385375 1.323068 1.352047 11.694481 4.115734 26 C 3.739551 7.862298 9.654479 4.830679 6.822998 27 C 2.824419 6.477754 8.557760 4.833366 5.586920 28 C 4.872929 8.715728 10.576122 3.508789 7.918820 29 C 4.208938 7.485388 9.581642 3.511291 6.878002 30 C 5.066115 8.551878 10.547455 2.591305 7.948110 31 C 6.461059 9.681166 11.682617 1.162248 9.264828 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940053 2.725272 4.166196 9.409601 2.157531 34 H 4.034936 3.299853 3.917332 11.068480 2.192961 35 H 2.782155 5.277337 7.149378 9.292572 2.821639 36 H 4.055076 5.497628 6.954241 11.043917 2.762719 37 H 3.255054 6.380697 7.965402 10.132137 3.498323 38 H 3.769593 1.929056 4.057151 9.677411 1.932008 39 H 5.258209 3.564523 4.956432 11.492170 2.703829 40 H 7.575519 6.043430 5.725226 15.040095 4.727884 41 H 7.566500 5.313059 5.835530 13.962475 4.710960 42 H 6.385519 3.225927 2.150441 12.848348 3.997230 43 H 3.356522 7.315578 8.669442 7.745193 5.823515 44 H 7.091494 2.102306 2.148093 11.856041 4.950860 45 H 4.102941 8.278272 9.914100 5.632488 7.118240 46 H 2.440836 5.731389 7.891572 5.654987 4.800051 47 H 5.840504 9.667132 11.452917 3.488472 8.900258 48 H 4.838903 7.619975 9.775768 3.493138 7.203196 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640715 1.396149 3.620051 4.910188 18 C 3.670694 4.427413 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852051 5.820567 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183126 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543763 7.031998 5.322558 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685258 8.328176 6.595621 4.727017 27 C 5.209636 5.785382 7.039585 5.365042 4.114399 28 C 7.353956 7.809128 9.428932 7.668570 5.973146 29 C 6.571071 7.051356 8.307929 6.635093 5.499452 30 C 7.534305 7.974359 9.425683 7.691130 6.301630 31 C 8.908446 9.295373 10.723866 8.996556 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621139 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903504 6.380762 5.604762 43 H 4.946233 5.441169 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867390 8.598832 6.902592 4.858214 46 H 4.552320 5.179638 6.189228 4.603438 3.702330 47 H 8.295290 8.715229 10.415139 8.644090 6.871675 48 H 7.033789 7.480663 8.555453 6.964810 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806563 4.478978 4.968642 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903839 7.786317 1.469629 9.254919 9.154905 25 C 4.861518 4.328649 7.237747 5.529105 5.053337 26 C 9.117620 9.145218 2.510049 10.482707 10.510231 27 C 8.097922 7.561346 2.478921 9.399758 8.933403 28 C 10.310572 10.136680 3.778513 11.668278 11.514812 29 C 9.417334 8.728035 3.758380 10.702007 10.089642 30 C 10.450992 9.955825 4.270742 11.773994 11.330045 31 C 11.795448 11.172364 5.699779 13.103942 12.536801 32 H 2.737326 3.840784 4.307101 3.963156 4.805919 33 H 4.134278 4.488499 3.602847 5.466096 5.744433 34 H 2.891722 4.130450 4.755228 4.170793 5.125249 35 H 4.566249 3.837879 4.079913 5.586692 4.992766 36 H 3.377545 2.988433 5.339510 4.157671 3.834868 37 H 4.549277 4.619436 4.296257 5.509134 5.565855 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644276 4.777227 7.078294 4.330016 5.335729 43 H 7.566084 8.324836 2.218450 8.906871 9.576065 44 H 5.749554 4.879501 7.945257 6.311827 5.509610 45 H 9.243671 9.539400 2.743479 10.610964 10.878280 46 H 7.330835 6.597816 2.663345 8.588036 7.958781 47 H 11.244278 11.168493 4.655468 12.610665 12.545278 48 H 9.755263 8.808438 4.626447 10.985239 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794541 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590020 7.924486 0.000000 26 C 8.852618 3.030026 11.093489 1.402127 9.055834 27 C 7.936064 3.772588 9.744818 1.401826 7.709468 28 C 9.883985 4.412454 12.195320 2.423649 9.872899 29 C 9.069351 4.954926 10.977511 2.423791 8.649489 30 C 9.987149 5.218168 12.148553 2.801346 9.692506 31 C 11.210939 6.623674 13.417956 4.230402 10.765332 32 H 4.929358 4.213960 4.829999 5.685374 6.023660 33 H 3.208293 3.810970 6.127738 4.619761 3.868348 34 H 2.646651 4.575540 5.115135 6.014867 4.133100 35 H 6.382244 4.856903 5.738620 4.878539 6.504967 36 H 6.127434 5.779513 4.325405 6.384901 6.556327 37 H 6.989405 4.637625 5.936476 5.353091 7.577072 38 H 3.679610 5.651646 5.129467 5.596206 3.147045 39 H 4.684175 7.266561 3.374083 7.406546 4.284262 40 H 4.983930 8.500548 2.161516 9.970625 6.271238 41 H 5.760229 9.423686 2.143443 9.829093 5.527621 42 H 1.081255 6.924631 5.119667 8.182872 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457567 44 H 3.131922 8.474918 6.178975 8.491064 1.081304 45 H 9.020309 2.734645 11.339595 2.163448 9.450583 46 H 7.315654 4.032621 8.835656 2.144818 6.982003 47 H 10.746621 5.075064 13.187782 3.407519 10.795547 48 H 9.384270 5.896529 11.128788 3.407726 8.735392 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709764 4.911586 6.804966 6.148375 6.998999 34 H 7.048169 6.464173 8.264033 7.770565 8.588518 35 H 6.211563 4.667523 7.149911 5.852165 7.001058 36 H 7.676295 6.349135 8.732416 7.586811 8.698697 37 H 6.506704 5.546887 7.603072 6.796088 7.734582 38 H 6.924808 5.236904 7.774025 6.310398 7.511404 39 H 8.794842 7.002200 9.678298 8.076356 9.363719 40 H 11.139582 10.224117 12.374201 11.553807 12.569803 41 H 11.209322 9.477709 12.141179 10.556062 11.849048 42 H 9.172733 8.486698 10.285281 9.676616 10.519794 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125522 10.326248 8.943095 10.019330 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314900 3.267284 0.000000 34 H 9.949103 2.606438 1.780764 0.000000 35 H 8.242554 3.058884 4.237520 4.730086 0.000000 36 H 9.976723 2.501384 4.709217 4.529977 1.776824 37 H 9.043362 2.479274 4.850793 4.872645 1.774743 38 H 8.676871 4.031684 2.579978 3.457965 3.467100 39 H 10.511520 4.295909 4.523059 4.587542 3.519185 40 H 13.926522 4.492676 6.144100 4.649957 6.461706 41 H 12.992838 5.783570 6.598872 6.127112 5.550928 42 H 11.790346 4.886867 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651361 5.356388 5.914037 44 H 10.994514 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839937 5.913871 7.067257 6.678378 46 H 4.599323 5.561072 4.424052 5.957841 3.807795 47 H 2.672071 8.952576 7.694225 9.104394 8.170294 48 H 2.674057 8.040048 6.640355 8.296659 6.069006 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126649 4.676648 2.427349 0.000000 40 H 4.968823 6.162080 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391011 7.161937 4.508361 5.347401 4.613576 43 H 6.816737 5.600451 6.645071 8.327409 9.339360 44 H 7.239612 8.323978 3.672052 4.670916 7.088257 45 H 7.989394 6.720079 7.451809 9.301074 11.178760 46 H 5.514431 4.931945 4.326769 5.982569 9.464911 47 H 9.719781 8.518035 8.804426 10.736525 13.278711 48 H 7.830844 7.208488 6.397988 8.050646 11.895040 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794835 4.163030 9.281441 0.000000 45 H 11.648704 9.217482 2.264307 10.098738 0.000000 46 H 8.457018 7.930529 4.785621 7.373400 4.294283 47 H 13.193128 11.100799 4.711443 11.255828 2.455788 48 H 10.499109 10.081577 6.340758 8.909089 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978376522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1450 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 -0.000001321 -0.000000960 2 9 0.000000145 -0.000001150 -0.000000401 3 9 -0.000000041 0.000000359 -0.000000123 4 8 -0.000000090 0.000000636 0.000000238 5 7 -0.000000017 -0.000000607 0.000001270 6 7 0.000000077 0.000000008 -0.000000626 7 7 -0.000000197 0.000000106 0.000001692 8 7 -0.000000102 -0.000000491 0.000002230 9 7 -0.000000150 0.000001411 0.000000071 10 6 -0.000000004 -0.000000014 0.000000026 11 6 0.000000097 -0.000000184 -0.000000731 12 6 -0.000000021 -0.000000608 0.000000565 13 6 -0.000000028 0.000000069 -0.000000014 14 6 0.000000089 0.000000434 -0.000001276 15 6 0.000000095 -0.000000536 -0.000000694 16 6 0.000000081 -0.000000513 -0.000000095 17 6 -0.000000091 0.000000749 0.000000114 18 6 0.000000100 -0.000000458 -0.000000581 19 6 0.000000131 -0.000000408 -0.000000178 20 6 -0.000000107 0.000000862 0.000000071 21 6 -0.000000058 -0.000000943 0.000001632 22 6 0.000000228 -0.000001181 -0.000000816 23 6 -0.000000033 0.000000281 -0.000000145 24 6 0.000000058 -0.000000054 -0.000000476 25 6 -0.000000361 0.000000045 0.000002247 26 6 0.000000142 -0.000000403 -0.000000570 27 6 -0.000000039 0.000000689 -0.000000285 28 6 0.000000048 -0.000000032 -0.000000433 29 6 -0.000000087 0.000001052 -0.000000103 30 6 -0.000000053 0.000000704 -0.000000200 31 6 -0.000000141 0.000001057 -0.000000036 32 1 0.000000170 -0.000000639 -0.000000962 33 1 0.000000013 -0.000000655 0.000000632 34 1 0.000000089 -0.000001176 0.000000379 35 1 0.000000024 0.000000912 -0.000001094 36 1 0.000000066 0.000000639 -0.000001297 37 1 0.000000156 0.000000309 -0.000001816 38 1 -0.000000153 0.000000643 0.000000779 39 1 -0.000000151 0.000001203 0.000000240 40 1 0.000000118 -0.000000873 -0.000000362 41 1 -0.000000172 0.000001387 0.000000183 42 1 -0.000000006 -0.000001461 0.000001516 43 1 0.000000253 -0.000001573 -0.000000878 44 1 -0.000000318 0.000000428 0.000002666 45 1 0.000000182 -0.000000957 -0.000000782 46 1 -0.000000092 0.000000937 -0.000000181 47 1 0.000000079 -0.000000296 -0.000000517 48 1 -0.000000187 0.000001613 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000019 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 2.09D-11 DEPred=-2.70D-11 R=-7.76D-01 Trust test=-7.76D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.48516238D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 -0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 1.08934 0.00000 0.00000 0.00001 0.00001 1.08934 D12 -3.13123 0.00000 0.00000 0.00001 0.00001 -3.13122 D13 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 D14 -2.10352 0.00000 0.00000 0.00001 0.00001 -2.10351 D15 -0.04090 0.00000 0.00000 0.00001 0.00001 -0.04089 D16 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00701 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10159 -0.00000 0.00000 -0.00001 -0.00001 -3.10160 D19 0.04681 0.00000 0.00000 -0.00001 -0.00001 0.04681 D20 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 0.00000 0.00000 -0.00000 -0.00000 -3.12479 D22 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13385 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00416 D25 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D30 -0.90733 0.00000 0.00000 0.00001 0.00001 -0.90733 D31 1.25610 0.00000 0.00000 0.00001 0.00001 1.25611 D32 -2.97754 0.00000 0.00000 0.00001 0.00001 -2.97754 D33 -2.97794 0.00000 0.00000 0.00001 0.00001 -2.97794 D34 -0.81451 0.00000 0.00000 0.00001 0.00001 -0.81450 D35 1.23503 0.00000 0.00000 0.00001 0.00001 1.23504 D36 1.18914 0.00000 0.00000 0.00001 0.00001 1.18914 D37 -2.93061 0.00000 0.00000 0.00001 0.00001 -2.93061 D38 -0.88107 0.00000 0.00000 0.00001 0.00001 -0.88107 D39 1.17210 -0.00000 0.00000 -0.00000 -0.00000 1.17209 D40 -0.91222 0.00000 0.00000 -0.00000 -0.00000 -0.91222 D41 -3.01295 0.00000 0.00000 -0.00000 -0.00000 -3.01296 D42 -3.05994 -0.00000 0.00000 -0.00000 -0.00000 -3.05994 D43 1.13893 -0.00000 0.00000 -0.00000 -0.00000 1.13893 D44 -0.96180 -0.00000 0.00000 -0.00000 -0.00000 -0.96180 D45 -0.95516 -0.00000 0.00000 -0.00000 -0.00000 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00000 -0.00000 -3.03947 D47 1.14298 0.00000 0.00000 -0.00000 -0.00000 1.14298 D48 -3.08548 0.00000 0.00000 -0.00000 -0.00000 -3.08549 D49 0.06267 0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 -0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 0.00000 0.00000 0.00000 1.12465 D55 -0.97655 -0.00000 0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 -0.00000 0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 -0.00000 0.00000 0.00000 0.00000 -1.06628 D58 3.11571 -0.00000 0.00000 0.00000 0.00000 3.11571 D59 1.02455 0.00000 0.00000 0.00000 0.00000 1.02455 D60 -3.11777 0.00000 0.00000 0.00000 0.00000 -3.11776 D61 1.06422 0.00000 0.00000 0.00000 0.00000 1.06423 D62 -1.02694 0.00000 0.00000 0.00000 0.00000 -1.02693 D63 1.93051 0.00000 0.00000 0.00002 0.00002 1.93053 D64 -1.23582 0.00000 0.00000 0.00002 0.00002 -1.23580 D65 -2.17802 0.00000 0.00000 0.00002 0.00002 -2.17801 D66 0.93883 0.00000 0.00000 0.00002 0.00002 0.93885 D67 -0.10803 0.00000 0.00000 0.00002 0.00002 -0.10802 D68 3.00882 0.00000 0.00000 0.00002 0.00002 3.00884 D69 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 -0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00000 0.00000 -3.13456 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03797 0.00000 0.00000 0.00002 0.00002 -3.03796 D90 0.10439 0.00000 0.00000 0.00002 0.00002 0.10441 D91 0.10926 0.00000 0.00000 0.00002 0.00002 0.10928 D92 -3.03156 0.00000 0.00000 0.00002 0.00002 -3.03154 D93 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000031 0.000004 NO Predicted change in Energy=-5.549756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721282 2.571815 2 9 0 -3.563299 -1.081499 1.750264 3 9 0 -7.003157 -1.086598 -1.416435 4 8 0 -0.861111 0.262992 -1.266433 5 7 0 -2.108771 2.032586 0.713252 6 7 0 1.543375 -1.030788 0.240098 7 7 0 -1.804660 2.730423 -0.400553 8 7 0 -3.487928 3.731880 0.714488 9 7 0 8.626427 0.976663 -1.667260 10 6 0 -1.548771 -0.219171 -0.143091 11 6 0 -0.888394 -1.573953 0.260455 12 6 0 -1.411865 0.799735 1.011130 13 6 0 -3.027574 -0.455759 -0.472381 14 6 0 -0.801929 -2.522880 -0.935999 15 6 0 0.473204 -1.397060 0.874659 16 6 0 -3.961895 -0.872435 0.475514 17 6 0 -3.506032 -0.265238 -1.770076 18 6 0 2.642912 -0.977256 1.065331 19 6 0 -5.298929 -1.091078 0.190683 20 6 0 -4.839368 -0.472339 -2.107379 21 6 0 -3.115072 2.640418 1.360343 22 6 0 2.394470 -1.319090 2.371410 23 6 0 -5.715850 -0.882079 -1.115269 24 6 0 3.936038 -0.568145 0.499414 25 6 0 -2.661417 3.737619 -0.355502 26 6 0 5.118839 -0.609067 1.251257 27 6 0 3.995095 -0.122691 -0.828441 28 6 0 6.325087 -0.212471 0.699466 29 6 0 5.196972 0.275528 -1.390831 30 6 0 6.371524 0.234074 -0.628589 31 6 0 7.614809 0.643525 -1.201999 32 1 0 -1.536548 -2.017196 1.023375 33 1 0 -0.351205 1.024838 1.150438 34 1 0 -1.821689 0.405575 1.941204 35 1 0 -0.139628 -2.106787 -1.696433 36 1 0 -1.790447 -2.680101 -1.375171 37 1 0 -0.406734 -3.491425 -0.618867 38 1 0 -1.041920 1.220470 -1.327654 39 1 0 -2.795749 0.047112 -2.527378 40 1 0 -5.987951 -1.412717 0.962358 41 1 0 -5.199592 -0.321588 -3.118685 42 1 0 -3.531491 2.262204 2.283740 43 1 0 3.077076 -1.351424 3.208464 44 1 0 -2.680729 4.500097 -1.121969 45 1 0 5.103974 -0.961212 2.277596 46 1 0 3.079645 -0.093539 -1.408880 47 1 0 7.235624 -0.248696 1.288005 48 1 0 5.233702 0.620641 -2.418710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429946 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608812 4.267310 6.290360 0.000000 5 N 5.067119 3.590065 6.182224 2.933815 0.000000 6 N 2.560281 5.325532 8.705770 3.118502 4.790230 7 N 5.927969 4.716946 6.528862 2.779973 1.349082 8 N 7.147266 4.924138 6.333672 4.780942 2.188533 9 N 9.349038 12.825947 15.767177 9.522781 11.046551 10 C 3.857085 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359230 2.388828 3.834250 12 C 3.665062 2.951954 6.380743 2.403896 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905475 14 C 3.915695 4.113241 6.383491 2.806024 5.017981 15 C 1.748711 4.142417 7.825693 3.020007 4.295942 16 C 5.219830 1.351878 3.588121 3.733421 3.453945 17 C 6.246787 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244762 9.960812 4.387883 5.635743 19 C 6.524274 2.333408 2.342486 4.863221 4.495270 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947535 3.769033 6.059566 4.199100 1.341949 22 C 1.711967 5.994771 10.134950 5.131831 5.853409 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620250 11.117791 5.178962 6.584015 25 C 7.067930 5.335873 6.576424 4.017951 2.086814 26 C 4.704571 8.709289 12.421248 6.546682 7.714021 27 C 4.969549 8.043529 11.056058 4.891148 6.654264 28 C 6.078417 9.981961 13.523432 7.465404 8.727567 29 C 6.287438 9.404804 12.275960 6.059373 7.803095 30 C 6.763992 10.300019 13.462800 7.260764 8.772149 31 C 8.189152 11.689382 14.721557 8.484702 10.007282 32 H 2.771177 2.347682 6.058259 3.301317 4.101749 33 H 3.279900 3.887672 7.436092 2.584894 2.072613 34 H 3.390635 2.298054 6.352002 3.351413 2.058506 35 H 4.375472 4.965124 6.944583 2.514218 5.178660 36 H 4.786856 3.932794 5.450991 3.088250 5.164519 37 H 3.825528 4.624330 7.066266 3.836854 5.931793 38 H 5.200386 4.596737 6.392714 0.976322 2.441926 39 H 6.453557 4.490113 4.496863 2.319356 3.862089 40 H 6.927115 2.570883 2.606847 5.836095 5.194247 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849650 3.386143 6.079329 4.871500 2.131500 43 H 2.447902 6.803953 11.093733 6.175788 6.676123 44 H 8.004268 6.338996 7.069743 4.613561 3.127905 45 H 4.436944 8.684133 12.658761 7.045641 7.964527 46 H 4.894649 7.421924 10.131591 3.959415 5.995291 47 H 6.780631 10.840847 14.517540 8.505533 9.635990 48 H 7.110597 9.882553 12.395965 6.213083 8.106460 6 7 8 9 10 6 N 0.000000 7 N 5.076069 0.000000 8 N 6.944211 2.253803 0.000000 9 N 7.605097 10.653064 12.649962 0.000000 10 C 3.219771 2.971846 4.484036 10.357981 0.000000 11 C 2.491774 4.450183 5.925841 10.037606 1.560251 12 C 3.560722 2.423776 3.604929 10.390975 1.545683 13 C 4.661744 3.413566 4.376860 11.802343 1.533383 14 C 3.018276 5.374883 7.004336 10.083423 2.548245 15 C 1.296953 4.883743 6.482457 8.864026 2.551788 16 C 5.512576 4.289726 4.634811 12.902577 2.575382 17 C 5.488476 3.707323 4.706414 12.196288 2.545599 18 C 1.375811 5.972988 7.738621 6.862019 4.427774 19 C 6.842747 5.211846 5.178322 14.200106 3.864622 20 C 6.823629 4.730792 5.240685 13.550680 3.840645 21 C 6.036044 2.196824 1.321908 12.239169 3.590384 22 C 2.313000 6.458717 7.928449 7.772941 4.804340 23 C 7.386168 5.372001 5.440613 14.472751 4.330026 24 C 2.450739 6.681774 8.582060 5.392648 5.533329 25 C 6.385352 1.323068 1.352047 11.694401 4.115736 26 C 3.739550 7.862283 9.654449 4.830678 6.822994 27 C 2.824420 6.477693 8.557686 4.833366 5.586902 28 C 4.872928 8.715701 10.576077 3.508789 7.918812 29 C 4.208939 7.485319 9.581557 3.511291 6.877982 30 C 5.066115 8.551827 10.547384 2.591305 7.948095 31 C 6.461059 9.681107 11.682535 1.162248 9.264811 32 H 3.327529 4.963803 6.079077 10.931092 2.143289 33 H 2.940025 2.725274 4.166193 9.409549 2.157530 34 H 4.034917 3.299853 3.917332 11.068436 2.192960 35 H 2.782162 5.277333 7.149384 9.292590 2.821641 36 H 4.055082 5.497622 6.954252 11.043935 2.762717 37 H 3.255070 6.380693 7.965409 10.132173 3.498323 38 H 3.769583 1.929053 4.057152 9.677381 1.932008 39 H 5.258212 3.564520 4.956443 11.492170 2.703829 40 H 7.575513 6.043432 5.725246 15.040082 4.727885 41 H 7.566504 5.313057 5.835547 13.962481 4.710960 42 H 6.385494 3.225927 2.150441 12.848268 3.997238 43 H 3.356522 7.315587 8.669439 7.745191 5.823519 44 H 7.091472 2.102305 2.148093 11.855957 4.950861 45 H 4.102939 8.278277 9.914092 5.632488 7.118242 46 H 2.440838 5.731310 7.891486 5.654987 4.800025 47 H 5.840503 9.667114 11.452881 3.488471 8.900253 48 H 4.838905 7.619887 9.775663 3.493137 7.203171 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483821 17 C 3.561997 3.640715 1.396149 3.620056 4.910190 18 C 3.670694 4.427397 5.898383 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852059 5.820564 20 C 4.736073 4.805315 2.440510 4.677367 6.162068 21 C 4.891705 2.531991 3.599006 6.106019 5.423360 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086685 2.796763 5.183723 6.521458 24 C 4.933953 5.543737 7.031992 5.322568 3.580382 25 C 5.633455 3.472783 4.210956 6.556564 6.140364 26 C 6.164376 6.685243 8.328173 6.595624 4.727016 27 C 5.209637 5.785335 7.039573 5.365064 4.114400 28 C 7.353956 7.809104 9.428927 7.668578 5.973146 29 C 6.571073 7.051307 8.307917 6.635116 5.499453 30 C 7.534306 7.974321 9.425673 7.691146 6.301630 31 C 8.908447 9.295331 10.723855 8.996574 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573187 34 H 2.759436 1.090117 2.832216 4.230137 3.107015 35 H 2.161937 4.171014 3.544634 1.090888 2.736749 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771427 3.741289 39 H 3.746715 3.873321 2.128294 3.621142 4.934121 40 H 5.150161 5.083099 3.426089 5.633032 6.461770 41 H 5.619024 5.714859 3.426162 5.380450 7.020260 42 H 5.078952 2.872485 3.903519 6.380773 5.604758 43 H 4.946233 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010267 7.272323 6.979275 45 H 6.352384 6.867389 8.598833 6.902585 4.858212 46 H 4.552322 5.179579 6.189213 4.603469 3.702331 47 H 8.295289 8.715212 10.415136 8.644094 6.871675 48 H 7.033792 7.480604 8.555438 6.964840 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631919 6.808525 0.000000 19 C 1.384410 2.782277 7.990669 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720237 4.288963 6.806539 4.478994 4.968656 22 C 6.648105 7.285495 1.372740 7.999747 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903829 7.786318 1.469629 9.254912 9.154906 25 C 4.861525 4.328655 7.237729 5.529113 5.053345 26 C 9.117613 9.145221 2.510049 10.482701 10.510234 27 C 8.097908 7.561343 2.478922 9.399748 8.933402 28 C 10.310563 10.136681 3.778513 11.668271 11.514815 29 C 9.417320 8.728031 3.758380 10.701996 10.089641 30 C 10.450979 9.955823 4.270742 11.773984 11.330046 31 C 11.795434 11.172361 5.699778 13.103931 12.536801 32 H 2.737323 3.840780 4.307101 3.963152 4.805915 33 H 4.134278 4.488499 3.602827 5.466095 5.744433 34 H 2.891719 4.130447 4.755211 4.170790 5.125246 35 H 4.566258 3.837891 4.079915 5.586704 4.992781 36 H 3.377555 2.988436 5.339513 4.157684 3.834875 37 H 4.549280 4.619439 4.296267 5.509139 5.565860 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642455 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644296 4.777242 7.078268 4.330038 5.335747 43 H 7.566079 8.324840 2.218450 8.906864 9.576067 44 H 5.749560 4.879506 7.945240 6.311835 5.509617 45 H 9.243666 9.539404 2.743478 10.610959 10.878284 46 H 7.330819 6.597809 2.663345 8.588025 7.958779 47 H 11.244270 11.168496 4.655468 12.610659 12.545281 48 H 9.755246 8.808431 4.626447 10.985227 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859666 0.000000 23 C 5.029978 8.838846 0.000000 24 C 7.794500 2.538645 9.791052 0.000000 25 C 2.086570 7.652996 5.590028 7.924450 0.000000 26 C 8.852589 3.030026 11.093487 1.402127 9.055812 27 C 7.935996 3.772587 9.744814 1.401826 7.709399 28 C 9.883943 4.412454 12.195318 2.423649 9.872863 29 C 9.069274 4.954925 10.977507 2.423791 8.649408 30 C 9.987084 5.218167 12.148550 2.801346 9.692442 31 C 11.210866 6.623673 13.417953 4.230402 10.765259 32 H 4.929366 4.213960 4.829995 5.685375 6.023664 33 H 3.208289 3.810972 6.127738 4.619728 3.868348 34 H 2.646651 4.575538 5.115131 6.014841 4.133100 35 H 6.382249 4.856898 5.738634 4.878547 6.504968 36 H 6.127445 5.779511 4.325416 6.384909 6.556329 37 H 6.989411 4.637622 5.936482 5.353110 7.577073 38 H 3.679611 5.651656 5.129468 5.596194 3.147045 39 H 4.684183 7.266568 3.374083 7.406550 4.284266 40 H 4.983947 8.500540 2.161516 9.970617 6.271248 41 H 5.760242 9.423690 2.143443 9.829098 5.527628 42 H 1.081255 6.924621 5.119688 8.182829 3.146343 43 H 7.595594 1.080581 9.809714 2.947931 8.457571 44 H 3.131922 8.474921 6.178982 8.491029 1.081304 45 H 9.020300 2.734646 11.339594 2.163448 9.450584 46 H 7.315575 4.032620 8.835652 2.144818 6.981918 47 H 10.746586 5.075064 13.187781 3.407519 10.795520 48 H 9.384177 5.896528 11.128783 3.407726 8.735290 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133307 8.072624 7.511675 8.386585 33 H 5.709745 4.911528 6.804938 6.148315 6.998952 34 H 7.048152 6.464130 8.264009 7.770519 8.588480 35 H 6.211563 4.667546 7.149916 5.852189 7.001073 36 H 7.676297 6.349154 8.732422 7.586831 8.698711 37 H 6.506712 5.546926 7.603088 6.796130 7.734612 38 H 6.924806 5.236871 7.774016 6.310363 7.511380 39 H 8.794848 7.002199 9.678303 8.076354 9.363720 40 H 11.139574 10.224106 12.374191 11.553795 12.569792 41 H 11.209328 9.477713 12.141186 10.556067 11.849053 42 H 9.172700 8.486631 10.285236 9.676540 10.519729 43 H 2.924133 4.318466 4.259327 5.319253 5.300016 44 H 9.621280 8.125452 10.326212 8.943011 10.019265 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314850 3.267286 0.000000 34 H 9.949062 2.606441 1.780764 0.000000 35 H 8.242570 3.058884 4.237513 4.730084 0.000000 36 H 9.976739 2.501385 4.709213 4.529979 1.776824 37 H 9.043395 2.479273 4.850789 4.872645 1.774744 38 H 8.676843 4.031684 2.579980 3.457965 3.467098 39 H 10.511520 4.295906 4.523060 4.587539 3.519195 40 H 13.926509 4.492673 6.144100 4.649954 6.461718 41 H 12.992844 5.783566 6.598873 6.127109 5.550943 42 H 11.790272 4.886879 3.595785 2.547122 6.814294 43 H 6.634985 5.148144 4.651366 5.356387 5.914032 44 H 10.994438 6.956059 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913870 7.067254 6.678369 46 H 4.599323 5.561076 4.423981 5.957789 3.807831 47 H 2.672070 8.952576 7.694204 9.104375 8.170294 48 H 2.674057 8.040051 6.640285 8.296604 6.069038 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972028 4.807057 0.000000 39 H 3.126645 4.676650 2.427349 0.000000 40 H 4.968838 6.162085 6.053186 4.949699 0.000000 41 H 4.497187 6.266454 4.782465 2.502807 4.297323 42 H 6.391029 7.161948 4.508364 5.347412 4.613599 43 H 6.816734 5.600446 6.645083 8.327416 9.339350 44 H 7.239611 8.323977 3.672051 4.670918 7.088266 45 H 7.989388 6.720073 7.451817 9.301082 11.178753 46 H 5.514457 4.931996 4.326721 5.982565 9.464899 47 H 9.719783 8.518044 8.804422 10.736531 13.278702 48 H 7.830871 7.208539 6.397940 8.050642 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216490 0.000000 43 H 10.468839 7.588582 0.000000 44 H 5.794842 4.163030 9.281448 0.000000 45 H 11.648710 9.217468 2.264310 10.098740 0.000000 46 H 8.457021 7.930454 4.785619 7.373312 4.294283 47 H 13.193135 11.100760 4.711443 11.255802 2.455789 48 H 10.499113 10.081487 6.340755 8.908981 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757869 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983701887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 3554 3041. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 -0.000001381 -0.000000786 2 9 0.000000179 -0.000001191 -0.000000195 3 9 -0.000000061 0.000000355 -0.000000169 4 8 -0.000000051 0.000000639 0.000000335 5 7 -0.000000169 -0.000000275 0.000001367 6 7 0.000000031 -0.000000138 -0.000000554 7 7 -0.000000188 0.000000017 0.000001586 8 7 -0.000000312 -0.000000883 0.000002412 9 7 -0.000000265 0.000001332 0.000000122 10 6 -0.000000116 0.000000009 -0.000000046 11 6 0.000000126 -0.000000313 -0.000000840 12 6 0.000000066 -0.000000733 0.000000573 13 6 -0.000000022 0.000000040 0.000000109 14 6 0.000000021 0.000000538 -0.000001208 15 6 0.000000149 -0.000000302 -0.000000866 16 6 0.000000166 -0.000000391 -0.000000526 17 6 -0.000000042 0.000000758 0.000000186 18 6 0.000000260 -0.000000374 -0.000000623 19 6 -0.000000055 -0.000000435 -0.000000331 20 6 -0.000000042 0.000000879 0.000000029 21 6 -0.000000160 -0.000000851 0.000001634 22 6 0.000000106 -0.000001135 -0.000000871 23 6 0.000000012 0.000000214 0.000000170 24 6 0.000000014 -0.000000064 -0.000000515 25 6 0.000000007 0.000000102 0.000002214 26 6 -0.000000069 -0.000000374 -0.000000609 27 6 -0.000000078 0.000000583 -0.000000096 28 6 0.000000028 -0.000000065 -0.000000312 29 6 -0.000000325 0.000001033 -0.000000225 30 6 -0.000000210 0.000000621 -0.000000072 31 6 0.000000406 0.000001264 -0.000000297 32 1 0.000000180 -0.000000674 -0.000000931 33 1 0.000000028 -0.000000662 0.000000608 34 1 0.000000098 -0.000001113 0.000000390 35 1 0.000000014 0.000000889 -0.000001088 36 1 0.000000081 0.000000624 -0.000001305 37 1 0.000000178 0.000000280 -0.000001841 38 1 -0.000000181 0.000000665 0.000000745 39 1 -0.000000191 0.000001217 0.000000224 40 1 0.000000167 -0.000000868 -0.000000363 41 1 -0.000000172 0.000001393 0.000000170 42 1 0.000000040 -0.000001444 0.000001419 43 1 0.000000249 -0.000001596 -0.000000862 44 1 -0.000000358 0.000000493 0.000002643 45 1 0.000000212 -0.000000932 -0.000000756 46 1 -0.000000066 0.000000929 -0.000000198 47 1 0.000000149 -0.000000280 -0.000000486 48 1 -0.000000139 0.000001598 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002643 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000064 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= -9.09D-12 DEPred=-5.55D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-7.72686905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94493 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 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0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000508 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-5.308482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742534 -1.721163 2.571837 2 9 0 -3.563319 -1.081536 1.750237 3 9 0 -7.003117 -1.086651 -1.416527 4 8 0 -0.861104 0.263077 -1.266379 5 7 0 -2.108848 2.032593 0.713324 6 7 0 1.543396 -1.030762 0.240098 7 7 0 -1.804730 2.730471 -0.400453 8 7 0 -3.488085 3.731822 0.714554 9 7 0 8.626492 0.976455 -1.667343 10 6 0 -1.548775 -0.219127 -0.143062 11 6 0 -0.888376 -1.573907 0.260461 12 6 0 -1.411909 0.799756 1.011183 13 6 0 -3.027566 -0.455739 -0.472385 14 6 0 -0.801896 -2.522813 -0.936007 15 6 0 0.473219 -1.396999 0.874668 16 6 0 -3.961895 -0.872455 0.475483 17 6 0 -3.506004 -0.265201 -1.770085 18 6 0 2.642931 -0.977209 1.065333 19 6 0 -5.298919 -1.091124 0.190623 20 6 0 -4.839329 -0.472327 -2.107417 21 6 0 -3.115202 2.640359 1.360393 22 6 0 2.394479 -1.318992 2.371423 23 6 0 -5.715820 -0.882108 -1.115332 24 6 0 3.936065 -0.568143 0.499403 25 6 0 -2.661534 3.737628 -0.355404 26 6 0 5.118853 -0.608993 1.251269 27 6 0 3.995144 -0.122811 -0.828492 28 6 0 6.325111 -0.212450 0.699460 29 6 0 5.197030 0.275355 -1.390901 30 6 0 6.371571 0.233970 -0.628636 31 6 0 7.614866 0.643364 -1.202066 32 1 0 -1.536523 -2.017171 1.023375 33 1 0 -0.351258 1.024886 1.150507 34 1 0 -1.821732 0.405566 1.941246 35 1 0 -0.139609 -2.106694 -1.696439 36 1 0 -1.790413 -2.680050 -1.375175 37 1 0 -0.406677 -3.491354 -0.618894 38 1 0 -1.041937 1.220552 -1.327585 39 1 0 -2.795715 0.047180 -2.527369 40 1 0 -5.987948 -1.412795 0.962280 41 1 0 -5.199537 -0.321564 -3.118727 42 1 0 -3.531637 2.262101 2.283765 43 1 0 3.077082 -1.351310 3.208481 44 1 0 -2.680853 4.500128 -1.121851 45 1 0 5.103973 -0.961038 2.277642 46 1 0 3.079703 -0.093712 -1.408948 47 1 0 7.235638 -0.248620 1.288018 48 1 0 5.233777 0.620372 -2.418812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429957 0.000000 3 F 8.735260 4.675536 0.000000 4 O 4.608771 4.267309 6.290361 0.000000 5 N 5.067064 3.590051 6.182218 2.933816 0.000000 6 N 2.560281 5.325564 8.705769 3.118511 4.790299 7 N 5.927910 4.716938 6.528864 2.779980 1.349082 8 N 7.147215 4.924095 6.333612 4.780933 2.188533 9 N 9.349042 12.826015 15.767181 9.522823 11.046743 10 C 3.857057 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101158 6.359227 2.388827 3.834250 12 C 3.665010 2.951952 6.380746 2.403893 1.447180 13 C 5.008217 2.370380 4.134545 2.416750 2.905467 14 C 3.915722 4.113227 6.383463 2.806035 5.017981 15 C 1.748713 4.142436 7.825695 3.019992 4.295952 16 C 5.219834 1.351878 3.588121 3.733421 3.453934 17 C 6.246774 3.614188 3.609651 2.743774 3.660494 18 C 2.536637 6.244799 9.960816 4.387876 5.635798 19 C 6.524285 2.333409 2.342487 4.863221 4.495261 20 C 7.390007 4.108629 2.353020 4.132123 4.656901 21 C 5.947488 3.768990 6.059520 4.199091 1.341949 22 C 1.711967 5.994799 10.134958 5.131800 5.853407 23 C 7.483954 3.589501 1.337793 4.990245 4.984949 24 C 3.977823 7.620297 11.117794 5.178971 6.584115 25 C 7.067873 5.335849 6.576398 4.017951 2.086813 26 C 4.704571 8.709327 12.421250 6.546674 7.714080 27 C 4.969551 8.043591 11.056063 4.891196 6.654448 28 C 6.078418 9.982008 13.523435 7.465409 8.727661 29 C 6.287440 9.404871 12.275964 6.059425 7.803300 30 C 6.763995 10.300079 13.462804 7.260795 8.772309 31 C 8.189156 11.689448 14.721562 8.484740 10.007462 32 H 2.771183 2.347689 6.058271 3.301318 4.101740 33 H 3.279839 3.887676 7.436094 2.584886 2.072613 34 H 3.390588 2.298060 6.352016 3.351413 2.058505 35 H 4.375499 4.965110 6.944536 2.514224 5.178663 36 H 4.786877 3.932765 5.450955 3.088277 5.164517 37 H 3.825574 4.624326 7.066247 3.836860 5.931793 38 H 5.200338 4.596733 6.392712 0.976321 2.441929 39 H 6.453538 4.490114 4.496862 2.319359 3.862089 40 H 6.927132 2.570882 2.606849 5.836095 5.194236 41 H 8.345634 5.192453 2.595331 4.753420 5.457016 42 H 5.849609 3.386084 6.079267 4.871485 2.131499 43 H 2.447901 6.803982 11.093744 6.175753 6.676112 44 H 8.004210 6.338975 7.069717 4.613564 3.127904 45 H 4.436946 8.684160 12.658764 7.045615 7.964528 46 H 4.894651 7.421994 10.131597 3.959493 5.995521 47 H 6.780632 10.840888 14.517541 8.505528 9.636058 48 H 7.110599 9.882628 12.395970 6.213157 8.106712 6 7 8 9 10 6 N 0.000000 7 N 5.076133 0.000000 8 N 6.944286 2.253803 0.000000 9 N 7.605097 10.653261 12.650236 0.000000 10 C 3.219796 2.971850 4.484019 10.358036 0.000000 11 C 2.491773 4.450189 5.925828 10.037604 1.560252 12 C 3.560786 2.423776 3.604928 10.391113 1.545683 13 C 4.661757 3.413567 4.376822 11.802380 1.533382 14 C 3.018250 5.374894 7.004314 10.083364 2.548246 15 C 1.296953 4.883748 6.482466 8.864026 2.551787 16 C 5.512595 4.289721 4.634762 12.902623 2.575381 17 C 5.488475 3.707328 4.706373 12.196300 2.545598 18 C 1.375812 5.973032 7.738693 6.862021 4.427788 19 C 6.842760 5.211844 5.178265 14.200141 3.864622 20 C 6.823625 4.730797 5.240635 13.550682 3.840644 21 C 6.036119 2.196825 1.321907 12.239410 3.590367 22 C 2.312999 6.458701 7.928461 7.772946 4.804331 23 C 7.386170 5.372003 5.440555 14.472764 4.330025 24 C 2.450739 6.681865 8.582191 5.392650 5.533358 25 C 6.385421 1.323068 1.352048 11.694648 4.115730 26 C 3.739552 7.862328 9.654539 4.830680 6.823007 27 C 2.824416 6.477883 8.557915 4.833368 5.586961 28 C 4.872929 8.715785 10.576215 3.508790 7.918836 29 C 4.208935 7.485534 9.581822 3.511293 6.878044 30 C 5.066115 8.551986 10.547603 2.591306 7.948142 31 C 6.461059 9.681290 11.682787 1.162248 9.264864 32 H 3.327526 4.963802 6.079053 10.931086 2.143289 33 H 2.940109 2.725267 4.166202 9.409709 2.157530 34 H 4.034976 3.299852 3.917331 11.068569 2.192963 35 H 2.782142 5.277345 7.149367 9.292534 2.821637 36 H 4.055064 5.497639 6.954219 11.043881 2.762722 37 H 3.255021 6.380703 7.965389 10.132063 3.498324 38 H 3.769614 1.929063 4.057148 9.677476 1.932008 39 H 5.258205 3.564530 4.956412 11.492172 2.703830 40 H 7.575529 6.043427 5.725186 15.040123 4.727883 41 H 7.566493 5.313064 5.835499 13.962466 4.710959 42 H 6.385568 3.225927 2.150441 12.848511 3.997215 43 H 3.356522 7.315561 8.669447 7.745199 5.823507 44 H 7.091539 2.102306 2.148093 11.856218 4.950858 45 H 4.102945 8.278261 9.914113 5.632488 7.118237 46 H 2.440832 5.731558 7.891756 5.654988 4.800105 47 H 5.840505 9.667170 11.452991 3.488473 8.900268 48 H 4.838900 7.620161 9.775989 3.493139 7.203249 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899119 3.072677 0.000000 15 C 1.504156 2.897944 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834264 4.483830 17 C 3.561994 3.640717 1.396149 3.620040 4.910183 18 C 3.670694 4.427445 5.898393 4.273299 2.218158 19 C 4.437437 4.399726 2.449967 4.852035 5.820572 20 C 4.736070 4.805316 2.440510 4.677345 6.162062 21 C 4.891691 2.531990 3.598969 6.105996 5.423372 22 C 3.911302 4.563764 6.183124 4.754482 2.436720 23 C 5.067111 5.086687 2.796763 5.183697 6.521458 24 C 4.933952 5.543816 7.032010 5.322538 3.580381 25 C 5.633452 3.472783 4.210937 6.556559 6.140371 26 C 6.164378 6.685288 8.328182 6.595616 4.727018 27 C 5.209632 5.785479 7.039610 5.364994 4.114397 28 C 7.353956 7.809175 9.428943 7.668556 5.973147 29 C 6.571067 7.051459 8.307956 6.635042 5.499450 30 C 7.534304 7.974439 9.425703 7.691096 6.301629 31 C 8.908445 9.295462 10.723890 8.996519 7.712265 32 H 1.094813 2.819708 2.626514 2.152796 2.108504 33 H 2.799000 1.093196 3.462463 4.140384 2.573204 34 H 2.759439 1.090117 2.832224 4.230136 3.107030 35 H 2.161937 4.171021 3.544609 1.090888 2.736753 36 H 2.170837 4.236393 2.700581 1.093050 3.439774 37 H 2.163770 4.699070 4.013164 1.093083 2.718687 38 H 3.217836 2.404950 2.735697 3.771436 3.741281 39 H 3.746714 3.873324 2.128295 3.621134 4.934110 40 H 5.150159 5.083099 3.426088 5.633007 6.461780 41 H 5.619020 5.714861 3.426162 5.380428 7.020251 42 H 5.078931 2.872484 3.903474 6.380738 5.604770 43 H 4.946233 5.441162 7.184535 5.796177 3.496981 44 H 6.482103 4.455649 5.010252 7.272325 6.979281 45 H 6.352391 6.867390 8.598831 6.902606 4.858218 46 H 4.552313 5.179759 6.189261 4.603371 3.702326 47 H 8.295291 8.715263 10.415146 8.644084 6.871677 48 H 7.033784 7.480788 8.555488 6.964745 6.130228 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631940 6.808521 0.000000 19 C 1.384411 2.782277 7.990687 0.000000 20 C 2.757057 1.390845 8.142817 2.423864 0.000000 21 C 3.720191 4.288928 6.806612 4.478945 4.968615 22 C 6.648119 7.285483 1.372740 7.999762 8.550136 23 C 2.367919 2.385910 8.639043 1.386727 1.385782 24 C 7.903857 7.786318 1.469629 9.254933 9.154902 25 C 4.861501 4.328637 7.237785 5.529086 5.053322 26 C 9.117634 9.145214 2.510049 10.482719 10.510225 27 C 8.097950 7.561355 2.478921 9.399778 8.933405 28 C 10.310590 10.136678 3.778514 11.668292 11.514808 29 C 9.417365 8.728045 3.758380 10.702029 10.089644 30 C 10.451018 9.955830 4.270742 11.774013 11.330045 31 C 11.795477 11.172372 5.699780 13.103964 12.536802 32 H 2.737333 3.840790 4.307101 3.963163 4.805926 33 H 4.134279 4.488497 3.602888 5.466098 5.744432 34 H 2.891729 4.130457 4.755261 4.170802 5.125256 35 H 4.566231 3.837855 4.079908 5.586668 4.992737 36 H 3.377525 2.988428 5.339503 4.157647 3.834854 37 H 4.549271 4.619430 4.296237 5.509125 5.565845 38 H 4.019688 2.911167 4.912684 5.076484 4.230149 39 H 3.350049 1.084237 6.598163 3.866425 2.150024 40 H 2.152632 3.865596 8.642478 1.083369 3.409816 41 H 3.841039 2.165656 8.912942 3.399102 1.084079 42 H 3.644235 4.777197 7.078347 4.329971 5.335695 43 H 7.566094 8.324828 2.218450 8.906882 9.576061 44 H 5.749539 4.879492 7.945293 6.311810 5.509597 45 H 9.243679 9.539391 2.743480 10.610973 10.878274 46 H 7.330869 6.597831 2.663345 8.588060 7.958786 47 H 11.244293 11.168489 4.655468 12.610678 12.545272 48 H 9.755299 8.808453 4.626447 10.985265 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859682 0.000000 23 C 5.029931 8.838851 0.000000 24 C 7.794624 2.538646 9.791059 0.000000 25 C 2.086570 7.652991 5.590002 7.924561 0.000000 26 C 8.852676 3.030026 11.093491 1.402127 9.055879 27 C 7.936205 3.772590 9.744826 1.401826 7.709615 28 C 9.884071 4.412455 12.195324 2.423650 9.872975 29 C 9.069513 4.954928 10.977520 2.423792 8.649659 30 C 9.987282 5.218171 12.148561 2.801347 9.692639 31 C 11.211091 6.623678 13.417965 4.230404 10.765486 32 H 4.929340 4.213961 4.830006 5.685372 6.023653 33 H 3.208301 3.810968 6.127739 4.619829 3.868348 34 H 2.646650 4.575543 5.115143 6.014919 4.133099 35 H 6.382233 4.856911 5.738591 4.878522 6.504966 36 H 6.127411 5.779516 4.325383 6.384885 6.556324 37 H 6.989391 4.637631 5.936465 5.353051 7.577070 38 H 3.679607 5.651628 5.129465 5.596233 3.147047 39 H 4.684158 7.266547 3.374083 7.406540 4.284255 40 H 4.983896 8.500563 2.161516 9.970643 6.271218 41 H 5.760204 9.423677 2.143443 9.829084 5.527608 42 H 1.081255 6.924649 5.119626 8.182958 3.146343 43 H 7.595606 1.080581 9.809722 2.947933 8.457558 44 H 3.131922 8.474912 6.178959 8.491139 1.081304 45 H 9.020325 2.734645 11.339596 2.163449 9.450582 46 H 7.315822 4.032624 8.835667 2.144818 6.982186 47 H 10.746690 5.075064 13.187785 3.407519 10.795602 48 H 9.384465 5.896532 11.128800 3.407726 8.735609 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717167 3.718732 2.451874 2.452962 1.429059 32 H 6.806536 6.133299 8.072622 7.511667 8.386580 33 H 5.709801 4.911706 6.805023 6.148499 6.999094 34 H 7.048200 6.464262 8.264081 7.770661 8.588594 35 H 6.211563 4.667473 7.149902 5.852113 7.001027 36 H 7.676292 6.349095 8.732404 7.586767 8.698668 37 H 6.506688 5.546804 7.603040 6.796000 7.734518 38 H 6.924815 5.236975 7.774046 6.310476 7.511456 39 H 8.794831 7.002203 9.678290 8.076360 9.363718 40 H 11.139598 10.224140 12.374219 11.553832 12.569827 41 H 11.209311 9.477702 12.141168 10.556055 11.849038 42 H 9.172797 8.486836 10.285373 9.676773 10.519929 43 H 2.924132 4.318472 4.259329 5.319261 5.300023 44 H 9.621343 8.125673 10.326323 8.943273 10.019468 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786673 0.000000 33 H 8.315004 3.267281 0.000000 34 H 9.949188 2.606431 1.780764 0.000000 35 H 8.242519 3.058884 4.237533 4.730089 0.000000 36 H 9.976689 2.501382 4.709224 4.529973 1.776824 37 H 9.043292 2.479277 4.850801 4.872646 1.774742 38 H 8.676931 4.031684 2.579973 3.457967 3.467104 39 H 10.511521 4.295916 4.523057 4.587548 3.519165 40 H 13.926547 4.492681 6.144102 4.649963 6.461683 41 H 12.992829 5.783577 6.598870 6.127120 5.550897 42 H 11.790498 4.886843 3.595801 2.547119 6.814268 43 H 6.634994 5.148146 4.651352 5.356387 5.914047 44 H 10.994676 6.956053 4.761085 5.185179 7.101983 45 H 4.581163 6.839941 5.913871 7.067260 6.678398 46 H 4.599324 5.561065 4.424202 5.957948 3.807719 47 H 2.672072 8.952576 7.694265 9.104429 8.170293 48 H 2.674058 8.040040 6.640502 8.296773 6.068936 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972050 4.807062 0.000000 39 H 3.126655 4.676645 2.427348 0.000000 40 H 4.968796 6.162070 6.053182 4.949699 0.000000 41 H 4.497172 6.266438 4.782462 2.502805 4.297324 42 H 6.390975 7.161916 4.508357 5.347379 4.613528 43 H 6.816741 5.600460 6.645049 8.327394 9.339377 44 H 7.239614 8.323978 3.672056 4.670911 7.088238 45 H 7.989408 6.720095 7.451792 9.301060 11.178773 46 H 5.514374 4.931836 4.326873 5.982580 9.464935 47 H 9.719776 8.518016 8.804436 10.736513 13.278728 48 H 7.830786 7.208377 6.398091 8.050657 11.895068 41 42 43 44 45 41 H 0.000000 42 H 6.216441 0.000000 43 H 10.468828 7.588610 0.000000 44 H 5.794824 4.163030 9.281429 0.000000 45 H 11.648693 9.217506 2.264302 10.098733 0.000000 46 H 8.457014 7.930688 4.785626 7.373588 4.294284 47 H 13.193115 11.100876 4.711443 11.255882 2.455787 48 H 10.499102 10.081764 6.340764 8.909320 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757890 0.0627437 0.0597816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6967112790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000003 -0.000003 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3126 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000001336 -0.000001236 2 9 0.000000144 -0.000001109 -0.000000519 3 9 0.000000059 0.000000364 -0.000000028 4 8 -0.000000182 0.000000565 0.000000014 5 7 -0.000000296 -0.000000979 0.000001419 6 7 0.000000341 0.000000153 -0.000000781 7 7 0.000000157 0.000000279 0.000001587 8 7 0.000000088 -0.000000264 0.000002248 9 7 0.000000041 0.000001480 -0.000000036 10 6 0.000000168 -0.000000124 0.000000212 11 6 -0.000000110 0.000000118 -0.000000591 12 6 -0.000000080 -0.000000443 0.000000540 13 6 -0.000000039 0.000000152 -0.000000336 14 6 0.000000250 0.000000233 -0.000001443 15 6 0.000000074 -0.000000850 -0.000000321 16 6 -0.000000265 -0.000000693 0.000000287 17 6 -0.000000063 0.000000736 0.000000150 18 6 -0.000000308 -0.000000576 -0.000000791 19 6 0.000000486 -0.000000364 0.000000063 20 6 -0.000000297 0.000000813 0.000000191 21 6 0.000000208 -0.000001097 0.000001732 22 6 0.000000434 -0.000001194 -0.000000584 23 6 -0.000000090 0.000000377 -0.000000606 24 6 0.000000231 -0.000000002 -0.000000433 25 6 -0.000000886 0.000000046 0.000002215 26 6 0.000000367 -0.000000439 -0.000000536 27 6 -0.000000026 0.000000836 -0.000000529 28 6 0.000000071 -0.000000018 -0.000000424 29 6 0.000000186 0.000001034 0.000000046 30 6 0.000000162 0.000000828 -0.000000490 31 6 -0.000000927 0.000000810 0.000000370 32 1 0.000000184 -0.000000595 -0.000001009 33 1 -0.000000047 -0.000000609 0.000000686 34 1 0.000000080 -0.000001279 0.000000325 35 1 0.000000017 0.000000945 -0.000001063 36 1 0.000000067 0.000000676 -0.000001261 37 1 0.000000109 0.000000381 -0.000001764 38 1 -0.000000075 0.000000670 0.000000841 39 1 -0.000000090 0.000001195 0.000000274 40 1 0.000000061 -0.000000890 -0.000000400 41 1 -0.000000190 0.000001390 0.000000171 42 1 -0.000000032 -0.000001396 0.000001456 43 1 0.000000302 -0.000001501 -0.000000860 44 1 -0.000000231 0.000000383 0.000002608 45 1 0.000000131 -0.000000951 -0.000000806 46 1 -0.000000078 0.000000922 -0.000000146 47 1 0.000000013 -0.000000283 -0.000000562 48 1 -0.000000235 0.000001607 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000000752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000712 RMS 0.000000100 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.59D-11 DEPred=-5.31D-11 R=-3.00D-01 Trust test=-3.00D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.45032670D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46505 0.53495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.250419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721233 2.571822 2 9 0 -3.563307 -1.081519 1.750251 3 9 0 -7.003141 -1.086619 -1.416473 4 8 0 -0.861108 0.263029 -1.266411 5 7 0 -2.108803 2.032587 0.713285 6 7 0 1.543384 -1.030778 0.240097 7 7 0 -1.804689 2.730443 -0.400508 8 7 0 -3.487992 3.731856 0.714522 9 7 0 8.626455 0.976573 -1.667295 10 6 0 -1.548773 -0.219153 -0.143079 11 6 0 -0.888386 -1.573934 0.260455 12 6 0 -1.411883 0.799742 1.011153 13 6 0 -3.027571 -0.455750 -0.472383 14 6 0 -0.801915 -2.522851 -0.936006 15 6 0 0.473210 -1.397036 0.874661 16 6 0 -3.961895 -0.872445 0.475500 17 6 0 -3.506021 -0.265219 -1.770079 18 6 0 2.642919 -0.977236 1.065331 19 6 0 -5.298924 -1.091098 0.190657 20 6 0 -4.839353 -0.472331 -2.107395 21 6 0 -3.115125 2.640392 1.360368 22 6 0 2.394473 -1.319049 2.371414 23 6 0 -5.715838 -0.882090 -1.115296 24 6 0 3.936049 -0.568144 0.499409 25 6 0 -2.661466 3.737624 -0.355456 26 6 0 5.118842 -0.609022 1.251266 27 6 0 3.995118 -0.122755 -0.828467 28 6 0 6.325094 -0.212449 0.699468 29 6 0 5.196999 0.275441 -1.390865 30 6 0 6.371544 0.234030 -0.628609 31 6 0 7.614834 0.643456 -1.202027 32 1 0 -1.536538 -2.017187 1.023372 33 1 0 -0.351227 1.024856 1.150468 34 1 0 -1.821707 0.405568 1.941221 35 1 0 -0.139619 -2.106746 -1.696438 36 1 0 -1.790432 -2.680078 -1.375177 37 1 0 -0.406710 -3.491395 -0.618883 38 1 0 -1.041928 1.220505 -1.327624 39 1 0 -2.795736 0.047145 -2.527374 40 1 0 -5.987950 -1.412753 0.962324 41 1 0 -5.199570 -0.321572 -3.118702 42 1 0 -3.531550 2.262160 2.283755 43 1 0 3.077077 -1.351377 3.208470 44 1 0 -2.680781 4.500111 -1.121914 45 1 0 5.103968 -0.961113 2.277624 46 1 0 3.079674 -0.093635 -1.408917 47 1 0 7.235625 -0.248640 1.288019 48 1 0 5.233739 0.620503 -2.418761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608794 4.267309 6.290360 0.000000 5 N 5.067093 3.590061 6.182221 2.933816 0.000000 6 N 2.560281 5.325544 8.705770 3.118506 4.790259 7 N 5.927942 4.716943 6.528863 2.779976 1.349082 8 N 7.147242 4.924122 6.333649 4.780939 2.188533 9 N 9.349039 12.825976 15.767180 9.522800 11.046633 10 C 3.857072 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665038 2.951954 6.380744 2.403895 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905472 14 C 3.915707 4.113235 6.383480 2.806029 5.017981 15 C 1.748712 4.142424 7.825694 3.020001 4.295946 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246781 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244776 9.960813 4.387879 5.635765 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656903 21 C 5.947512 3.769018 6.059549 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131818 5.853406 23 C 7.483951 3.589501 1.337793 4.990244 4.984953 24 C 3.977823 7.620269 11.117793 5.178966 6.584056 25 C 7.067904 5.335864 6.576414 4.017951 2.086813 26 C 4.704571 8.709302 12.421248 6.546677 7.714038 27 C 4.969550 8.043557 11.056062 4.891172 6.654349 28 C 6.078417 9.981978 13.523433 7.465405 8.727600 29 C 6.287439 9.404834 12.275964 6.059398 7.803189 30 C 6.763993 10.300044 13.462803 7.260778 8.772216 31 C 8.189154 11.689409 14.721560 8.484719 10.007358 32 H 2.771180 2.347684 6.058263 3.301317 4.101745 33 H 3.279872 3.887674 7.436093 2.584891 2.072613 34 H 3.390613 2.298057 6.352007 3.351413 2.058505 35 H 4.375483 4.965118 6.944565 2.514221 5.178662 36 H 4.786866 3.932782 5.450977 3.088260 5.164518 37 H 3.825549 4.624327 7.066258 3.836856 5.931793 38 H 5.200365 4.596736 6.392713 0.976322 2.441927 39 H 6.453549 4.490114 4.496863 2.319357 3.862088 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345638 5.192454 2.595332 4.753419 5.457017 42 H 5.849629 3.386121 6.079305 4.871494 2.131499 43 H 2.447902 6.803964 11.093737 6.175773 6.676116 44 H 8.004241 6.338988 7.069732 4.613562 3.127905 45 H 4.436945 8.684139 12.658760 7.045626 7.964513 46 H 4.894650 7.421957 10.131596 3.959455 5.995403 47 H 6.780631 10.840861 14.517539 8.505528 9.636008 48 H 7.110598 9.882588 12.395970 6.213120 8.106579 6 7 8 9 10 6 N 0.000000 7 N 5.076096 0.000000 8 N 6.944242 2.253803 0.000000 9 N 7.605097 10.653149 12.650078 0.000000 10 C 3.219781 2.971848 4.484029 10.358005 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560749 2.423776 3.604928 10.391034 1.545683 13 C 4.661749 3.413566 4.376846 11.802359 1.533383 14 C 3.018265 5.374887 7.004328 10.083398 2.548246 15 C 1.296953 4.883745 6.482461 8.864026 2.551788 16 C 5.512584 4.289724 4.634793 12.902597 2.575382 17 C 5.488477 3.707324 4.706398 12.196294 2.545599 18 C 1.375811 5.973005 7.738649 6.862019 4.427779 19 C 6.842753 5.211846 5.178301 14.200121 3.864622 20 C 6.823628 4.730793 5.240665 13.550682 3.840644 21 C 6.036075 2.196824 1.321908 12.239271 3.590377 22 C 2.313000 6.458708 7.928451 7.772943 4.804336 23 C 7.386169 5.372002 5.440591 14.472757 4.330026 24 C 2.450739 6.681811 8.582113 5.392649 5.533341 25 C 6.385381 1.323068 1.352047 11.694506 4.115734 26 C 3.739551 7.862294 9.654476 4.830679 6.822997 27 C 2.824418 6.477782 8.557791 4.833367 5.586930 28 C 4.872929 8.715729 10.576125 3.508789 7.918820 29 C 4.208937 7.485418 9.581676 3.511291 6.878011 30 C 5.066115 8.551894 10.547475 2.591305 7.948115 31 C 6.461059 9.681186 11.682641 1.162248 9.264834 32 H 3.327528 4.963802 6.079067 10.931089 2.143289 33 H 2.940060 2.725272 4.166196 9.409617 2.157530 34 H 4.034941 3.299853 3.917332 11.068493 2.192961 35 H 2.782153 5.277338 7.149378 9.292565 2.821639 36 H 4.055074 5.497629 6.954240 11.043911 2.762719 37 H 3.255049 6.380697 7.965401 10.132126 3.498323 38 H 3.769596 1.929057 4.057151 9.677422 1.932008 39 H 5.258210 3.564522 4.956430 11.492173 2.703829 40 H 7.575520 6.043431 5.725224 15.040100 4.727884 41 H 7.566500 5.313059 5.835528 13.962476 4.710960 42 H 6.385524 3.225927 2.150441 12.848370 3.997229 43 H 3.356522 7.315574 8.669439 7.745194 5.823513 44 H 7.091500 2.102306 2.148093 11.856068 4.950860 45 H 4.102942 8.278256 9.914082 5.632488 7.118236 46 H 2.440834 5.731432 7.891617 5.654987 4.800065 47 H 5.840504 9.667127 11.452912 3.488472 8.900256 48 H 4.838902 7.620017 9.775815 3.493138 7.203209 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072685 0.000000 15 C 1.504156 2.897937 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834275 4.483825 17 C 3.561996 3.640715 1.396149 3.620051 4.910187 18 C 3.670694 4.427416 5.898387 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852049 5.820567 20 C 4.736072 4.805315 2.440510 4.677359 6.162066 21 C 4.891699 2.531991 3.598992 6.106010 5.423365 22 C 3.911302 4.563764 6.183125 4.754478 2.436720 23 C 5.067113 5.086685 2.796763 5.183713 6.521458 24 C 4.933953 5.543769 7.032000 5.322556 3.580382 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164378 6.685256 8.328175 6.595625 4.727017 27 C 5.209635 5.785402 7.039591 5.365031 4.114399 28 C 7.353956 7.809129 9.428933 7.668571 5.973147 29 C 6.571070 7.051376 8.307936 6.635081 5.499452 30 C 7.534305 7.974371 9.425686 7.691125 6.301630 31 C 8.908446 9.295386 10.723871 8.996550 7.712264 32 H 1.094813 2.819712 2.626509 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573194 34 H 2.759437 1.090117 2.832219 4.230136 3.107021 35 H 2.161937 4.171017 3.544625 1.090888 2.736750 36 H 2.170837 4.236392 2.700589 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633022 6.461774 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078944 2.872484 3.903502 6.380760 5.604762 43 H 4.946233 5.441166 7.184536 5.796172 3.496981 44 H 6.482103 4.455649 5.010261 7.272324 6.979278 45 H 6.352388 6.867378 8.598829 6.902601 4.858215 46 H 4.552318 5.179667 6.189238 4.603419 3.702329 47 H 8.295291 8.715226 10.415138 8.644094 6.871676 48 H 7.033788 7.480691 8.555463 6.964794 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631927 6.808523 0.000000 19 C 1.384410 2.782277 7.990676 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720220 4.288949 6.806567 4.478976 4.968640 22 C 6.648110 7.285490 1.372740 7.999752 8.550140 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903841 7.786318 1.469629 9.254920 9.154905 25 C 4.861516 4.328647 7.237751 5.529103 5.053335 26 C 9.117620 9.145217 2.510049 10.482707 10.510230 27 C 8.097928 7.561351 2.478921 9.399763 8.933406 28 C 10.310573 10.136680 3.778514 11.668278 11.514812 29 C 9.417341 8.728040 3.758380 10.702012 10.089645 30 C 10.450996 9.955827 4.270742 11.773997 11.330047 31 C 11.795453 11.172367 5.699779 13.103946 12.536803 32 H 2.737326 3.840784 4.307101 3.963156 4.805920 33 H 4.134278 4.488498 3.602851 5.466096 5.744433 34 H 2.891723 4.130451 4.755231 4.170795 5.125250 35 H 4.566247 3.837878 4.079912 5.586690 4.992764 36 H 3.377542 2.988434 5.339509 4.157669 3.834867 37 H 4.549276 4.619436 4.296255 5.509132 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642464 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644274 4.777224 7.078299 4.330013 5.335727 43 H 7.566084 8.324835 2.218450 8.906871 9.576064 44 H 5.749552 4.879500 7.945260 6.311826 5.509608 45 H 9.243668 9.539397 2.743479 10.610962 10.878278 46 H 7.330844 6.597823 2.663345 8.588043 7.958786 47 H 11.244277 11.168491 4.655468 12.610665 12.545276 48 H 9.755272 8.808445 4.626447 10.985246 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029960 8.838848 0.000000 24 C 7.794550 2.538645 9.791055 0.000000 25 C 2.086570 7.652992 5.590018 7.924496 0.000000 26 C 8.852616 3.030026 11.093488 1.402127 9.055831 27 C 7.936091 3.772589 9.744821 1.401826 7.709499 28 C 9.883989 4.412454 12.195320 2.423649 9.872902 29 C 9.069382 4.954927 10.977515 2.423792 8.649523 30 C 9.987167 5.218169 12.148555 2.801346 9.692525 31 C 11.210961 6.623675 13.417959 4.230403 10.765356 32 H 4.929356 4.213960 4.829999 5.685374 6.023659 33 H 3.208294 3.810967 6.127738 4.619769 3.868348 34 H 2.646650 4.575538 5.115136 6.014873 4.133100 35 H 6.382243 4.856904 5.738617 4.878536 6.504968 36 H 6.127432 5.779514 4.325403 6.384899 6.556327 37 H 6.989403 4.637627 5.936475 5.353086 7.577072 38 H 3.679610 5.651643 5.129467 5.596210 3.147046 39 H 4.684173 7.266559 3.374083 7.406547 4.284260 40 H 4.983928 8.500549 2.161516 9.970627 6.271237 41 H 5.760227 9.423685 2.143443 9.829093 5.527619 42 H 1.081255 6.924629 5.119665 8.182881 3.146343 43 H 7.595595 1.080581 9.809716 2.947932 8.457563 44 H 3.131922 8.474915 6.178973 8.491074 1.081304 45 H 9.020293 2.734644 11.339593 2.163449 9.450566 46 H 7.315694 4.032623 8.835662 2.144818 6.982049 47 H 10.746616 5.075064 13.187781 3.407519 10.795541 48 H 9.384311 5.896531 11.128793 3.407726 8.735441 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133303 8.072624 7.511671 8.386583 33 H 5.709761 4.911610 6.804968 6.148399 6.999012 34 H 7.048166 6.464191 8.264034 7.770584 8.588528 35 H 6.211566 4.667510 7.149912 5.852152 7.001053 36 H 7.676298 6.349125 8.732417 7.586800 8.698692 37 H 6.506709 5.546869 7.603073 6.796070 7.734572 38 H 6.924805 5.236921 7.774025 6.310416 7.511413 39 H 8.794841 7.002204 9.678298 8.076360 9.363721 40 H 11.139582 10.224122 12.374202 11.553812 12.569807 41 H 11.209321 9.477711 12.141179 10.556065 11.849048 42 H 9.172731 8.486724 10.285285 9.676644 10.519812 43 H 2.924131 4.318470 4.259327 5.319257 5.300019 44 H 9.621296 8.125554 10.326250 8.943131 10.019351 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314915 3.267283 0.000000 34 H 9.949115 2.606436 1.780764 0.000000 35 H 8.242548 3.058884 4.237521 4.730086 0.000000 36 H 9.976717 2.501384 4.709217 4.529977 1.776824 37 H 9.043351 2.479274 4.850794 4.872645 1.774743 38 H 8.676882 4.031684 2.579977 3.457966 3.467101 39 H 10.511522 4.295910 4.523059 4.587542 3.519185 40 H 13.926526 4.492676 6.144101 4.649958 6.461704 41 H 12.992839 5.783571 6.598872 6.127113 5.550927 42 H 11.790366 4.886864 3.595791 2.547121 6.814284 43 H 6.634989 5.148145 4.651358 5.356385 5.914038 44 H 10.994539 6.956056 4.761086 5.185180 7.101982 45 H 4.581163 6.839939 5.913858 7.067246 6.678388 46 H 4.599323 5.561070 4.424088 5.957866 3.807773 47 H 2.672071 8.952577 7.694221 9.104390 8.170298 48 H 2.674057 8.040046 6.640387 8.296684 6.068988 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126650 4.676649 2.427348 0.000000 40 H 4.968820 6.162078 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782463 2.502806 4.297323 42 H 6.391008 7.161935 4.508361 5.347399 4.613573 43 H 6.816738 5.600453 6.645068 8.327407 9.339360 44 H 7.239612 8.323978 3.672053 4.670914 7.088256 45 H 7.989403 6.720093 7.451799 9.301071 11.178758 46 H 5.514415 4.931917 4.326797 5.982576 9.464917 47 H 9.719785 8.518041 8.804422 10.736523 13.278711 48 H 7.830829 7.208462 6.398013 8.050653 11.895048 41 42 43 44 45 41 H 0.000000 42 H 6.216470 0.000000 43 H 10.468834 7.588590 0.000000 44 H 5.794833 4.163030 9.281437 0.000000 45 H 11.648702 9.217467 2.264303 10.098720 0.000000 46 H 8.457021 7.930566 4.785623 7.373447 4.294283 47 H 13.193127 11.100795 4.711442 11.255822 2.455788 48 H 10.499112 10.081616 6.340760 8.909141 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757878 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6976675338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3238 505. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1328 382. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 -0.000001387 -0.000001000 2 9 0.000000191 -0.000001185 -0.000000188 3 9 0.000000027 0.000000364 -0.000000108 4 8 -0.000000133 0.000000615 0.000000216 5 7 -0.000000147 -0.000000465 0.000001293 6 7 0.000000111 -0.000000128 -0.000000678 7 7 -0.000000164 0.000000167 0.000001531 8 7 -0.000000310 -0.000000701 0.000002299 9 7 -0.000000209 0.000001339 0.000000089 10 6 0.000000065 -0.000000033 0.000000068 11 6 0.000000124 -0.000000198 -0.000000784 12 6 0.000000054 -0.000000665 0.000000560 13 6 0.000000063 0.000000115 -0.000000089 14 6 0.000000090 0.000000460 -0.000001285 15 6 0.000000030 -0.000000375 -0.000000617 16 6 0.000000000 -0.000000490 -0.000000266 17 6 -0.000000125 0.000000766 0.000000091 18 6 0.000000153 -0.000000424 -0.000000597 19 6 -0.000000006 -0.000000424 -0.000000268 20 6 -0.000000123 0.000000840 0.000000131 21 6 -0.000000079 -0.000000872 0.000001720 22 6 0.000000185 -0.000001120 -0.000000751 23 6 -0.000000017 0.000000273 -0.000000118 24 6 0.000000085 -0.000000057 -0.000000486 25 6 -0.000000069 -0.000000009 0.000002278 26 6 0.000000027 -0.000000387 -0.000000588 27 6 -0.000000109 0.000000627 -0.000000173 28 6 0.000000013 -0.000000087 -0.000000237 29 6 -0.000000250 0.000001038 -0.000000214 30 6 -0.000000133 0.000000661 -0.000000154 31 6 0.000000229 0.000001225 -0.000000203 32 1 0.000000174 -0.000000677 -0.000000940 33 1 -0.000000011 -0.000000642 0.000000633 34 1 0.000000078 -0.000001171 0.000000376 35 1 0.000000006 0.000000904 -0.000001072 36 1 0.000000062 0.000000635 -0.000001302 37 1 0.000000158 0.000000299 -0.000001818 38 1 -0.000000136 0.000000679 0.000000790 39 1 -0.000000155 0.000001206 0.000000256 40 1 0.000000145 -0.000000879 -0.000000362 41 1 -0.000000162 0.000001389 0.000000196 42 1 -0.000000016 -0.000001450 0.000001479 43 1 0.000000252 -0.000001565 -0.000000888 44 1 -0.000000337 0.000000463 0.000002637 45 1 0.000000191 -0.000000936 -0.000000781 46 1 -0.000000085 0.000000928 -0.000000199 47 1 0.000000133 -0.000000273 -0.000000512 48 1 -0.000000153 0.000001606 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002637 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000045 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.82D-11 DEPred=-5.25D-11 R= 3.46D-01 Trust test= 3.46D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.73007345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64743 0.35257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 0.00000 -0.00000 0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 -0.00000 0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 0.00000 2.70053 A1 1.56224 0.00000 -0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 0.00000 1.87188 A3 2.09675 0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 0.00000 1.91959 A13 1.90684 0.00000 -0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 -0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 -0.00000 0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 -0.00000 0.00000 -0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 0.00000 2.09171 A76 2.10077 0.00000 -0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 -0.00000 0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 0.00000 0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 0.00000 -0.00000 0.00000 0.00000 3.12605 D3 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D4 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D5 -2.79617 0.00000 -0.00000 0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 -0.00000 0.00000 0.00000 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0.00415 D25 3.14043 0.00000 -0.00000 0.00000 -0.00000 3.14043 D26 0.00884 -0.00000 -0.00000 0.00000 -0.00000 0.00884 D27 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D29 3.13883 0.00000 -0.00000 0.00000 0.00000 3.13883 D30 -0.90734 -0.00000 -0.00000 0.00000 -0.00000 -0.90734 D31 1.25610 -0.00000 -0.00000 0.00000 -0.00000 1.25610 D32 -2.97754 -0.00000 -0.00000 0.00000 -0.00000 -2.97755 D33 -2.97794 -0.00000 -0.00000 -0.00000 -0.00000 -2.97795 D34 -0.81451 -0.00000 -0.00000 -0.00000 -0.00000 -0.81451 D35 1.23503 -0.00000 -0.00000 -0.00000 -0.00000 1.23503 D36 1.18913 -0.00000 -0.00000 0.00000 -0.00000 1.18913 D37 -2.93061 -0.00000 -0.00000 0.00000 -0.00000 -2.93062 D38 -0.88107 -0.00000 -0.00000 0.00000 -0.00000 -0.88108 D39 1.17210 0.00000 0.00000 -0.00000 0.00000 1.17210 D40 -0.91222 -0.00000 0.00000 -0.00000 0.00000 -0.91221 D41 -3.01295 -0.00000 0.00000 -0.00000 0.00000 -3.01295 D42 -3.05994 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 -0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.149406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721211 2.571826 2 9 0 -3.563311 -1.081529 1.750245 3 9 0 -7.003134 -1.086627 -1.416492 4 8 0 -0.861107 0.263045 -1.266400 5 7 0 -2.108818 2.032588 0.713299 6 7 0 1.543387 -1.030773 0.240097 7 7 0 -1.804701 2.730452 -0.400488 8 7 0 -3.488019 3.731846 0.714535 9 7 0 8.626467 0.976533 -1.667312 10 6 0 -1.548774 -0.219145 -0.143074 11 6 0 -0.888383 -1.573926 0.260457 12 6 0 -1.411893 0.799745 1.011164 13 6 0 -3.027569 -0.455747 -0.472384 14 6 0 -0.801909 -2.522839 -0.936008 15 6 0 0.473213 -1.397025 0.874662 16 6 0 -3.961895 -0.872451 0.475494 17 6 0 -3.506016 -0.265211 -1.770081 18 6 0 2.642923 -0.977227 1.065331 19 6 0 -5.298923 -1.091108 0.190645 20 6 0 -4.839346 -0.472326 -2.107402 21 6 0 -3.115149 2.640381 1.360378 22 6 0 2.394475 -1.319030 2.371417 23 6 0 -5.715833 -0.882095 -1.115308 24 6 0 3.936054 -0.568143 0.499406 25 6 0 -2.661485 3.737626 -0.355437 26 6 0 5.118844 -0.609004 1.251269 27 6 0 3.995128 -0.122780 -0.828478 28 6 0 6.325098 -0.212442 0.699467 29 6 0 5.197010 0.275406 -1.390880 30 6 0 6.371553 0.234010 -0.628618 31 6 0 7.614844 0.643425 -1.202040 32 1 0 -1.536533 -2.017183 1.023372 33 1 0 -0.351238 1.024864 1.150483 34 1 0 -1.821717 0.405565 1.941229 35 1 0 -0.139615 -2.106729 -1.696439 36 1 0 -1.790426 -2.680069 -1.375178 37 1 0 -0.406699 -3.491382 -0.618888 38 1 0 -1.041929 1.220521 -1.327609 39 1 0 -2.795730 0.047161 -2.527371 40 1 0 -5.987949 -1.412770 0.962308 41 1 0 -5.199560 -0.321564 -3.118709 42 1 0 -3.531578 2.262140 2.283760 43 1 0 3.077078 -1.351354 3.208474 44 1 0 -2.680801 4.500118 -1.121891 45 1 0 5.103967 -0.961074 2.277634 46 1 0 3.079686 -0.093672 -1.408932 47 1 0 7.235627 -0.248620 1.288023 48 1 0 5.233753 0.620447 -2.418783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608786 4.267309 6.290361 0.000000 5 N 5.067082 3.590060 6.182220 2.933816 0.000000 6 N 2.560281 5.325551 8.705770 3.118508 4.790272 7 N 5.927929 4.716944 6.528864 2.779977 1.349082 8 N 7.147232 4.924118 6.333639 4.780937 2.188533 9 N 9.349040 12.825989 15.767180 9.522807 11.046669 10 C 3.857067 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388827 3.834250 12 C 3.665028 2.951954 6.380744 2.403895 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905471 14 C 3.915712 4.113231 6.383476 2.806031 5.017981 15 C 1.748712 4.142427 7.825695 3.019998 4.295948 16 C 5.219831 1.351878 3.588121 3.733421 3.453940 17 C 6.246779 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244783 9.960814 4.387878 5.635774 19 C 6.524280 2.333409 2.342486 4.863221 4.495266 20 C 7.390009 4.108629 2.353020 4.132123 4.656901 21 C 5.947503 3.769013 6.059540 4.199095 1.341949 22 C 1.711967 5.994787 10.134955 5.131811 5.853404 23 C 7.483952 3.589502 1.337793 4.990244 4.984951 24 C 3.977823 7.620278 11.117793 5.178967 6.584074 25 C 7.067892 5.335863 6.576410 4.017951 2.086813 26 C 4.704571 8.709309 12.421249 6.546674 7.714047 27 C 4.969551 8.043569 11.056063 4.891181 6.654385 28 C 6.078418 9.981987 13.523433 7.465404 8.727616 29 C 6.287440 9.404847 12.275964 6.059408 7.803228 30 C 6.763994 10.300055 13.462803 7.260783 8.772246 31 C 8.189155 11.689422 14.721561 8.484726 10.007392 32 H 2.771181 2.347684 6.058266 3.301317 4.101744 33 H 3.279859 3.887675 7.436093 2.584890 2.072613 34 H 3.390605 2.298058 6.352008 3.351413 2.058505 35 H 4.375488 4.965114 6.944556 2.514222 5.178662 36 H 4.786870 3.932775 5.450971 3.088265 5.164518 37 H 3.825558 4.624324 7.066255 3.836857 5.931793 38 H 5.200354 4.596736 6.392714 0.976322 2.441927 39 H 6.453545 4.490114 4.496863 2.319358 3.862087 40 H 6.927124 2.570883 2.606848 5.836095 5.194243 41 H 8.345637 5.192454 2.595331 4.753419 5.457015 42 H 5.849622 3.386114 6.079294 4.871492 2.131499 43 H 2.447901 6.803969 11.093739 6.175766 6.676112 44 H 8.004229 6.338988 7.069729 4.613562 3.127905 45 H 4.436945 8.684144 12.658761 7.045620 7.964510 46 H 4.894651 7.421971 10.131597 3.959471 5.995449 47 H 6.780631 10.840868 14.517539 8.505526 9.636019 48 H 7.110599 9.882603 12.395971 6.213135 8.106628 6 7 8 9 10 6 N 0.000000 7 N 5.076107 0.000000 8 N 6.944256 2.253803 0.000000 9 N 7.605097 10.653184 12.650128 0.000000 10 C 3.219786 2.971849 4.484027 10.358015 0.000000 11 C 2.491774 4.450186 5.925834 10.037605 1.560251 12 C 3.560761 2.423776 3.604928 10.391061 1.545683 13 C 4.661752 3.413567 4.376840 11.802366 1.533383 14 C 3.018260 5.374889 7.004324 10.083386 2.548246 15 C 1.296953 4.883745 6.482463 8.864026 2.551787 16 C 5.512587 4.289725 4.634787 12.902606 2.575382 17 C 5.488477 3.707325 4.706390 12.196296 2.545599 18 C 1.375811 5.973011 7.738661 6.862020 4.427782 19 C 6.842755 5.211847 5.178293 14.200128 3.864622 20 C 6.823628 4.730794 5.240656 13.550682 3.840644 21 C 6.036089 2.196825 1.321908 12.239316 3.590375 22 C 2.313000 6.458703 7.928452 7.772945 4.804333 23 C 7.386170 5.372003 5.440581 14.472760 4.330026 24 C 2.450739 6.681827 8.582136 5.392649 5.533346 25 C 6.385393 1.323068 1.352047 11.694551 4.115733 26 C 3.739552 7.862299 9.654489 4.830679 6.822999 27 C 2.824418 6.477817 8.557834 4.833367 5.586941 28 C 4.872930 8.715742 10.576148 3.508790 7.918824 29 C 4.208936 7.485458 9.581727 3.511292 6.878023 30 C 5.066115 8.551923 10.547515 2.591305 7.948124 31 C 6.461059 9.681218 11.682687 1.162248 9.264844 32 H 3.327527 4.963802 6.079063 10.931088 2.143289 33 H 2.940077 2.725270 4.166198 9.409649 2.157531 34 H 4.034954 3.299853 3.917331 11.068520 2.192961 35 H 2.782149 5.277340 7.149375 9.292554 2.821639 36 H 4.055071 5.497632 6.954234 11.043901 2.762720 37 H 3.255040 6.380699 7.965398 10.132105 3.498323 38 H 3.769601 1.929058 4.057150 9.677439 1.932008 39 H 5.258209 3.564523 4.956423 11.492172 2.703829 40 H 7.575523 6.043432 5.725217 15.040107 4.727884 41 H 7.566499 5.313059 5.835518 13.962473 4.710959 42 H 6.385539 3.225927 2.150441 12.848417 3.997225 43 H 3.356522 7.315566 8.669438 7.745196 5.823510 44 H 7.091511 2.102306 2.148093 11.856114 4.950859 45 H 4.102944 8.278248 9.914081 5.632488 7.118234 46 H 2.440833 5.731480 7.891670 5.654987 4.800081 47 H 5.840505 9.667133 11.452929 3.488472 8.900258 48 H 4.838901 7.620070 9.775878 3.493138 7.203224 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072683 0.000000 15 C 1.504156 2.897940 3.867301 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834271 4.483827 17 C 3.561997 3.640715 1.396149 3.620049 4.910187 18 C 3.670694 4.427425 5.898389 4.273305 2.218158 19 C 4.437437 4.399725 2.449967 4.852044 5.820569 20 C 4.736072 4.805315 2.440510 4.677356 6.162066 21 C 4.891697 2.531991 3.598986 6.106006 5.423367 22 C 3.911302 4.563763 6.183124 4.754480 2.436720 23 C 5.067113 5.086685 2.796763 5.183709 6.521459 24 C 4.933953 5.543785 7.032003 5.322550 3.580382 25 C 5.633453 3.472783 4.210946 6.556561 6.140368 26 C 6.164378 6.685263 8.328176 6.595624 4.727018 27 C 5.209634 5.785430 7.039598 5.365017 4.114398 28 C 7.353957 7.809142 9.428935 7.668568 5.973147 29 C 6.571069 7.051407 8.307943 6.635067 5.499451 30 C 7.534305 7.974394 9.425692 7.691115 6.301630 31 C 8.908446 9.295412 10.723877 8.996540 7.712265 32 H 1.094813 2.819710 2.626511 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140379 2.573197 34 H 2.759437 1.090117 2.832219 4.230136 3.107025 35 H 2.161937 4.171018 3.544620 1.090888 2.736750 36 H 2.170837 4.236392 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771432 3.741284 39 H 3.746716 3.873321 2.128294 3.621140 4.934115 40 H 5.150159 5.083099 3.426089 5.633016 6.461776 41 H 5.619023 5.714859 3.426162 5.380440 7.020256 42 H 5.078941 2.872484 3.903494 6.380754 5.604766 43 H 4.946233 5.441163 7.184535 5.796174 3.496981 44 H 6.482102 4.455649 5.010259 7.272324 6.979278 45 H 6.352390 6.867377 8.598828 6.902606 4.858217 46 H 4.552316 5.179704 6.189247 4.603399 3.702328 47 H 8.295291 8.715234 10.415139 8.644094 6.871677 48 H 7.033786 7.480728 8.555473 6.964774 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631931 6.808522 0.000000 19 C 1.384411 2.782277 7.990680 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720214 4.288942 6.806581 4.478968 4.968632 22 C 6.648113 7.285488 1.372740 7.999755 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903846 7.786318 1.469629 9.254925 9.154904 25 C 4.861514 4.328643 7.237760 5.529100 5.053331 26 C 9.117624 9.145215 2.510049 10.482710 10.510228 27 C 8.097936 7.561353 2.478921 9.399768 8.933406 28 C 10.310578 10.136679 3.778514 11.668282 11.514810 29 C 9.417350 8.728042 3.758380 10.702018 10.089645 30 C 10.451003 9.955828 4.270742 11.774002 11.330046 31 C 11.795461 11.172368 5.699779 13.103952 12.536803 32 H 2.737328 3.840787 4.307101 3.963159 4.805923 33 H 4.134279 4.488498 3.602862 5.466097 5.744432 34 H 2.891724 4.130451 4.755242 4.170795 5.125250 35 H 4.566242 3.837872 4.079910 5.586683 4.992757 36 H 3.377536 2.988433 5.339507 4.157661 3.834865 37 H 4.549273 4.619435 4.296250 5.509129 5.565853 38 H 4.019691 2.911169 4.912677 5.076487 4.230151 39 H 3.350049 1.084237 6.598168 3.866425 2.150025 40 H 2.152632 3.865596 8.642469 1.083369 3.409815 41 H 3.841040 2.165656 8.912947 3.399102 1.084079 42 H 3.644264 4.777215 7.078314 4.330002 5.335716 43 H 7.566087 8.324833 2.218450 8.906874 9.576063 44 H 5.749551 4.879497 7.945268 6.311824 5.509605 45 H 9.243670 9.539394 2.743480 10.610964 10.878276 46 H 7.330854 6.597827 2.663345 8.588050 7.958787 47 H 11.244282 11.168490 4.655469 12.610668 12.545274 48 H 9.755282 8.808449 4.626447 10.985254 10.136983 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029952 8.838849 0.000000 24 C 7.794573 2.538646 9.791057 0.000000 25 C 2.086570 7.652988 5.590014 7.924514 0.000000 26 C 8.852630 3.030026 11.093489 1.402127 9.055839 27 C 7.936132 3.772590 9.744823 1.401826 7.709539 28 C 9.884011 4.412454 12.195321 2.423650 9.872919 29 C 9.069428 4.954927 10.977517 2.423792 8.649570 30 C 9.987204 5.218169 12.148557 2.801346 9.692560 31 C 11.211002 6.623676 13.417961 4.230403 10.765396 32 H 4.929352 4.213961 4.830002 5.685374 6.023658 33 H 3.208295 3.810965 6.127738 4.619788 3.868348 34 H 2.646650 4.575540 5.115137 6.014889 4.133100 35 H 6.382240 4.856906 5.738610 4.878531 6.504967 36 H 6.127426 5.779515 4.325397 6.384894 6.556326 37 H 6.989400 4.637630 5.936473 5.353075 7.577071 38 H 3.679609 5.651636 5.129467 5.596215 3.147046 39 H 4.684167 7.266555 3.374083 7.406544 4.284256 40 H 4.983921 8.500553 2.161516 9.970633 6.271235 41 H 5.760218 9.423683 2.143443 9.829090 5.527614 42 H 1.081255 6.924635 5.119653 8.182906 3.146343 43 H 7.595597 1.080581 9.809718 2.947933 8.457558 44 H 3.131922 8.474910 6.178970 8.491092 1.081304 45 H 9.020295 2.734644 11.339593 2.163449 9.450560 46 H 7.315744 4.032623 8.835665 2.144818 6.982101 47 H 10.746633 5.075064 13.187782 3.407519 10.795552 48 H 9.384368 5.896532 11.128796 3.407726 8.735502 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717166 3.718732 2.451874 2.452961 1.429058 32 H 6.806537 6.133301 8.072624 7.511670 8.386582 33 H 5.709771 4.911646 6.804983 6.148436 6.999040 34 H 7.048176 6.464218 8.264049 7.770613 8.588552 35 H 6.211567 4.667495 7.149910 5.852137 7.001044 36 H 7.676298 6.349113 8.732415 7.586787 8.698684 37 H 6.506706 5.546845 7.603065 6.796045 7.734555 38 H 6.924804 5.236939 7.774028 6.310437 7.511425 39 H 8.794837 7.002204 9.678294 8.076361 9.363720 40 H 11.139587 10.224129 12.374207 11.553819 12.569813 41 H 11.209318 9.477709 12.141175 10.556062 11.849045 42 H 9.172748 8.486764 10.285310 9.676690 10.519850 43 H 2.924131 4.318471 4.259327 5.319259 5.300020 44 H 9.621303 8.125595 10.326266 8.943179 10.019386 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314946 3.267282 0.000000 34 H 9.949141 2.606434 1.780764 0.000000 35 H 8.242537 3.058884 4.237526 4.730087 0.000000 36 H 9.976707 2.501384 4.709219 4.529975 1.776824 37 H 9.043332 2.479275 4.850796 4.872645 1.774743 38 H 8.676896 4.031684 2.579976 3.457966 3.467102 39 H 10.511521 4.295913 4.523058 4.587542 3.519181 40 H 13.926533 4.492677 6.144101 4.649959 6.461697 41 H 12.992836 5.783574 6.598871 6.127113 5.550920 42 H 11.790410 4.886859 3.595794 2.547120 6.814280 43 H 6.634991 5.148146 4.651353 5.356386 5.914041 44 H 10.994581 6.956056 4.761086 5.185180 7.101982 45 H 4.581163 6.839941 5.913855 7.067247 6.678394 46 H 4.599323 5.561068 4.424134 5.957900 3.807750 47 H 2.672071 8.952578 7.694231 9.104401 8.170298 48 H 2.674057 8.040044 6.640432 8.296719 6.068967 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972041 4.807060 0.000000 39 H 3.126654 4.676650 2.427348 0.000000 40 H 4.968812 6.162074 6.053185 4.949699 0.000000 41 H 4.497182 6.266448 4.782464 2.502806 4.297324 42 H 6.390999 7.161930 4.508360 5.347391 4.613563 43 H 6.816740 5.600457 6.645059 8.327403 9.339366 44 H 7.239613 8.323978 3.672053 4.670911 7.088254 45 H 7.989408 6.720100 7.451791 9.301066 11.178762 46 H 5.514397 4.931884 4.326826 5.982579 9.464925 47 H 9.719784 8.518037 8.804422 10.736519 13.278716 48 H 7.830811 7.208430 6.398042 8.050655 11.895056 41 42 43 44 45 41 H 0.000000 42 H 6.216459 0.000000 43 H 10.468832 7.588595 0.000000 44 H 5.794829 4.163030 9.281430 0.000000 45 H 11.648699 9.217472 2.264301 10.098713 0.000000 46 H 8.457020 7.930613 4.785625 7.373500 4.294284 47 H 13.193122 11.100815 4.711442 11.255831 2.455788 48 H 10.499110 10.081671 6.340762 8.909205 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757881 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6973159361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3541 3004. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 -0.000001415 -0.000000967 2 9 0.000000116 -0.000001133 -0.000000487 3 9 -0.000000071 0.000000355 -0.000000117 4 8 -0.000000149 0.000000640 0.000000201 5 7 -0.000000018 -0.000000640 0.000001273 6 7 0.000000112 -0.000000073 -0.000000556 7 7 -0.000000274 0.000000061 0.000001648 8 7 -0.000000140 -0.000000476 0.000002086 9 7 -0.000000114 0.000001421 0.000000056 10 6 0.000000069 -0.000000031 0.000000065 11 6 0.000000125 -0.000000178 -0.000000690 12 6 -0.000000034 -0.000000539 0.000000534 13 6 -0.000000043 0.000000080 -0.000000085 14 6 0.000000108 0.000000421 -0.000001308 15 6 0.000000184 -0.000000407 -0.000000693 16 6 0.000000097 -0.000000548 0.000000071 17 6 -0.000000083 0.000000757 0.000000114 18 6 -0.000000042 -0.000000442 -0.000000737 19 6 0.000000159 -0.000000400 -0.000000145 20 6 -0.000000129 0.000000852 0.000000073 21 6 0.000000042 -0.000000960 0.000001669 22 6 0.000000295 -0.000001124 -0.000000799 23 6 -0.000000014 0.000000302 -0.000000219 24 6 0.000000054 -0.000000062 -0.000000496 25 6 -0.000000316 0.000000111 0.000002366 26 6 0.000000188 -0.000000397 -0.000000578 27 6 -0.000000028 0.000000701 -0.000000302 28 6 0.000000071 0.000000019 -0.000000580 29 6 0.000000049 0.000001054 -0.000000003 30 6 0.000000009 0.000000734 -0.000000251 31 6 -0.000000403 0.000000977 0.000000086 32 1 0.000000171 -0.000000661 -0.000000964 33 1 -0.000000001 -0.000000647 0.000000644 34 1 0.000000080 -0.000001192 0.000000368 35 1 0.000000010 0.000000909 -0.000001074 36 1 0.000000057 0.000000640 -0.000001300 37 1 0.000000150 0.000000311 -0.000001814 38 1 -0.000000123 0.000000642 0.000000789 39 1 -0.000000138 0.000001193 0.000000247 40 1 0.000000105 -0.000000876 -0.000000361 41 1 -0.000000169 0.000001384 0.000000191 42 1 -0.000000031 -0.000001462 0.000001548 43 1 0.000000276 -0.000001571 -0.000000843 44 1 -0.000000316 0.000000408 0.000002667 45 1 0.000000169 -0.000000976 -0.000000770 46 1 -0.000000080 0.000000934 -0.000000158 47 1 0.000000050 -0.000000301 -0.000000523 48 1 -0.000000205 0.000001604 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000043 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -2.23D-11 DEPred=-1.15D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.92378271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 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2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 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D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.938325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721279 2.571814 2 9 0 -3.563299 -1.081506 1.750261 3 9 0 -7.003157 -1.086598 -1.416438 4 8 0 -0.861112 0.262995 -1.266431 5 7 0 -2.108774 2.032585 0.713256 6 7 0 1.543376 -1.030789 0.240097 7 7 0 -1.804661 2.730424 -0.400547 8 7 0 -3.487930 3.731880 0.714494 9 7 0 8.626429 0.976654 -1.667263 10 6 0 -1.548772 -0.219170 -0.143090 11 6 0 -0.888393 -1.573953 0.260454 12 6 0 -1.411867 0.799734 1.011132 13 6 0 -3.027574 -0.455759 -0.472382 14 6 0 -0.801927 -2.522877 -0.936002 15 6 0 0.473204 -1.397059 0.874658 16 6 0 -3.961895 -0.872439 0.475512 17 6 0 -3.506032 -0.265234 -1.770076 18 6 0 2.642912 -0.977254 1.065330 19 6 0 -5.298928 -1.091081 0.190680 20 6 0 -4.839368 -0.472335 -2.107380 21 6 0 -3.115075 2.640416 1.360347 22 6 0 2.394470 -1.319086 2.371409 23 6 0 -5.715850 -0.882079 -1.115271 24 6 0 3.936039 -0.568145 0.499413 25 6 0 -2.661418 3.737621 -0.355495 26 6 0 5.118837 -0.609053 1.251261 27 6 0 3.995099 -0.122705 -0.828447 28 6 0 6.325085 -0.212460 0.699469 29 6 0 5.196976 0.275512 -1.390838 30 6 0 6.371526 0.234071 -0.628590 31 6 0 7.614811 0.643519 -1.202001 32 1 0 -1.536547 -2.017197 1.023373 33 1 0 -0.351208 1.024838 1.150443 34 1 0 -1.821693 0.405572 1.941205 35 1 0 -0.139626 -2.106783 -1.696435 36 1 0 -1.790445 -2.680098 -1.375174 37 1 0 -0.406732 -3.491423 -0.618871 38 1 0 -1.041920 1.220473 -1.327649 39 1 0 -2.795749 0.047119 -2.527377 40 1 0 -5.987951 -1.412724 0.962354 41 1 0 -5.199591 -0.321581 -3.118686 42 1 0 -3.531495 2.262201 2.283744 43 1 0 3.077075 -1.351419 3.208464 44 1 0 -2.680729 4.500100 -1.121961 45 1 0 5.103970 -0.961186 2.277604 46 1 0 3.079651 -0.093563 -1.408889 47 1 0 7.235620 -0.248674 1.288012 48 1 0 5.233709 0.620613 -2.418721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608810 4.267310 6.290360 0.000000 5 N 5.067116 3.590068 6.182223 2.933815 0.000000 6 N 2.560281 5.325532 8.705770 3.118503 4.790233 7 N 5.927965 4.716948 6.528863 2.779972 1.349082 8 N 7.147263 4.924143 6.333673 4.780942 2.188533 9 N 9.349038 12.825950 15.767178 9.522784 11.046559 10 C 3.857083 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101153 6.359231 2.388828 3.834250 12 C 3.665059 2.951955 6.380742 2.403896 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905475 14 C 3.915696 4.113239 6.383492 2.806024 5.017981 15 C 1.748711 4.142417 7.825694 3.020007 4.295942 16 C 5.219829 1.351877 3.588121 3.733422 3.453946 17 C 6.246786 3.614188 3.609651 2.743772 3.660497 18 C 2.536637 6.244763 9.960812 4.387882 5.635744 19 C 6.524274 2.333408 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132122 4.656904 21 C 5.947533 3.769037 6.059567 4.199101 1.341949 22 C 1.711967 5.994771 10.134951 5.131829 5.853407 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620252 11.117792 5.178963 6.584018 25 C 7.067926 5.335877 6.576426 4.017951 2.086814 26 C 4.704570 8.709288 12.421248 6.546680 7.714017 27 C 4.969550 8.043533 11.056060 4.891153 6.654276 28 C 6.078417 9.981962 13.523432 7.465403 8.727566 29 C 6.287438 9.404808 12.275962 6.059378 7.803108 30 C 6.763992 10.300021 13.462801 7.260766 8.772155 31 C 8.189152 11.689385 14.721558 8.484705 10.007289 32 H 2.771177 2.347681 6.058260 3.301317 4.101749 33 H 3.279896 3.887672 7.436092 2.584895 2.072613 34 H 3.390633 2.298054 6.352000 3.351414 2.058506 35 H 4.375472 4.965123 6.944583 2.514218 5.178660 36 H 4.786857 3.932792 5.450991 3.088249 5.164519 37 H 3.825530 4.624327 7.066266 3.836854 5.931793 38 H 5.200383 4.596738 6.392716 0.976322 2.441925 39 H 6.453556 4.490113 4.496863 2.319355 3.862087 40 H 6.927116 2.570883 2.606847 5.836095 5.194249 41 H 8.345641 5.192454 2.595332 4.753418 5.457016 42 H 5.849648 3.386148 6.079329 4.871500 2.131500 43 H 2.447903 6.803953 11.093734 6.175786 6.676120 44 H 8.004263 6.339000 7.069745 4.613560 3.127905 45 H 4.436944 8.684131 12.658760 7.045637 7.964517 46 H 4.894650 7.421930 10.131594 3.959424 5.995311 47 H 6.780631 10.840846 14.517539 8.505531 9.635984 48 H 7.110597 9.882559 12.395968 6.213091 8.106479 6 7 8 9 10 6 N 0.000000 7 N 5.076071 0.000000 8 N 6.944214 2.253803 0.000000 9 N 7.605097 10.653071 12.649970 0.000000 10 C 3.219772 2.971846 4.484036 10.357983 0.000000 11 C 2.491774 4.450183 5.925842 10.037606 1.560251 12 C 3.560726 2.423776 3.604929 10.390982 1.545683 13 C 4.661745 3.413567 4.376862 11.802345 1.533383 14 C 3.018275 5.374883 7.004337 10.083421 2.548245 15 C 1.296953 4.883742 6.482457 8.864026 2.551788 16 C 5.512577 4.289727 4.634814 12.902579 2.575382 17 C 5.488477 3.707322 4.706414 12.196289 2.545599 18 C 1.375811 5.972988 7.738621 6.862019 4.427774 19 C 6.842748 5.211848 5.178325 14.200108 3.864622 20 C 6.823630 4.730792 5.240685 13.550682 3.840645 21 C 6.036047 2.196824 1.321908 12.239177 3.590384 22 C 2.313000 6.458713 7.928446 7.772941 4.804339 23 C 7.386169 5.372002 5.440614 14.472752 4.330026 24 C 2.450739 6.681775 8.582062 5.392648 5.533330 25 C 6.385354 1.323068 1.352047 11.694408 4.115737 26 C 3.739550 7.862277 9.654443 4.830678 6.822993 27 C 2.824420 6.477705 8.557700 4.833366 5.586906 28 C 4.872929 8.715697 10.576073 3.508789 7.918812 29 C 4.208939 7.485331 9.581571 3.511291 6.877986 30 C 5.066115 8.551831 10.547390 2.591305 7.948097 31 C 6.461059 9.681113 11.682542 1.162248 9.264814 32 H 3.327529 4.963803 6.079078 10.931092 2.143289 33 H 2.940030 2.725274 4.166192 9.409557 2.157531 34 H 4.034921 3.299853 3.917332 11.068443 2.192960 35 H 2.782160 5.277332 7.149385 9.292587 2.821641 36 H 4.055081 5.497622 6.954253 11.043932 2.762717 37 H 3.255068 6.380693 7.965409 10.132169 3.498323 38 H 3.769584 1.929052 4.057152 9.677384 1.932008 39 H 5.258213 3.564518 4.956441 11.492171 2.703828 40 H 7.575514 6.043434 5.725250 15.040085 4.727885 41 H 7.566505 5.313056 5.835546 13.962482 4.710960 42 H 6.385498 3.225927 2.150441 12.848277 3.997239 43 H 3.356522 7.315583 8.669435 7.745191 5.823518 44 H 7.091473 2.102305 2.148093 11.855963 4.950861 45 H 4.102940 8.278264 9.914078 5.632488 7.118238 46 H 2.440837 5.731331 7.891507 5.654987 4.800033 47 H 5.840504 9.667106 11.452872 3.488471 8.900251 48 H 4.838904 7.619906 9.775684 3.493137 7.203178 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897934 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834282 4.483821 17 C 3.561998 3.640714 1.396149 3.620057 4.910190 18 C 3.670694 4.427399 5.898383 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852058 5.820564 20 C 4.736074 4.805314 2.440510 4.677369 6.162069 21 C 4.891705 2.531991 3.599007 6.106019 5.423361 22 C 3.911302 4.563765 6.183126 4.754475 2.436720 23 C 5.067114 5.086684 2.796763 5.183724 6.521458 24 C 4.933954 5.543740 7.031993 5.322567 3.580382 25 C 5.633456 3.472783 4.210958 6.556564 6.140364 26 C 6.164377 6.685241 8.328172 6.595626 4.727016 27 C 5.209637 5.785346 7.039577 5.365059 4.114400 28 C 7.353956 7.809104 9.428927 7.668579 5.973146 29 C 6.571073 7.051317 8.307920 6.635111 5.499453 30 C 7.534306 7.974326 9.425675 7.691144 6.301630 31 C 8.908447 9.295337 10.723857 8.996572 7.712264 32 H 1.094813 2.819716 2.626506 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140372 2.573188 34 H 2.759436 1.090117 2.832215 4.230136 3.107017 35 H 2.161937 4.171014 3.544634 1.090888 2.736748 36 H 2.170837 4.236391 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217834 2.404950 2.735701 3.771427 3.741288 39 H 3.746716 3.873320 2.128294 3.621144 4.934121 40 H 5.150161 5.083099 3.426089 5.633031 6.461770 41 H 5.619025 5.714858 3.426162 5.380452 7.020261 42 H 5.078954 2.872486 3.903520 6.380774 5.604759 43 H 4.946233 5.441170 7.184537 5.796169 3.496981 44 H 6.482103 4.455649 5.010269 7.272324 6.979274 45 H 6.352385 6.867381 8.598830 6.902591 4.858213 46 H 4.552321 5.179596 6.189218 4.603460 3.702331 47 H 8.295290 8.715209 10.415135 8.644097 6.871675 48 H 7.033791 7.480619 8.555443 6.964832 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631919 6.808525 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720240 4.288962 6.806540 4.478997 4.968655 22 C 6.648105 7.285494 1.372740 7.999747 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903830 7.786318 1.469629 9.254912 9.154907 25 C 4.861529 4.328655 7.237728 5.529117 5.053345 26 C 9.117612 9.145220 2.510049 10.482701 10.510233 27 C 8.097911 7.561345 2.478922 9.399751 8.933404 28 C 10.310563 10.136681 3.778513 11.668271 11.514815 29 C 9.417323 8.728034 3.758380 10.701999 10.089644 30 C 10.450981 9.955825 4.270742 11.773986 11.330047 31 C 11.795436 11.172363 5.699778 13.103933 12.536802 32 H 2.737323 3.840781 4.307101 3.963153 4.805917 33 H 4.134277 4.488499 3.602828 5.466095 5.744433 34 H 2.891718 4.130446 4.755214 4.170788 5.125244 35 H 4.566257 3.837892 4.079914 5.586703 4.992782 36 H 3.377553 2.988437 5.339512 4.157683 3.834876 37 H 4.549279 4.619440 4.296267 5.509137 5.565861 38 H 4.019693 2.911171 4.912672 5.076488 4.230153 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642456 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644299 4.777241 7.078271 4.330040 5.335746 43 H 7.566079 8.324840 2.218450 8.906864 9.576067 44 H 5.749564 4.879507 7.945238 6.311839 5.509618 45 H 9.243664 9.539402 2.743478 10.610958 10.878282 46 H 7.330824 6.597813 2.663345 8.588030 7.958782 47 H 11.244269 11.168494 4.655468 12.610658 12.545280 48 H 9.755251 8.808435 4.626447 10.985231 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029979 8.838846 0.000000 24 C 7.794503 2.538645 9.791053 0.000000 25 C 2.086570 7.652992 5.590030 7.924451 0.000000 26 C 8.852585 3.030026 11.093487 1.402127 9.055805 27 C 7.936009 3.772588 9.744816 1.401826 7.709411 28 C 9.883941 4.412453 12.195318 2.423649 9.872858 29 C 9.069288 4.954925 10.977510 2.423791 8.649421 30 C 9.987090 5.218167 12.148551 2.801346 9.692447 31 C 11.210874 6.623673 13.417954 4.230402 10.765265 32 H 4.929367 4.213960 4.829996 5.685375 6.023665 33 H 3.208288 3.810969 6.127738 4.619732 3.868347 34 H 2.646651 4.575538 5.115130 6.014845 4.133100 35 H 6.382250 4.856899 5.738634 4.878545 6.504968 36 H 6.127446 5.779512 4.325416 6.384908 6.556330 37 H 6.989412 4.637624 5.936482 5.353109 7.577074 38 H 3.679611 5.651652 5.129469 5.596194 3.147045 39 H 4.684182 7.266567 3.374083 7.406550 4.284264 40 H 4.983950 8.500541 2.161516 9.970618 6.271252 41 H 5.760240 9.423690 2.143443 9.829098 5.527628 42 H 1.081255 6.924620 5.119688 8.182834 3.146343 43 H 7.595591 1.080581 9.809714 2.947931 8.457566 44 H 3.131922 8.474916 6.178985 8.491029 1.081304 45 H 9.020288 2.734645 11.339593 2.163448 9.450569 46 H 7.315596 4.032621 8.835655 2.144818 6.981940 47 H 10.746580 5.075063 13.187780 3.407519 10.795510 48 H 9.384197 5.896529 11.128787 3.407726 8.735312 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429057 32 H 6.806537 6.133306 8.072624 7.511675 8.386585 33 H 5.709742 4.911542 6.804938 6.148328 6.998959 34 H 7.048152 6.464141 8.264010 7.770530 8.588486 35 H 6.211565 4.667539 7.149917 5.852183 7.001071 36 H 7.676299 6.349149 8.732424 7.586826 8.698709 37 H 6.506717 5.546918 7.603091 6.796122 7.734609 38 H 6.924801 5.236878 7.774013 6.310370 7.511381 39 H 8.794847 7.002201 9.678303 8.076357 9.363721 40 H 11.139574 10.224109 12.374192 11.553798 12.569794 41 H 11.209328 9.477715 12.141186 10.556069 11.849054 42 H 9.172697 8.486644 10.285235 9.676554 10.519736 43 H 2.924131 4.318467 4.259326 5.319254 5.300016 44 H 9.621271 8.125464 10.326206 8.943024 10.019269 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314858 3.267285 0.000000 34 H 9.949069 2.606440 1.780764 0.000000 35 H 8.242568 3.058884 4.237514 4.730084 0.000000 36 H 9.976736 2.501386 4.709213 4.529978 1.776824 37 H 9.043392 2.479272 4.850790 4.872645 1.774744 38 H 8.676846 4.031684 2.579980 3.457965 3.467099 39 H 10.511521 4.295907 4.523060 4.587537 3.519197 40 H 13.926511 4.492673 6.144100 4.649953 6.461717 41 H 12.992844 5.783568 6.598873 6.127107 5.550945 42 H 11.790280 4.886881 3.595785 2.547122 6.814295 43 H 6.634985 5.148145 4.651362 5.356387 5.914032 44 H 10.994443 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839936 5.913861 7.067248 6.678374 46 H 4.599323 5.561075 4.424001 5.957804 3.807819 47 H 2.672070 8.952577 7.694201 9.104374 8.170297 48 H 2.674057 8.040051 6.640303 8.296619 6.069029 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972028 4.807057 0.000000 39 H 3.126647 4.676652 2.427349 0.000000 40 H 4.968836 6.162083 6.053187 4.949699 0.000000 41 H 4.497189 6.266456 4.782465 2.502807 4.297323 42 H 6.391029 7.161949 4.508364 5.347410 4.613602 43 H 6.816735 5.600449 6.645079 8.327415 9.339351 44 H 7.239611 8.323977 3.672051 4.670917 7.088271 45 H 7.989393 6.720082 7.451809 9.301080 11.178752 46 H 5.514448 4.931982 4.326735 5.982569 9.464903 47 H 9.719786 8.518050 8.804417 10.736529 13.278702 48 H 7.830864 7.208527 6.397951 8.050646 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216488 0.000000 43 H 10.468839 7.588581 0.000000 44 H 5.794841 4.163030 9.281442 0.000000 45 H 11.648709 9.217458 2.264307 10.098724 0.000000 46 H 8.457024 7.930474 4.785620 7.373333 4.294283 47 H 13.193134 11.100755 4.711442 11.255790 2.455789 48 H 10.499116 10.081507 6.340756 8.909003 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757869 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982184597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3506 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3450 3145. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000264 -0.000001305 -0.000000699 2 9 0.000000194 -0.000001204 -0.000000141 3 9 -0.000000019 0.000000365 -0.000000161 4 8 -0.000000037 0.000000673 0.000000386 5 7 0.000000029 -0.000000259 0.000001163 6 7 -0.000000107 -0.000000119 -0.000000435 7 7 -0.000000285 0.000000124 0.000001744 8 7 -0.000000257 -0.000000695 0.000002456 9 7 -0.000000227 0.000001349 0.000000109 10 6 -0.000000087 0.000000062 -0.000000088 11 6 0.000000216 -0.000000382 -0.000000847 12 6 0.000000080 -0.000000781 0.000000605 13 6 0.000000049 0.000000047 0.000000143 14 6 0.000000008 0.000000599 -0.000001189 15 6 0.000000204 -0.000000305 -0.000001054 16 6 0.000000218 -0.000000372 -0.000000514 17 6 -0.000000134 0.000000757 0.000000078 18 6 0.000000308 -0.000000334 -0.000000650 19 6 -0.000000200 -0.000000448 -0.000000421 20 6 0.000000013 0.000000882 0.000000051 21 6 -0.000000316 -0.000000863 0.000001621 22 6 0.000000129 -0.000001189 -0.000000912 23 6 -0.000000009 0.000000208 0.000000192 24 6 -0.000000029 -0.000000063 -0.000000515 25 6 0.000000047 -0.000000142 0.000002086 26 6 -0.000000025 -0.000000363 -0.000000604 27 6 -0.000000032 0.000000585 -0.000000109 28 6 0.000000065 0.000000013 -0.000000536 29 6 -0.000000180 0.000001044 -0.000000147 30 6 -0.000000104 0.000000661 -0.000000088 31 6 0.000000114 0.000001157 -0.000000170 32 1 0.000000153 -0.000000680 -0.000000907 33 1 0.000000023 -0.000000689 0.000000594 34 1 0.000000098 -0.000001102 0.000000410 35 1 0.000000005 0.000000871 -0.000001085 36 1 0.000000073 0.000000612 -0.000001315 37 1 0.000000187 0.000000260 -0.000001847 38 1 -0.000000201 0.000000622 0.000000743 39 1 -0.000000200 0.000001210 0.000000234 40 1 0.000000175 -0.000000862 -0.000000345 41 1 -0.000000156 0.000001385 0.000000195 42 1 0.000000031 -0.000001478 0.000001485 43 1 0.000000247 -0.000001624 -0.000000849 44 1 -0.000000383 0.000000509 0.000002670 45 1 0.000000213 -0.000000957 -0.000000744 46 1 -0.000000083 0.000000935 -0.000000193 47 1 0.000000095 -0.000000303 -0.000000482 48 1 -0.000000166 0.000001590 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000733 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 0.000000053 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 2.09D-11 DEPred=-1.94D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.46303179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 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0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.812465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721185 2.571833 2 9 0 -3.563316 -1.081530 1.750242 3 9 0 -7.003125 -1.086639 -1.416510 4 8 0 -0.861105 0.263059 -1.266390 5 7 0 -2.108832 2.032591 0.713309 6 7 0 1.543392 -1.030768 0.240099 7 7 0 -1.804713 2.730461 -0.400473 8 7 0 -3.488051 3.731835 0.714540 9 7 0 8.626478 0.976496 -1.667327 10 6 0 -1.548774 -0.219137 -0.143067 11 6 0 -0.888379 -1.573917 0.260461 12 6 0 -1.411901 0.799751 1.011173 13 6 0 -3.027567 -0.455744 -0.472384 14 6 0 -0.801903 -2.522827 -0.936004 15 6 0 0.473216 -1.397012 0.874667 16 6 0 -3.961896 -0.872452 0.475489 17 6 0 -3.506009 -0.265209 -1.770083 18 6 0 2.642927 -0.977218 1.065333 19 6 0 -5.298922 -1.091115 0.190634 20 6 0 -4.839336 -0.472329 -2.107410 21 6 0 -3.115176 2.640371 1.360382 22 6 0 2.394478 -1.319010 2.371421 23 6 0 -5.715826 -0.882102 -1.115320 24 6 0 3.936060 -0.568143 0.499405 25 6 0 -2.661508 3.737626 -0.355425 26 6 0 5.118851 -0.609009 1.251265 27 6 0 3.995133 -0.122784 -0.828481 28 6 0 6.325106 -0.212456 0.699460 29 6 0 5.197017 0.275393 -1.390886 30 6 0 6.371561 0.233992 -0.628627 31 6 0 7.614853 0.643397 -1.202053 32 1 0 -1.536528 -2.017177 1.023376 33 1 0 -0.351248 1.024875 1.150495 34 1 0 -1.821726 0.405567 1.941237 35 1 0 -0.139613 -2.106714 -1.696437 36 1 0 -1.790420 -2.680062 -1.375173 37 1 0 -0.406688 -3.491369 -0.618887 38 1 0 -1.041932 1.220534 -1.327597 39 1 0 -2.795721 0.047167 -2.527370 40 1 0 -5.987949 -1.412779 0.962295 41 1 0 -5.199547 -0.321567 -3.118719 42 1 0 -3.531609 2.262123 2.283759 43 1 0 3.077081 -1.351330 3.208478 44 1 0 -2.680825 4.500121 -1.121876 45 1 0 5.103974 -0.961077 2.277631 46 1 0 3.079690 -0.093673 -1.408933 47 1 0 7.235635 -0.248638 1.288013 48 1 0 5.233760 0.620431 -2.418790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429956 0.000000 3 F 8.735260 4.675536 0.000000 4 O 4.608778 4.267309 6.290361 0.000000 5 N 5.067073 3.590056 6.182219 2.933815 0.000000 6 N 2.560281 5.325558 8.705770 3.118509 4.790285 7 N 5.927919 4.716941 6.528865 2.779979 1.349082 8 N 7.147224 4.924106 6.333625 4.780934 2.188533 9 N 9.349040 12.826002 15.767179 9.522814 11.046703 10 C 3.857062 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101158 6.359229 2.388827 3.834250 12 C 3.665019 2.951953 6.380744 2.403894 1.447180 13 C 5.008220 2.370380 4.134545 2.416750 2.905469 14 C 3.915717 4.113230 6.383470 2.806033 5.017981 15 C 1.748713 4.142433 7.825695 3.019995 4.295949 16 C 5.219833 1.351878 3.588121 3.733421 3.453936 17 C 6.246777 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244792 9.960815 4.387876 5.635786 19 C 6.524284 2.333409 2.342486 4.863221 4.495263 20 C 7.390009 4.108629 2.353020 4.132122 4.656901 21 C 5.947496 3.769001 6.059529 4.199093 1.341949 22 C 1.711967 5.994795 10.134957 5.131806 5.853406 23 C 7.483954 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620288 11.117794 5.178968 6.584094 25 C 7.067882 5.335856 6.576404 4.017950 2.086813 26 C 4.704571 8.709321 12.421250 6.546675 7.714068 27 C 4.969551 8.043579 11.056061 4.891185 6.654409 28 C 6.078418 9.982000 13.523434 7.465407 8.727642 29 C 6.287440 9.404858 12.275963 6.059414 7.803257 30 C 6.763994 10.300067 13.462803 7.260788 8.772275 31 C 8.189155 11.689435 14.721560 8.484732 10.007424 32 H 2.771182 2.347688 6.058270 3.301318 4.101742 33 H 3.279849 3.887675 7.436093 2.584888 2.072613 34 H 3.390597 2.298058 6.352011 3.351413 2.058505 35 H 4.375494 4.965112 6.944546 2.514223 5.178662 36 H 4.786873 3.932771 5.450963 3.088271 5.164517 37 H 3.825566 4.624327 7.066252 3.836859 5.931793 38 H 5.200345 4.596735 6.392713 0.976322 2.441928 39 H 6.453541 4.490114 4.496863 2.319358 3.862088 40 H 6.927130 2.570882 2.606849 5.836095 5.194239 41 H 8.345636 5.192454 2.595331 4.753419 5.457015 42 H 5.849617 3.386098 6.079278 4.871488 2.131499 43 H 2.447901 6.803978 11.093743 6.175759 6.676113 44 H 8.004219 6.338981 7.069724 4.613563 3.127904 45 H 4.436945 8.684156 12.658764 7.045620 7.964529 46 H 4.894651 7.421980 10.131595 3.959475 5.995472 47 H 6.780631 10.840881 14.517541 8.505528 9.636045 48 H 7.110598 9.882613 12.395968 6.213141 8.106658 6 7 8 9 10 6 N 0.000000 7 N 5.076119 0.000000 8 N 6.944270 2.253803 0.000000 9 N 7.605097 10.653219 12.650178 0.000000 10 C 3.219790 2.971850 4.484023 10.358024 0.000000 11 C 2.491773 4.450188 5.925832 10.037604 1.560251 12 C 3.560773 2.423776 3.604928 10.391086 1.545683 13 C 4.661754 3.413568 4.376831 11.802372 1.533382 14 C 3.018255 5.374892 7.004319 10.083376 2.548246 15 C 1.296953 4.883746 6.482464 8.864026 2.551787 16 C 5.512591 4.289724 4.634774 12.902614 2.575381 17 C 5.488475 3.707327 4.706382 12.196296 2.545598 18 C 1.375811 5.973020 7.738677 6.862020 4.427785 19 C 6.842758 5.211846 5.178279 14.200134 3.864622 20 C 6.823625 4.730796 5.240645 13.550680 3.840644 21 C 6.036104 2.196825 1.321908 12.239360 3.590371 22 C 2.313000 6.458701 7.928457 7.772945 4.804332 23 C 7.386170 5.372004 5.440568 14.472761 4.330026 24 C 2.450739 6.681844 8.582162 5.392649 5.533351 25 C 6.385406 1.323068 1.352047 11.694595 4.115732 26 C 3.739551 7.862318 9.654520 4.830679 6.823004 27 C 2.824418 6.477841 8.557865 4.833367 5.586948 28 C 4.872929 8.715766 10.576186 3.508789 7.918831 29 C 4.208936 7.485486 9.581765 3.511292 6.878031 30 C 5.066115 8.551951 10.547556 2.591305 7.948132 31 C 6.461059 9.681250 11.682734 1.162248 9.264852 32 H 3.327526 4.963803 6.079059 10.931087 2.143289 33 H 2.940093 2.725268 4.166200 9.409677 2.157531 34 H 4.034965 3.299853 3.917331 11.068544 2.192962 35 H 2.782145 5.277343 7.149371 9.292544 2.821638 36 H 4.055068 5.497636 6.954227 11.043891 2.762721 37 H 3.255031 6.380701 7.965394 10.132085 3.498323 38 H 3.769606 1.929061 4.057148 9.677454 1.932008 39 H 5.258206 3.564528 4.956418 11.492170 2.703830 40 H 7.575526 6.043430 5.725201 15.040114 4.727884 41 H 7.566495 5.313063 5.835508 13.962467 4.710959 42 H 6.385554 3.225927 2.150441 12.848462 3.997220 43 H 3.356522 7.315563 8.669443 7.745196 5.823509 44 H 7.091524 2.102306 2.148093 11.856161 4.950859 45 H 4.102943 8.278264 9.914109 5.632488 7.118238 46 H 2.440833 5.731503 7.891697 5.654987 4.800088 47 H 5.840504 9.667157 11.452969 3.488472 8.900265 48 H 4.838901 7.620101 9.775919 3.493138 7.203233 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529522 3.899118 3.072680 0.000000 15 C 1.504156 2.897941 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394661 3.834268 4.483829 17 C 3.561996 3.640716 1.396149 3.620044 4.910184 18 C 3.670694 4.427435 5.898391 4.273302 2.218158 19 C 4.437438 4.399725 2.449967 4.852040 5.820571 20 C 4.736071 4.805315 2.440510 4.677350 6.162064 21 C 4.891694 2.531991 3.598977 6.106001 5.423370 22 C 3.911301 4.563764 6.183125 4.754480 2.436720 23 C 5.067112 5.086686 2.796763 5.183703 6.521459 24 C 4.933952 5.543800 7.032006 5.322544 3.580381 25 C 5.633453 3.472783 4.210942 6.556560 6.140368 26 C 6.164378 6.685280 8.328180 6.595617 4.727017 27 C 5.209633 5.785449 7.039602 5.365009 4.114398 28 C 7.353956 7.809161 9.428940 7.668560 5.973147 29 C 6.571068 7.051428 8.307948 6.635058 5.499451 30 C 7.534304 7.974416 9.425696 7.691106 6.301629 31 C 8.908445 9.295435 10.723882 8.996530 7.712264 32 H 1.094813 2.819709 2.626513 2.152796 2.108504 33 H 2.798998 1.093196 3.462464 4.140382 2.573200 34 H 2.759438 1.090117 2.832221 4.230136 3.107027 35 H 2.161937 4.171020 3.544614 1.090888 2.736752 36 H 2.170837 4.236392 2.700584 1.093050 3.439774 37 H 2.163770 4.699070 4.013165 1.093083 2.718688 38 H 3.217835 2.404950 2.735698 3.771434 3.741281 39 H 3.746714 3.873323 2.128295 3.621136 4.934111 40 H 5.150160 5.083099 3.426089 5.633012 6.461779 41 H 5.619022 5.714860 3.426162 5.380434 7.020253 42 H 5.078936 2.872484 3.903483 6.380746 5.604768 43 H 4.946233 5.441163 7.184536 5.796176 3.496981 44 H 6.482103 4.455649 5.010256 7.272325 6.979279 45 H 6.352389 6.867391 8.598832 6.902601 4.858216 46 H 4.552316 5.179722 6.189250 4.603392 3.702328 47 H 8.295290 8.715254 10.415144 8.644085 6.871676 48 H 7.033785 7.480750 8.555477 6.964765 6.130229 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631936 6.808521 0.000000 19 C 1.384411 2.782277 7.990684 0.000000 20 C 2.757058 1.390845 8.142817 2.423864 0.000000 21 C 3.720202 4.288934 6.806596 4.478956 4.968623 22 C 6.648117 7.285486 1.372740 7.999760 8.550138 23 C 2.367919 2.385909 8.639042 1.386727 1.385781 24 C 7.903852 7.786317 1.469629 9.254929 9.154902 25 C 4.861507 4.328641 7.237771 5.529093 5.053327 26 C 9.117631 9.145215 2.510049 10.482716 10.510227 27 C 8.097941 7.561352 2.478921 9.399772 8.933403 28 C 10.310585 10.136678 3.778514 11.668288 11.514809 29 C 9.417356 8.728041 3.758380 10.702022 10.089642 30 C 10.451010 9.955828 4.270742 11.774007 11.330044 31 C 11.795468 11.172368 5.699779 13.103957 12.536800 32 H 2.737332 3.840789 4.307101 3.963162 4.805925 33 H 4.134279 4.488497 3.602875 5.466097 5.744432 34 H 2.891726 4.130454 4.755252 4.170798 5.125253 35 H 4.566236 3.837863 4.079909 5.586676 4.992746 36 H 3.377531 2.988430 5.339505 4.157654 3.834859 37 H 4.549273 4.619432 4.296243 5.509128 5.565849 38 H 4.019690 2.911169 4.912679 5.076486 4.230151 39 H 3.350049 1.084237 6.598164 3.866425 2.150024 40 H 2.152632 3.865596 8.642474 1.083369 3.409816 41 H 3.841040 2.165656 8.912944 3.399102 1.084079 42 H 3.644248 4.777205 7.078332 4.329985 5.335704 43 H 7.566092 8.324831 2.218450 8.906880 9.576062 44 H 5.749545 4.879495 7.945279 6.311817 5.509602 45 H 9.243677 9.539394 2.743480 10.610971 10.878275 46 H 7.330858 6.597825 2.663345 8.588052 7.958784 47 H 11.244289 11.168489 4.655468 12.610675 12.545273 48 H 9.755288 8.808447 4.626447 10.985257 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859678 0.000000 23 C 5.029941 8.838851 0.000000 24 C 7.794599 2.538646 9.791058 0.000000 25 C 2.086570 7.652990 5.590008 7.924536 0.000000 26 C 8.852659 3.030026 11.093490 1.402127 9.055864 27 C 7.936161 3.772589 9.744823 1.401826 7.709567 28 C 9.884046 4.412455 12.195323 2.423650 9.872950 29 C 9.069462 4.954927 10.977517 2.423792 8.649604 30 C 9.987241 5.218170 12.148558 2.801346 9.692596 31 C 11.211044 6.623676 13.417962 4.230403 10.765437 32 H 4.929347 4.213961 4.830005 5.685372 6.023656 33 H 3.208299 3.810967 6.127739 4.619808 3.868348 34 H 2.646650 4.575543 5.115140 6.014905 4.133099 35 H 6.382236 4.856908 5.738600 4.878527 6.504966 36 H 6.127418 5.779515 4.325390 6.384889 6.556325 37 H 6.989396 4.637630 5.936470 5.353063 7.577071 38 H 3.679608 5.651631 5.129467 5.596222 3.147046 39 H 4.684162 7.266551 3.374083 7.406541 4.284256 40 H 4.983907 8.500560 2.161516 9.970639 6.271226 41 H 5.760211 9.423680 2.143443 9.829086 5.527612 42 H 1.081255 6.924644 5.119638 8.182933 3.146343 43 H 7.595603 1.080581 9.809721 2.947933 8.457558 44 H 3.131922 8.474911 6.178965 8.491113 1.081304 45 H 9.020321 2.734645 11.339596 2.163449 9.450582 46 H 7.315769 4.032623 8.835663 2.144818 6.982126 47 H 10.746670 5.075064 13.187784 3.407519 10.795584 48 H 9.384404 5.896531 11.128795 3.407726 8.735539 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718732 2.451874 2.452961 1.429058 32 H 6.806536 6.133301 8.072622 7.511669 8.386581 33 H 5.709791 4.911670 6.805007 6.148462 6.999066 34 H 7.048193 6.464236 8.264068 7.770633 8.588573 35 H 6.211562 4.667488 7.149903 5.852129 7.001036 36 H 7.676292 6.349107 8.732407 7.586780 8.698676 37 H 6.506692 5.546830 7.603049 6.796027 7.734537 38 H 6.924811 5.236950 7.774038 6.310450 7.511438 39 H 8.794834 7.002201 9.678291 8.076357 9.363717 40 H 11.139594 10.224134 12.374215 11.553824 12.569820 41 H 11.209314 9.477703 12.141170 10.556056 11.849040 42 H 9.172780 8.486793 10.285347 9.676725 10.519889 43 H 2.924132 4.318471 4.259328 5.319259 5.300021 44 H 9.621328 8.125623 10.326298 8.943214 10.019423 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786673 0.000000 33 H 8.314973 3.267281 0.000000 34 H 9.949164 2.606433 1.780764 0.000000 35 H 8.242528 3.058884 4.237530 4.730088 0.000000 36 H 9.976699 2.501383 4.709222 4.529974 1.776824 37 H 9.043313 2.479276 4.850798 4.872646 1.774743 38 H 8.676911 4.031684 2.579974 3.457966 3.467103 39 H 10.511519 4.295915 4.523058 4.587545 3.519171 40 H 13.926540 4.492681 6.144101 4.649960 6.461690 41 H 12.992830 5.783576 6.598871 6.127116 5.550907 42 H 11.790453 4.886851 3.595798 2.547120 6.814274 43 H 6.634991 5.148146 4.651353 5.356388 5.914044 44 H 10.994623 6.956055 4.761085 5.185180 7.101982 45 H 4.581163 6.839939 5.913872 7.067262 6.678391 46 H 4.599323 5.561067 4.424156 5.957916 3.807743 47 H 2.672071 8.952576 7.694254 9.104421 8.170292 48 H 2.674057 8.040043 6.640458 8.296739 6.068958 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972046 4.807061 0.000000 39 H 3.126654 4.676647 2.427349 0.000000 40 H 4.968804 6.162073 6.053184 4.949699 0.000000 41 H 4.497176 6.266442 4.782463 2.502806 4.297324 42 H 6.390987 7.161923 4.508358 5.347384 4.613543 43 H 6.816740 5.600458 6.645053 8.327398 9.339373 44 H 7.239614 8.323978 3.672054 4.670912 7.088246 45 H 7.989403 6.720089 7.451796 9.301063 11.178770 46 H 5.514392 4.931871 4.326838 5.982575 9.464928 47 H 9.719776 8.518021 8.804431 10.736516 13.278724 48 H 7.830804 7.208412 6.398057 8.050652 11.895060 41 42 43 44 45 41 H 0.000000 42 H 6.216449 0.000000 43 H 10.468830 7.588605 0.000000 44 H 5.794828 4.163030 9.281429 0.000000 45 H 11.648696 9.217502 2.264303 10.098733 0.000000 46 H 8.457014 7.930638 4.785624 7.373526 4.294283 47 H 13.193118 11.100855 4.711443 11.255863 2.455787 48 H 10.499103 10.081707 6.340762 8.909244 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757885 0.0627439 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6970883118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2433 766. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 -0.000001422 -0.000001069 2 9 0.000000142 -0.000001118 -0.000000511 3 9 0.000000000 0.000000359 -0.000000074 4 8 -0.000000126 0.000000602 0.000000125 5 7 -0.000000142 -0.000000786 0.000001354 6 7 0.000000290 0.000000105 -0.000000637 7 7 -0.000000096 0.000000064 0.000001562 8 7 -0.000000098 -0.000000437 0.000002163 9 7 -0.000000011 0.000001485 -0.000000000 10 6 0.000000048 -0.000000075 0.000000091 11 6 -0.000000084 0.000000005 -0.000000630 12 6 -0.000000093 -0.000000481 0.000000552 13 6 -0.000000074 0.000000102 -0.000000168 14 6 0.000000182 0.000000300 -0.000001354 15 6 0.000000154 -0.000000710 -0.000000544 16 6 -0.000000126 -0.000000625 0.000000106 17 6 -0.000000051 0.000000728 0.000000162 18 6 -0.000000179 -0.000000571 -0.000000804 19 6 0.000000415 -0.000000374 0.000000002 20 6 -0.000000221 0.000000841 0.000000130 21 6 0.000000164 -0.000001042 0.000001757 22 6 0.000000386 -0.000001118 -0.000000716 23 6 -0.000000063 0.000000340 -0.000000417 24 6 0.000000147 -0.000000030 -0.000000438 25 6 -0.000000538 0.000000201 0.000002323 26 6 0.000000223 -0.000000447 -0.000000547 27 6 -0.000000050 0.000000776 -0.000000410 28 6 0.000000058 -0.000000068 -0.000000328 29 6 -0.000000038 0.000001039 -0.000000046 30 6 0.000000068 0.000000778 -0.000000389 31 6 -0.000000538 0.000000912 0.000000175 32 1 0.000000178 -0.000000596 -0.000001009 33 1 -0.000000021 -0.000000617 0.000000663 34 1 0.000000083 -0.000001240 0.000000364 35 1 0.000000031 0.000000940 -0.000001084 36 1 0.000000073 0.000000669 -0.000001263 37 1 0.000000123 0.000000368 -0.000001782 38 1 -0.000000112 0.000000646 0.000000812 39 1 -0.000000118 0.000001196 0.000000258 40 1 0.000000080 -0.000000881 -0.000000385 41 1 -0.000000189 0.000001389 0.000000165 42 1 -0.000000010 -0.000001407 0.000001467 43 1 0.000000279 -0.000001519 -0.000000848 44 1 -0.000000268 0.000000393 0.000002629 45 1 0.000000162 -0.000000941 -0.000000807 46 1 -0.000000051 0.000000932 -0.000000149 47 1 0.000000066 -0.000000288 -0.000000530 48 1 -0.000000210 0.000001623 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002629 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000067 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 3.77D-11 DEPred=-2.81D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.43693960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41269 0.58731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 0.00000 1.87353 A10 1.90501 -0.00000 0.00000 -0.00000 0.00000 1.90502 A11 1.93251 0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 0.00000 1.85584 A18 1.91900 -0.00000 -0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 0.00000 1.89318 A25 1.94493 -0.00000 -0.00000 0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 0.00000 -0.00000 2.14864 A28 2.10488 0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 -0.00000 0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 -0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 -0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 -0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 -0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 -0.00000 0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 -0.00000 0.00000 2.10813 A59 2.25253 0.00000 -0.00000 0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 -0.00000 0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 -0.00000 0.00000 2.10293 A75 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 -0.00000 0.00000 2.10077 A77 2.09070 0.00000 -0.00000 0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 -0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 -0.00000 0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 0.00000 2.09109 A82 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 -0.00000 0.00000 0.00000 -0.00457 D4 3.13260 -0.00000 -0.00000 0.00000 -0.00000 3.13259 D5 -2.79617 0.00000 0.00000 -0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 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D25 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D26 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00884 D27 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 -0.00000 -0.00000 0.00000 -0.00000 3.13883 D30 -0.90734 0.00000 0.00001 0.00000 0.00001 -0.90733 D31 1.25609 0.00000 0.00001 0.00000 0.00001 1.25610 D32 -2.97755 0.00000 0.00001 0.00000 0.00001 -2.97754 D33 -2.97795 0.00000 0.00001 0.00000 0.00001 -2.97794 D34 -0.81452 0.00000 0.00001 0.00000 0.00001 -0.81451 D35 1.23502 0.00000 0.00001 0.00000 0.00001 1.23503 D36 1.18913 0.00000 0.00001 0.00000 0.00001 1.18914 D37 -2.93062 0.00000 0.00001 0.00000 0.00001 -2.93061 D38 -0.88108 0.00000 0.00001 0.00000 0.00001 -0.88107 D39 1.17210 -0.00000 -0.00000 0.00000 -0.00000 1.17210 D40 -0.91221 0.00000 -0.00001 0.00000 -0.00001 -0.91222 D41 -3.01295 0.00000 -0.00000 0.00000 -0.00000 -3.01295 D42 -3.05993 -0.00000 -0.00000 0.00000 -0.00000 -3.05994 D43 1.13894 -0.00000 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-3.13917 0.00000 -0.00000 0.00000 -0.00000 -3.13917 D81 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13457 0.00000 0.00000 -0.00000 0.00000 -3.13456 D87 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D89 -3.03799 0.00000 0.00002 -0.00000 0.00001 -3.03798 D90 0.10437 0.00000 0.00002 -0.00000 0.00002 0.10438 D91 0.10923 0.00000 0.00002 -0.00000 0.00002 0.10925 D92 -3.03159 0.00000 0.00002 -0.00000 0.00002 -3.03157 D93 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D98 -0.00257 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D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.734914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721242 2.571822 2 9 0 -3.563306 -1.081515 1.750254 3 9 0 -7.003144 -1.086615 -1.416467 4 8 0 -0.861109 0.263021 -1.266414 5 7 0 -2.108797 2.032587 0.713278 6 7 0 1.543382 -1.030780 0.240097 7 7 0 -1.804682 2.730439 -0.400517 8 7 0 -3.487979 3.731861 0.714514 9 7 0 8.626449 0.976591 -1.667289 10 6 0 -1.548773 -0.219157 -0.143081 11 6 0 -0.888388 -1.573938 0.260456 12 6 0 -1.411880 0.799741 1.011149 13 6 0 -3.027571 -0.455752 -0.472383 14 6 0 -0.801918 -2.522857 -0.936003 15 6 0 0.473209 -1.397040 0.874661 16 6 0 -3.961896 -0.872444 0.475503 17 6 0 -3.506023 -0.265224 -1.770079 18 6 0 2.642918 -0.977240 1.065331 19 6 0 -5.298926 -1.091094 0.190661 20 6 0 -4.839355 -0.472333 -2.107392 21 6 0 -3.115115 2.640398 1.360362 22 6 0 2.394473 -1.319056 2.371414 23 6 0 -5.715840 -0.882088 -1.115291 24 6 0 3.936047 -0.568144 0.499409 25 6 0 -2.661455 3.737623 -0.355466 26 6 0 5.118842 -0.609034 1.251263 27 6 0 3.995113 -0.122739 -0.828461 28 6 0 6.325093 -0.212457 0.699466 29 6 0 5.196993 0.275462 -1.390858 30 6 0 6.371540 0.234039 -0.628605 31 6 0 7.614828 0.643470 -1.202022 32 1 0 -1.536540 -2.017189 1.023374 33 1 0 -0.351224 1.024852 1.150463 34 1 0 -1.821705 0.405570 1.941218 35 1 0 -0.139621 -2.106755 -1.696436 36 1 0 -1.790435 -2.680083 -1.375174 37 1 0 -0.406715 -3.491401 -0.618878 38 1 0 -1.041925 1.220498 -1.327629 39 1 0 -2.795738 0.047138 -2.527374 40 1 0 -5.987951 -1.412746 0.962330 41 1 0 -5.199573 -0.321576 -3.118699 42 1 0 -3.531540 2.262169 2.283751 43 1 0 3.077077 -1.351384 3.208470 44 1 0 -2.680769 4.500109 -1.121926 45 1 0 5.103971 -0.961139 2.277616 46 1 0 3.079667 -0.093610 -1.408908 47 1 0 7.235626 -0.248657 1.288014 48 1 0 5.233730 0.620537 -2.418749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608797 4.267310 6.290360 0.000000 5 N 5.067098 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790254 7 N 5.927946 4.716944 6.528863 2.779975 1.349082 8 N 7.147246 4.924127 6.333654 4.780939 2.188533 9 N 9.349039 12.825970 15.767178 9.522796 11.046616 10 C 3.857074 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665043 2.951954 6.380743 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905472 14 C 3.915704 4.113236 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020002 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246782 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244774 9.960813 4.387879 5.635760 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947517 3.769022 6.059552 4.199098 1.341949 22 C 1.711967 5.994781 10.134953 5.131820 5.853406 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620266 11.117792 5.178965 6.584048 25 C 7.067908 5.335867 6.576417 4.017951 2.086813 26 C 4.704571 8.709301 12.421248 6.546678 7.714036 27 C 4.969550 8.043551 11.056060 4.891166 6.654330 28 C 6.078417 9.981976 13.523433 7.465404 8.727595 29 C 6.287439 9.404828 12.275962 6.059392 7.803169 30 C 6.763993 10.300039 13.462802 7.260775 8.772203 31 C 8.189153 11.689405 14.721559 8.484715 10.007343 32 H 2.771179 2.347684 6.058263 3.301317 4.101746 33 H 3.279876 3.887674 7.436092 2.584892 2.072613 34 H 3.390618 2.298056 6.352005 3.351413 2.058505 35 H 4.375481 4.965119 6.944568 2.514220 5.178661 36 H 4.786864 3.932784 5.450980 3.088258 5.164518 37 H 3.825545 4.624327 7.066260 3.836856 5.931793 38 H 5.200368 4.596736 6.392714 0.976322 2.441927 39 H 6.453550 4.490113 4.496863 2.319357 3.862088 40 H 6.927121 2.570883 2.606847 5.836095 5.194245 41 H 8.345639 5.192454 2.595332 4.753418 5.457016 42 H 5.849634 3.386127 6.079309 4.871496 2.131499 43 H 2.447902 6.803963 11.093737 6.175775 6.676116 44 H 8.004245 6.338991 7.069735 4.613562 3.127905 45 H 4.436944 8.684140 12.658761 7.045629 7.964520 46 H 4.894650 7.421950 10.131594 3.959445 5.995377 47 H 6.780631 10.840860 14.517540 8.505529 9.636007 48 H 7.110598 9.882581 12.395968 6.213111 8.106552 6 7 8 9 10 6 N 0.000000 7 N 5.076090 0.000000 8 N 6.944236 2.253803 0.000000 9 N 7.605097 10.653131 12.650054 0.000000 10 C 3.219779 2.971847 4.484031 10.358000 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560745 2.423776 3.604928 10.391023 1.545683 13 C 4.661748 3.413567 4.376849 11.802356 1.533383 14 C 3.018267 5.374886 7.004330 10.083403 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289725 4.634797 12.902593 2.575382 17 C 5.488476 3.707324 4.706401 12.196292 2.545599 18 C 1.375811 5.973001 7.738643 6.862019 4.427778 19 C 6.842752 5.211847 5.178306 14.200118 3.864622 20 C 6.823628 4.730793 5.240669 13.550681 3.840644 21 C 6.036069 2.196824 1.321908 12.239251 3.590379 22 C 2.313000 6.458708 7.928450 7.772942 4.804336 23 C 7.386169 5.372002 5.440595 14.472756 4.330026 24 C 2.450739 6.681803 8.582102 5.392648 5.533339 25 C 6.385375 1.323068 1.352047 11.694484 4.115735 26 C 3.739551 7.862293 9.654473 4.830679 6.822997 27 C 2.824419 6.477761 8.557767 4.833366 5.586923 28 C 4.872929 8.715724 10.576117 3.508789 7.918819 29 C 4.208938 7.485395 9.581650 3.511291 6.878004 30 C 5.066115 8.551880 10.547457 2.591305 7.948111 31 C 6.461059 9.681169 11.682619 1.162248 9.264829 32 H 3.327528 4.963803 6.079070 10.931090 2.143289 33 H 2.940054 2.725272 4.166195 9.409605 2.157531 34 H 4.034938 3.299853 3.917332 11.068483 2.192961 35 H 2.782154 5.277337 7.149379 9.292570 2.821640 36 H 4.055076 5.497628 6.954242 11.043916 2.762719 37 H 3.255053 6.380697 7.965403 10.132135 3.498323 38 H 3.769593 1.929056 4.057151 9.677413 1.932008 39 H 5.258210 3.564522 4.956432 11.492171 2.703829 40 H 7.575519 6.043431 5.725229 15.040096 4.727884 41 H 7.566500 5.313059 5.835531 13.962476 4.710960 42 H 6.385520 3.225927 2.150441 12.848351 3.997231 43 H 3.356522 7.315575 8.669438 7.745193 5.823514 44 H 7.091494 2.102306 2.148093 11.856043 4.950860 45 H 4.102941 8.278263 9.914088 5.632488 7.118238 46 H 2.440836 5.731402 7.891586 5.654987 4.800056 47 H 5.840504 9.667126 11.452909 3.488472 8.900256 48 H 4.838903 7.619987 9.775780 3.493138 7.203200 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483824 17 C 3.561997 3.640715 1.396149 3.620052 4.910188 18 C 3.670694 4.427413 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852051 5.820567 20 C 4.736073 4.805315 2.440510 4.677361 6.162067 21 C 4.891701 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563764 6.183125 4.754478 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543764 7.031998 5.322558 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164377 6.685255 8.328175 6.595623 4.727017 27 C 5.209635 5.785388 7.039587 5.365038 4.114399 28 C 7.353956 7.809126 9.428932 7.668572 5.973146 29 C 6.571071 7.051362 8.307931 6.635089 5.499452 30 C 7.534306 7.974362 9.425683 7.691129 6.301630 31 C 8.908446 9.295376 10.723867 8.996555 7.712264 32 H 1.094813 2.819713 2.626509 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140376 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736749 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718690 38 H 3.217835 2.404950 2.735700 3.771430 3.741286 39 H 3.746715 3.873321 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461774 41 H 5.619024 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903505 6.380763 5.604762 43 H 4.946233 5.441167 7.184536 5.796172 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979276 45 H 6.352387 6.867383 8.598830 6.902596 4.858214 46 H 4.552319 5.179647 6.189232 4.603432 3.702329 47 H 8.295290 8.715225 10.415138 8.644093 6.871675 48 H 7.033789 7.480672 8.555457 6.964805 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384410 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288951 6.806562 4.478980 4.968643 22 C 6.648109 7.285490 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386728 1.385781 24 C 7.903839 7.786318 1.469629 9.254919 9.154905 25 C 4.861519 4.328649 7.237746 5.529106 5.053337 26 C 9.117619 9.145217 2.510049 10.482707 10.510230 27 C 8.097924 7.561348 2.478921 9.399759 8.933404 28 C 10.310571 10.136680 3.778513 11.668277 11.514812 29 C 9.417336 8.728037 3.758380 10.702008 10.089643 30 C 10.450993 9.955826 4.270742 11.773994 11.330046 31 C 11.795449 11.172365 5.699779 13.103943 12.536802 32 H 2.737326 3.840784 4.307101 3.963156 4.805920 33 H 4.134278 4.488498 3.602847 5.466096 5.744433 34 H 2.891722 4.130449 4.755229 4.170793 5.125248 35 H 4.566249 3.837880 4.079912 5.586692 4.992767 36 H 3.377544 2.988434 5.339509 4.157671 3.834869 37 H 4.549277 4.619437 4.296257 5.509134 5.565856 38 H 4.019691 2.911170 4.912675 5.076487 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777227 7.078294 4.330018 5.335730 43 H 7.566084 8.324836 2.218450 8.906870 9.576065 44 H 5.749555 4.879502 7.945255 6.311829 5.509611 45 H 9.243669 9.539398 2.743479 10.610962 10.878279 46 H 7.330838 6.597818 2.663345 8.588039 7.958783 47 H 11.244277 11.168492 4.655468 12.610665 12.545277 48 H 9.755266 8.808440 4.626447 10.985242 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029964 8.838848 0.000000 24 C 7.794541 2.538645 9.791055 0.000000 25 C 2.086570 7.652991 5.590021 7.924486 0.000000 26 C 8.852613 3.030026 11.093488 1.402127 9.055828 27 C 7.936071 3.772588 9.744819 1.401826 7.709475 28 C 9.883982 4.412454 12.195320 2.423649 9.872895 29 C 9.069359 4.954926 10.977513 2.423791 8.649496 30 C 9.987151 5.218168 12.148554 2.801346 9.692507 31 C 11.210942 6.623674 13.417957 4.230402 10.765335 32 H 4.929358 4.213960 4.830000 5.685374 6.023661 33 H 3.208293 3.810968 6.127738 4.619762 3.868348 34 H 2.646651 4.575539 5.115134 6.014868 4.133100 35 H 6.382244 4.856903 5.738620 4.878538 6.504968 36 H 6.127434 5.779513 4.325405 6.384900 6.556328 37 H 6.989405 4.637627 5.936477 5.353091 7.577072 38 H 3.679610 5.651644 5.129468 5.596206 3.147045 39 H 4.684175 7.266560 3.374083 7.406546 4.284261 40 H 4.983933 8.500548 2.161516 9.970626 6.271240 41 H 5.760229 9.423685 2.143443 9.829093 5.527621 42 H 1.081255 6.924629 5.119669 8.182872 3.146343 43 H 7.595595 1.080581 9.809717 2.947932 8.457563 44 H 3.131922 8.474914 6.178976 8.491064 1.081304 45 H 9.020299 2.734645 11.339593 2.163448 9.450573 46 H 7.315667 4.032622 8.835659 2.144818 6.982017 47 H 10.746614 5.075063 13.187781 3.407519 10.795539 48 H 9.384281 5.896530 11.128790 3.407726 8.735405 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511672 8.386584 33 H 5.709760 4.911593 6.804964 6.148382 6.999001 34 H 7.048167 6.464179 8.264032 7.770571 8.588520 35 H 6.211564 4.667518 7.149912 5.852161 7.001057 36 H 7.676297 6.349132 8.732418 7.586808 8.698696 37 H 6.506708 5.546882 7.603075 6.796083 7.734580 38 H 6.924805 5.236908 7.774023 6.310403 7.511404 39 H 8.794842 7.002201 9.678298 8.076357 9.363719 40 H 11.139582 10.224119 12.374201 11.553809 12.569804 41 H 11.209322 9.477710 12.141179 10.556064 11.849048 42 H 9.172728 8.486704 10.285278 9.676623 10.519796 43 H 2.924131 4.318468 4.259326 5.319256 5.300018 44 H 9.621294 8.125530 10.326243 8.943102 10.019332 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314903 3.267283 0.000000 34 H 9.949106 2.606437 1.780764 0.000000 35 H 8.242552 3.058884 4.237520 4.730086 0.000000 36 H 9.976721 2.501385 4.709217 4.529977 1.776824 37 H 9.043360 2.479274 4.850793 4.872645 1.774743 38 H 8.676872 4.031684 2.579978 3.457965 3.467101 39 H 10.511520 4.295910 4.523059 4.587541 3.519186 40 H 13.926523 4.492676 6.144100 4.649956 6.461706 41 H 12.992839 5.783571 6.598872 6.127112 5.550929 42 H 11.790348 4.886868 3.595790 2.547121 6.814287 43 H 6.634987 5.148145 4.651358 5.356387 5.914037 44 H 10.994516 6.956058 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913864 7.067251 6.678382 46 H 4.599323 5.561072 4.424065 5.957850 3.807787 47 H 2.672071 8.952576 7.694220 9.104391 8.170296 48 H 2.674057 8.040047 6.640365 8.296667 6.069000 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126649 4.676649 2.427349 0.000000 40 H 4.968823 6.162079 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508361 5.347400 4.613578 43 H 6.816737 5.600453 6.645069 8.327408 9.339359 44 H 7.239612 8.323978 3.672052 4.670915 7.088259 45 H 7.989398 6.720086 7.451803 9.301073 11.178759 46 H 5.514425 4.931936 4.326778 5.982572 9.464913 47 H 9.719783 8.518039 8.804422 10.736524 13.278710 48 H 7.830839 7.208480 6.397995 8.050648 11.895043 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468835 7.588589 0.000000 44 H 5.794836 4.163030 9.281437 0.000000 45 H 11.648703 9.217473 2.264305 10.098727 0.000000 46 H 8.457020 7.930541 4.785622 7.373413 4.294283 47 H 13.193128 11.100793 4.711442 11.255819 2.455788 48 H 10.499111 10.081588 6.340758 8.909103 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978138200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 363 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3554 3041. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000001347 -0.000000967 2 9 0.000000171 -0.000001169 -0.000000278 3 9 -0.000000021 0.000000361 -0.000000132 4 8 -0.000000085 0.000000612 0.000000245 5 7 -0.000000122 -0.000000472 0.000001321 6 7 0.000000036 -0.000000075 -0.000000688 7 7 -0.000000156 0.000000110 0.000001606 8 7 -0.000000218 -0.000000692 0.000002331 9 7 -0.000000178 0.000001367 0.000000079 10 6 -0.000000021 -0.000000025 0.000000038 11 6 0.000000103 -0.000000211 -0.000000782 12 6 0.000000027 -0.000000676 0.000000583 13 6 0.000000003 0.000000073 0.000000007 14 6 0.000000070 0.000000469 -0.000001255 15 6 0.000000025 -0.000000446 -0.000000684 16 6 0.000000077 -0.000000473 -0.000000272 17 6 -0.000000089 0.000000755 0.000000125 18 6 0.000000199 -0.000000440 -0.000000497 19 6 0.000000039 -0.000000421 -0.000000251 20 6 -0.000000096 0.000000863 0.000000071 21 6 -0.000000098 -0.000000879 0.000001654 22 6 0.000000153 -0.000001166 -0.000000765 23 6 -0.000000024 0.000000254 -0.000000031 24 6 0.000000069 -0.000000055 -0.000000483 25 6 -0.000000184 0.000000044 0.000002235 26 6 0.000000143 -0.000000383 -0.000000566 27 6 -0.000000036 0.000000676 -0.000000280 28 6 0.000000040 -0.000000008 -0.000000480 29 6 -0.000000049 0.000001047 -0.000000104 30 6 -0.000000038 0.000000692 -0.000000180 31 6 -0.000000120 0.000001092 -0.000000048 32 1 0.000000180 -0.000000651 -0.000000952 33 1 0.000000006 -0.000000649 0.000000624 34 1 0.000000091 -0.000001149 0.000000366 35 1 0.000000020 0.000000905 -0.000001090 36 1 0.000000069 0.000000634 -0.000001299 37 1 0.000000164 0.000000296 -0.000001822 38 1 -0.000000160 0.000000678 0.000000771 39 1 -0.000000157 0.000001210 0.000000231 40 1 0.000000146 -0.000000872 -0.000000364 41 1 -0.000000172 0.000001390 0.000000175 42 1 0.000000012 -0.000001443 0.000001461 43 1 0.000000246 -0.000001572 -0.000000893 44 1 -0.000000335 0.000000458 0.000002647 45 1 0.000000182 -0.000000946 -0.000000771 46 1 -0.000000115 0.000000931 -0.000000202 47 1 0.000000071 -0.000000293 -0.000000510 48 1 -0.000000190 0.000001596 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002647 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000021 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= -1.41D-11 DEPred=-3.73D-11 R= 3.77D-01 Trust test= 3.77D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.73364520D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 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3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000029 0.000004 NO Predicted change in Energy=-4.723609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721205 2.571829 2 9 0 -3.563312 -1.081526 1.750246 3 9 0 -7.003132 -1.086631 -1.416495 4 8 0 -0.861106 0.263047 -1.266398 5 7 0 -2.108821 2.032589 0.713299 6 7 0 1.543388 -1.030772 0.240098 7 7 0 -1.804703 2.730454 -0.400487 8 7 0 -3.488027 3.731843 0.714532 9 7 0 8.626469 0.976527 -1.667314 10 6 0 -1.548774 -0.219144 -0.143072 11 6 0 -0.888382 -1.573924 0.260459 12 6 0 -1.411894 0.799747 1.011165 13 6 0 -3.027569 -0.455746 -0.472384 14 6 0 -0.801908 -2.522837 -0.936005 15 6 0 0.473214 -1.397022 0.874664 16 6 0 -3.961895 -0.872450 0.475494 17 6 0 -3.506014 -0.265213 -1.770081 18 6 0 2.642924 -0.977225 1.065332 19 6 0 -5.298923 -1.091108 0.190643 20 6 0 -4.839343 -0.472329 -2.107403 21 6 0 -3.115156 2.640380 1.360376 22 6 0 2.394476 -1.319026 2.371418 23 6 0 -5.715831 -0.882097 -1.115310 24 6 0 3.936056 -0.568143 0.499406 25 6 0 -2.661490 3.737625 -0.355437 26 6 0 5.118847 -0.609014 1.251266 27 6 0 3.995127 -0.122773 -0.828476 28 6 0 6.325101 -0.212453 0.699463 29 6 0 5.197010 0.275412 -1.390878 30 6 0 6.371554 0.234007 -0.628620 31 6 0 7.614845 0.643421 -1.202042 32 1 0 -1.536532 -2.017181 1.023375 33 1 0 -0.351240 1.024867 1.150484 34 1 0 -1.821719 0.405567 1.941231 35 1 0 -0.139615 -2.106727 -1.696437 36 1 0 -1.790425 -2.680068 -1.375175 37 1 0 -0.406697 -3.491380 -0.618885 38 1 0 -1.041930 1.220523 -1.327608 39 1 0 -2.795728 0.047159 -2.527371 40 1 0 -5.987949 -1.412769 0.962306 41 1 0 -5.199557 -0.321568 -3.118711 42 1 0 -3.531585 2.262137 2.283757 43 1 0 3.077079 -1.351349 3.208475 44 1 0 -2.680806 4.500117 -1.121891 45 1 0 5.103972 -0.961091 2.277628 46 1 0 3.079684 -0.093658 -1.408927 47 1 0 7.235631 -0.248638 1.288016 48 1 0 5.233752 0.620460 -2.418779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608785 4.267309 6.290361 0.000000 5 N 5.067082 3.590058 6.182219 2.933815 0.000000 6 N 2.560281 5.325552 8.705770 3.118508 4.790275 7 N 5.927929 4.716943 6.528864 2.779977 1.349082 8 N 7.147232 4.924114 6.333634 4.780936 2.188533 9 N 9.349040 12.825991 15.767179 9.522808 11.046675 10 C 3.857066 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388827 3.834250 12 C 3.665027 2.951953 6.380744 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905470 14 C 3.915713 4.113231 6.383474 2.806031 5.017981 15 C 1.748712 4.142429 7.825695 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453938 17 C 6.246779 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244786 9.960815 4.387878 5.635778 19 C 6.524281 2.333409 2.342486 4.863221 4.495265 20 C 7.390009 4.108629 2.353020 4.132122 4.656901 21 C 5.947503 3.769009 6.059536 4.199094 1.341949 22 C 1.711967 5.994789 10.134956 5.131811 5.853406 23 C 7.483953 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620280 11.117793 5.178968 6.584078 25 C 7.067891 5.335860 6.576408 4.017951 2.086813 26 C 4.704571 8.709313 12.421250 6.546676 7.714056 27 C 4.969551 8.043570 11.056062 4.891180 6.654385 28 C 6.078418 9.981991 13.523434 7.465406 8.727625 29 C 6.287439 9.404848 12.275963 6.059408 7.803229 30 C 6.763994 10.300057 13.462803 7.260784 8.772251 31 C 8.189154 11.689424 14.721560 8.484726 10.007397 32 H 2.771181 2.347685 6.058267 3.301318 4.101744 33 H 3.279858 3.887675 7.436093 2.584890 2.072613 34 H 3.390604 2.298058 6.352009 3.351413 2.058505 35 H 4.375489 4.965114 6.944554 2.514222 5.178662 36 H 4.786870 3.932775 5.450969 3.088267 5.164517 37 H 3.825559 4.624326 7.066254 3.836858 5.931793 38 H 5.200353 4.596736 6.392714 0.976322 2.441927 39 H 6.453544 4.490114 4.496863 2.319358 3.862087 40 H 6.927126 2.570883 2.606848 5.836095 5.194241 41 H 8.345637 5.192454 2.595331 4.753419 5.457015 42 H 5.849623 3.386108 6.079288 4.871491 2.131499 43 H 2.447901 6.803971 11.093740 6.175765 6.676114 44 H 8.004228 6.338985 7.069727 4.613562 3.127904 45 H 4.436945 8.684149 12.658762 7.045622 7.964523 46 H 4.894651 7.421971 10.131596 3.959467 5.995444 47 H 6.780631 10.840873 14.517540 8.505528 9.636030 48 H 7.110598 9.882603 12.395969 6.213133 8.106626 6 7 8 9 10 6 N 0.000000 7 N 5.076109 0.000000 8 N 6.944259 2.253803 0.000000 9 N 7.605097 10.653190 12.650137 0.000000 10 C 3.219787 2.971849 4.484025 10.358016 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560764 2.423776 3.604928 10.391065 1.545683 13 C 4.661752 3.413567 4.376836 11.802367 1.533382 14 C 3.018259 5.374890 7.004322 10.083384 2.548245 15 C 1.296953 4.883745 6.482463 8.864026 2.551787 16 C 5.512588 4.289725 4.634782 12.902607 2.575381 17 C 5.488476 3.707326 4.706387 12.196295 2.545599 18 C 1.375811 5.973014 7.738666 6.862019 4.427783 19 C 6.842756 5.211846 5.178288 14.200128 3.864622 20 C 6.823627 4.730795 5.240652 13.550681 3.840644 21 C 6.036092 2.196825 1.321908 12.239324 3.590373 22 C 2.313000 6.458704 7.928455 7.772944 4.804334 23 C 7.386170 5.372003 5.440576 14.472759 4.330026 24 C 2.450739 6.681831 8.582142 5.392649 5.533347 25 C 6.385396 1.323068 1.352047 11.694559 4.115733 26 C 3.739552 7.862308 9.654502 4.830679 6.823001 27 C 2.824418 6.477817 8.557835 4.833367 5.586941 28 C 4.872929 8.715750 10.576161 3.508789 7.918827 29 C 4.208937 7.485458 9.581729 3.511291 6.878023 30 C 5.066115 8.551928 10.547524 2.591305 7.948125 31 C 6.461059 9.681224 11.682696 1.162248 9.264845 32 H 3.327527 4.963802 6.079062 10.931088 2.143289 33 H 2.940080 2.725269 4.166198 9.409653 2.157531 34 H 4.034956 3.299853 3.917331 11.068523 2.192961 35 H 2.782148 5.277341 7.149374 9.292553 2.821639 36 H 4.055070 5.497633 6.954231 11.043899 2.762720 37 H 3.255038 6.380700 7.965396 10.132101 3.498323 38 H 3.769602 1.929059 4.057149 9.677441 1.932008 39 H 5.258208 3.564525 4.956421 11.492171 2.703829 40 H 7.575523 6.043431 5.725211 15.040108 4.727884 41 H 7.566497 5.313061 5.835515 13.962471 4.710959 42 H 6.385543 3.225927 2.150441 12.848426 3.997223 43 H 3.356522 7.315567 8.669441 7.745196 5.823510 44 H 7.091514 2.102306 2.148093 11.856123 4.950859 45 H 4.102943 8.278260 9.914098 5.632488 7.118237 46 H 2.440834 5.731474 7.891664 5.654987 4.800079 47 H 5.840504 9.667144 11.452946 3.488472 8.900261 48 H 4.838902 7.620067 9.775877 3.493138 7.203223 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897940 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834270 4.483827 17 C 3.561996 3.640715 1.396149 3.620047 4.910186 18 C 3.670694 4.427428 5.898389 4.273304 2.218158 19 C 4.437438 4.399725 2.449967 4.852044 5.820569 20 C 4.736072 4.805315 2.440510 4.677354 6.162065 21 C 4.891696 2.531991 3.598983 6.106004 5.423368 22 C 3.911302 4.563764 6.183125 4.754480 2.436720 23 C 5.067113 5.086685 2.796763 5.183708 6.521459 24 C 4.933953 5.543788 7.032003 5.322549 3.580382 25 C 5.633453 3.472783 4.210945 6.556561 6.140368 26 C 6.164378 6.685270 8.328178 6.595621 4.727018 27 C 5.209634 5.785430 7.039598 5.365018 4.114398 28 C 7.353956 7.809149 9.428937 7.668565 5.973147 29 C 6.571069 7.051407 8.307943 6.635067 5.499451 30 C 7.534305 7.974398 9.425692 7.691114 6.301630 31 C 8.908446 9.295416 10.723877 8.996538 7.712264 32 H 1.094813 2.819711 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140380 2.573198 34 H 2.759438 1.090117 2.832220 4.230136 3.107025 35 H 2.161937 4.171019 3.544619 1.090888 2.736751 36 H 2.170837 4.236392 2.700586 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771433 3.741283 39 H 3.746715 3.873322 2.128294 3.621138 4.934114 40 H 5.150160 5.083099 3.426089 5.633016 6.461777 41 H 5.619023 5.714859 3.426162 5.380438 7.020255 42 H 5.078939 2.872484 3.903490 6.380751 5.604766 43 H 4.946233 5.441164 7.184536 5.796175 3.496981 44 H 6.482103 4.455649 5.010258 7.272324 6.979278 45 H 6.352389 6.867386 8.598831 6.902601 4.858216 46 H 4.552316 5.179700 6.189245 4.603403 3.702328 47 H 8.295291 8.715242 10.415141 8.644089 6.871676 48 H 7.033786 7.480726 8.555471 6.964776 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631932 6.808522 0.000000 19 C 1.384411 2.782277 7.990681 0.000000 20 C 2.757058 1.390845 8.142818 2.423865 0.000000 21 C 3.720209 4.288939 6.806585 4.478964 4.968629 22 C 6.648114 7.285487 1.372740 7.999757 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903848 7.786318 1.469629 9.254926 9.154904 25 C 4.861512 4.328643 7.237763 5.529098 5.053330 26 C 9.117626 9.145216 2.510049 10.482713 10.510228 27 C 8.097936 7.561352 2.478921 9.399768 8.933405 28 C 10.310580 10.136679 3.778514 11.668284 11.514810 29 C 9.417350 8.728041 3.758380 10.702018 10.089644 30 C 10.451004 9.955828 4.270742 11.774003 11.330045 31 C 11.795462 11.172368 5.699779 13.103952 12.536801 32 H 2.737329 3.840788 4.307101 3.963160 4.805923 33 H 4.134279 4.488498 3.602866 5.466097 5.744432 34 H 2.891724 4.130452 4.755244 4.170796 5.125251 35 H 4.566241 3.837870 4.079910 5.586681 4.992754 36 H 3.377535 2.988432 5.339506 4.157660 3.834863 37 H 4.549274 4.619434 4.296248 5.509129 5.565852 38 H 4.019690 2.911169 4.912678 5.076486 4.230151 39 H 3.350049 1.084237 6.598167 3.866425 2.150025 40 H 2.152632 3.865596 8.642470 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644259 4.777212 7.078319 4.329996 5.335712 43 H 7.566088 8.324832 2.218450 8.906876 9.576063 44 H 5.749549 4.879497 7.945271 6.311821 5.509604 45 H 9.243673 9.539395 2.743479 10.610967 10.878277 46 H 7.330853 6.597824 2.663345 8.588049 7.958785 47 H 11.244285 11.168490 4.655468 12.610671 12.545275 48 H 9.755281 8.808446 4.626447 10.985252 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029948 8.838850 0.000000 24 C 7.794579 2.538646 9.791057 0.000000 25 C 2.086570 7.652990 5.590012 7.924520 0.000000 26 C 8.852642 3.030026 11.093490 1.402127 9.055850 27 C 7.936133 3.772589 9.744823 1.401826 7.709539 28 C 9.884023 4.412454 12.195322 2.423650 9.872930 29 C 9.069430 4.954927 10.977516 2.423792 8.649571 30 C 9.987211 5.218169 12.148557 2.801346 9.692567 31 C 11.211010 6.623675 13.417960 4.230403 10.765403 32 H 4.929350 4.213961 4.830003 5.685373 6.023657 33 H 3.208296 3.810967 6.127738 4.619793 3.868348 34 H 2.646650 4.575541 5.115138 6.014893 4.133099 35 H 6.382239 4.856906 5.738607 4.878531 6.504967 36 H 6.127423 5.779515 4.325395 6.384893 6.556326 37 H 6.989399 4.637629 5.936472 5.353073 7.577071 38 H 3.679608 5.651636 5.129467 5.596217 3.147046 39 H 4.684166 7.266555 3.374083 7.406543 4.284257 40 H 4.983916 8.500555 2.161516 9.970634 6.271231 41 H 5.760216 9.423682 2.143443 9.829089 5.527614 42 H 1.081255 6.924639 5.119648 8.182913 3.146343 43 H 7.595600 1.080581 9.809719 2.947932 8.457559 44 H 3.131922 8.474912 6.178968 8.491097 1.081304 45 H 9.020310 2.734645 11.339595 2.163449 9.450575 46 H 7.315739 4.032623 8.835663 2.144818 6.982095 47 H 10.746648 5.075064 13.187783 3.407519 10.795566 48 H 9.384367 5.896531 11.128795 3.407726 8.735499 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511670 8.386582 33 H 5.709779 4.911646 6.804991 6.148437 6.999045 34 H 7.048183 6.464218 8.264055 7.770614 8.588555 35 H 6.211564 4.667497 7.149907 5.852138 7.001043 36 H 7.676295 6.349115 8.732412 7.586788 8.698683 37 H 6.506700 5.546846 7.603059 6.796045 7.734552 38 H 6.924808 5.236938 7.774032 6.310436 7.511427 39 H 8.794837 7.002202 9.678294 8.076359 9.363719 40 H 11.139589 10.224129 12.374209 11.553819 12.569815 41 H 11.209317 9.477706 12.141174 10.556060 11.849043 42 H 9.172760 8.486766 10.285322 9.676693 10.519858 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621314 8.125595 10.326278 8.943180 10.019393 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314950 3.267282 0.000000 34 H 9.949145 2.606434 1.780764 0.000000 35 H 8.242536 3.058884 4.237527 4.730087 0.000000 36 H 9.976706 2.501384 4.709220 4.529975 1.776824 37 H 9.043328 2.479275 4.850797 4.872645 1.774743 38 H 8.676898 4.031684 2.579975 3.457966 3.467102 39 H 10.511520 4.295913 4.523058 4.587543 3.519178 40 H 13.926534 4.492678 6.144101 4.649959 6.461695 41 H 12.992834 5.783574 6.598871 6.127114 5.550916 42 H 11.790418 4.886857 3.595795 2.547120 6.814278 43 H 6.634990 5.148146 4.651354 5.356387 5.914041 44 H 10.994588 6.956055 4.761085 5.185180 7.101982 45 H 4.581163 6.839939 5.913866 7.067256 6.678389 46 H 4.599323 5.561069 4.424129 5.957896 3.807755 47 H 2.672071 8.952576 7.694241 9.104409 8.170294 48 H 2.674057 8.040044 6.640430 8.296717 6.068970 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972042 4.807060 0.000000 39 H 3.126653 4.676648 2.427349 0.000000 40 H 4.968810 6.162074 6.053185 4.949699 0.000000 41 H 4.497180 6.266446 4.782464 2.502806 4.297324 42 H 6.390995 7.161928 4.508359 5.347389 4.613555 43 H 6.816740 5.600457 6.645059 8.327402 9.339368 44 H 7.239613 8.323978 3.672054 4.670912 7.088251 45 H 7.989403 6.720091 7.451796 9.301067 11.178766 46 H 5.514401 4.931889 4.326821 5.982576 9.464924 47 H 9.719780 8.518029 8.804427 10.736519 13.278719 48 H 7.830814 7.208433 6.398039 8.050652 11.895055 41 42 43 44 45 41 H 0.000000 42 H 6.216456 0.000000 43 H 10.468832 7.588599 0.000000 44 H 5.794829 4.163030 9.281431 0.000000 45 H 11.648699 9.217488 2.264304 10.098727 0.000000 46 H 8.457017 7.930610 4.785624 7.373493 4.294284 47 H 13.193122 11.100831 4.711442 11.255846 2.455788 48 H 10.499107 10.081670 6.340761 8.909202 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757882 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6973129357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3522. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2443 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3522. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3101 1657. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000172 -0.000001376 -0.000001004 2 9 0.000000146 -0.000001139 -0.000000424 3 9 0.000000004 0.000000366 -0.000000086 4 8 -0.000000128 0.000000616 0.000000165 5 7 -0.000000047 -0.000000710 0.000001255 6 7 0.000000169 0.000000036 -0.000000615 7 7 -0.000000178 0.000000165 0.000001620 8 7 -0.000000059 -0.000000403 0.000002190 9 7 -0.000000146 0.000001423 0.000000065 10 6 0.000000092 -0.000000049 0.000000081 11 6 0.000000064 -0.000000095 -0.000000680 12 6 -0.000000036 -0.000000556 0.000000559 13 6 0.000000001 0.000000102 -0.000000122 14 6 0.000000146 0.000000384 -0.000001328 15 6 0.000000165 -0.000000575 -0.000000618 16 6 -0.000000028 -0.000000577 0.000000071 17 6 -0.000000129 0.000000744 0.000000066 18 6 -0.000000020 -0.000000473 -0.000000723 19 6 0.000000192 -0.000000392 -0.000000136 20 6 -0.000000158 0.000000842 0.000000126 21 6 0.000000001 -0.000000975 0.000001718 22 6 0.000000298 -0.000001159 -0.000000806 23 6 -0.000000043 0.000000319 -0.000000304 24 6 0.000000084 -0.000000052 -0.000000469 25 6 -0.000000430 0.000000014 0.000002267 26 6 0.000000073 -0.000000441 -0.000000577 27 6 -0.000000103 0.000000693 -0.000000262 28 6 0.000000025 -0.000000121 -0.000000186 29 6 -0.000000265 0.000001049 -0.000000170 30 6 -0.000000111 0.000000711 -0.000000232 31 6 0.000000073 0.000001123 -0.000000123 32 1 0.000000162 -0.000000636 -0.000000967 33 1 -0.000000012 -0.000000641 0.000000647 34 1 0.000000076 -0.000001212 0.000000375 35 1 0.000000015 0.000000918 -0.000001075 36 1 0.000000056 0.000000648 -0.000001290 37 1 0.000000141 0.000000329 -0.000001800 38 1 -0.000000127 0.000000650 0.000000800 39 1 -0.000000126 0.000001192 0.000000256 40 1 0.000000102 -0.000000875 -0.000000363 41 1 -0.000000170 0.000001383 0.000000192 42 1 -0.000000024 -0.000001449 0.000001535 43 1 0.000000280 -0.000001555 -0.000000852 44 1 -0.000000299 0.000000409 0.000002653 45 1 0.000000182 -0.000000962 -0.000000798 46 1 -0.000000050 0.000000945 -0.000000158 47 1 0.000000136 -0.000000291 -0.000000518 48 1 -0.000000171 0.000001649 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002653 RMS 0.000000731 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 0.000000053 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= -4.55D-12 DEPred=-4.72D-12 R= 9.63D-01 Trust test= 9.63D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-6.80866612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30458 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94466 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 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2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 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D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13455 D87 3.13830 -0.00000 0.00000 -0.00001 -0.00001 3.13829 D88 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03799 0.00000 0.00000 0.00005 0.00005 -3.03794 D90 0.10437 0.00000 0.00000 0.00005 0.00005 0.10442 D91 0.10924 0.00000 0.00000 0.00006 0.00006 0.10929 D92 -3.03159 0.00000 0.00000 0.00006 0.00006 -3.03153 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13594 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00001 -0.00001 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000498 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-5.097395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742527 -1.721323 2.571806 2 9 0 -3.563292 -1.081490 1.750272 3 9 0 -7.003172 -1.086578 -1.416402 4 8 0 -0.861114 0.262962 -1.266452 5 7 0 -2.108745 2.032583 0.713229 6 7 0 1.543368 -1.030798 0.240097 7 7 0 -1.804635 2.730406 -0.400586 8 7 0 -3.487873 3.731900 0.714468 9 7 0 8.626405 0.976733 -1.667232 10 6 0 -1.548770 -0.219186 -0.143100 11 6 0 -0.888400 -1.573970 0.260452 12 6 0 -1.411849 0.799727 1.011111 13 6 0 -3.027577 -0.455766 -0.472380 14 6 0 -0.801939 -2.522903 -0.935998 15 6 0 0.473199 -1.397081 0.874656 16 6 0 -3.961895 -0.872430 0.475525 17 6 0 -3.506042 -0.265249 -1.770073 18 6 0 2.642905 -0.977272 1.065329 19 6 0 -5.298932 -1.091063 0.190703 20 6 0 -4.839382 -0.472341 -2.107366 21 6 0 -3.115027 2.640437 1.360327 22 6 0 2.394466 -1.319122 2.371404 23 6 0 -5.715861 -0.882068 -1.115247 24 6 0 3.936029 -0.568145 0.499417 25 6 0 -2.661376 3.737616 -0.355533 26 6 0 5.118832 -0.609086 1.251255 27 6 0 3.995080 -0.122655 -0.828426 28 6 0 6.325077 -0.212472 0.699471 29 6 0 5.196953 0.275582 -1.390810 30 6 0 6.371509 0.234110 -0.628572 31 6 0 7.614790 0.643580 -1.201976 32 1 0 -1.536557 -2.017206 1.023374 33 1 0 -0.351187 1.024821 1.150415 34 1 0 -1.821675 0.405576 1.941189 35 1 0 -0.139633 -2.106819 -1.696432 36 1 0 -1.790458 -2.680118 -1.375171 37 1 0 -0.406754 -3.491450 -0.618860 38 1 0 -1.041914 1.220442 -1.327677 39 1 0 -2.795761 0.047091 -2.527381 40 1 0 -5.987953 -1.412692 0.962384 41 1 0 -5.199611 -0.321593 -3.118670 42 1 0 -3.531440 2.262240 2.283734 43 1 0 3.077073 -1.351461 3.208458 44 1 0 -2.680685 4.500088 -1.122007 45 1 0 5.103972 -0.961261 2.277584 46 1 0 3.079627 -0.093489 -1.408860 47 1 0 7.235617 -0.248711 1.288005 48 1 0 5.233679 0.620723 -2.418679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429941 0.000000 3 F 8.735248 4.675535 0.000000 4 O 4.608826 4.267310 6.290359 0.000000 5 N 5.067136 3.590071 6.182225 2.933815 0.000000 6 N 2.560281 5.325520 8.705770 3.118499 4.790207 7 N 5.927987 4.716949 6.528862 2.779970 1.349082 8 N 7.147282 4.924155 6.333693 4.780945 2.188533 9 N 9.349037 12.825924 15.767176 9.522769 11.046486 10 C 3.857094 2.895984 5.667819 1.402589 2.473324 11 C 2.832665 3.101153 6.359232 2.388828 3.834250 12 C 3.665078 2.951955 6.380741 2.403897 1.447180 13 C 5.008231 2.370381 4.134545 2.416750 2.905477 14 C 3.915686 4.113245 6.383502 2.806020 5.017982 15 C 1.748711 4.142410 7.825693 3.020013 4.295938 16 C 5.219828 1.351877 3.588121 3.733422 3.453949 17 C 6.246791 3.614188 3.609651 2.743772 3.660499 18 C 2.536636 6.244749 9.960810 4.387885 5.635723 19 C 6.524270 2.333408 2.342486 4.863220 4.495274 20 C 7.390014 4.108630 2.353020 4.132121 4.656906 21 C 5.947550 3.769050 6.059583 4.199104 1.341949 22 C 1.711967 5.994761 10.134948 5.131841 5.853408 23 C 7.483948 3.589502 1.337793 4.990243 4.984957 24 C 3.977822 7.620234 11.117790 5.178959 6.583980 25 C 7.067948 5.335883 6.576434 4.017952 2.086814 26 C 4.704570 8.709274 12.421247 6.546684 7.713997 27 C 4.969549 8.043508 11.056057 4.891133 6.654203 28 C 6.078416 9.981945 13.523432 7.465402 8.727532 29 C 6.287437 9.404782 12.275960 6.059357 7.803028 30 C 6.763991 10.299998 13.462800 7.260754 8.772094 31 C 8.189151 11.689360 14.721557 8.484691 10.007221 32 H 2.771175 2.347680 6.058255 3.301316 4.101753 33 H 3.279919 3.887671 7.436091 2.584898 2.072613 34 H 3.390650 2.298052 6.351997 3.351414 2.058506 35 H 4.375462 4.965129 6.944600 2.514216 5.178659 36 H 4.786849 3.932804 5.451005 3.088239 5.164520 37 H 3.825513 4.624330 7.066273 3.836852 5.931793 38 H 5.200401 4.596739 6.392716 0.976322 2.441924 39 H 6.453563 4.490113 4.496864 2.319354 3.862088 40 H 6.927109 2.570884 2.606846 5.836095 5.194252 41 H 8.345644 5.192455 2.595332 4.753417 5.457018 42 H 5.849662 3.386166 6.079351 4.871505 2.131500 43 H 2.447903 6.803942 11.093729 6.175799 6.676123 44 H 8.004285 6.339005 7.069752 4.613560 3.127905 45 H 4.436943 8.684122 12.658758 7.045648 7.964521 46 H 4.894649 7.421902 10.131590 3.959391 5.995219 47 H 6.780630 10.840832 14.517539 8.505534 9.635962 48 H 7.110596 9.882529 12.395965 6.213061 8.106379 6 7 8 9 10 6 N 0.000000 7 N 5.076047 0.000000 8 N 6.944185 2.253803 0.000000 9 N 7.605098 10.652998 12.649869 0.000000 10 C 3.219762 2.971844 4.484042 10.357963 0.000000 11 C 2.491775 4.450181 5.925846 10.037608 1.560251 12 C 3.560701 2.423776 3.604929 10.390929 1.545683 13 C 4.661740 3.413566 4.376875 11.802331 1.533383 14 C 3.018284 5.374878 7.004345 10.083444 2.548245 15 C 1.296954 4.883740 6.482454 8.864026 2.551788 16 C 5.512570 4.289727 4.634830 12.902562 2.575383 17 C 5.488477 3.707320 4.706429 12.196285 2.545599 18 C 1.375811 5.972972 7.738595 6.862019 4.427769 19 C 6.842743 5.211847 5.178343 14.200096 3.864623 20 C 6.823632 4.730790 5.240703 13.550682 3.840645 21 C 6.036019 2.196824 1.321908 12.239087 3.590390 22 C 2.313000 6.458720 7.928442 7.772940 4.804343 23 C 7.386168 5.372001 5.440633 14.472748 4.330026 24 C 2.450739 6.681741 8.582014 5.392648 5.533319 25 C 6.385329 1.323068 1.352047 11.694317 4.115739 26 C 3.739549 7.862263 9.654412 4.830679 6.822988 27 C 2.824422 6.477630 8.557611 4.833366 5.586883 28 C 4.872928 8.715668 10.576024 3.508789 7.918803 29 C 4.208940 7.485248 9.581468 3.511291 6.877961 30 C 5.066116 8.551771 10.547308 2.591305 7.948080 31 C 6.461059 9.681045 11.682449 1.162248 9.264794 32 H 3.327530 4.963803 6.079086 10.931095 2.143288 33 H 2.939998 2.725277 4.166189 9.409496 2.157531 34 H 4.034897 3.299854 3.917333 11.068392 2.192959 35 H 2.782168 5.277328 7.149391 9.292609 2.821642 36 H 4.055088 5.497616 6.954264 11.043953 2.762715 37 H 3.255086 6.380690 7.965416 10.132211 3.498322 38 H 3.769572 1.929049 4.057153 9.677349 1.932008 39 H 5.258215 3.564515 4.956453 11.492171 2.703828 40 H 7.575509 6.043434 5.725268 15.040070 4.727885 41 H 7.566509 5.313054 5.835564 13.962488 4.710960 42 H 6.385470 3.225927 2.150441 12.848185 3.997246 43 H 3.356523 7.315593 8.669433 7.745188 5.823522 44 H 7.091449 2.102305 2.148093 11.855867 4.950862 45 H 4.102937 8.278276 9.914076 5.632489 7.118241 46 H 2.440840 5.731232 7.891400 5.654987 4.800001 47 H 5.840503 9.667090 11.452836 3.488472 8.900246 48 H 4.838906 7.619798 9.775556 3.493137 7.203147 11 12 13 14 15 11 C 0.000000 12 C 2.543998 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072696 0.000000 15 C 1.504156 2.897929 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834290 4.483818 17 C 3.561998 3.640714 1.396149 3.620063 4.910192 18 C 3.670693 4.427380 5.898379 4.273317 2.218157 19 C 4.437438 4.399723 2.449967 4.852068 5.820561 20 C 4.736075 4.805314 2.440510 4.677377 6.162070 21 C 4.891710 2.531991 3.599019 6.106027 5.423357 22 C 3.911302 4.563766 6.183126 4.754473 2.436720 23 C 5.067115 5.086683 2.796763 5.183733 6.521458 24 C 4.933954 5.543709 7.031986 5.322578 3.580382 25 C 5.633456 3.472784 4.210963 6.556565 6.140362 26 C 6.164376 6.685224 8.328169 6.595628 4.727015 27 C 5.209639 5.785289 7.039562 5.365087 4.114401 28 C 7.353956 7.809078 9.428921 7.668586 5.973146 29 C 6.571075 7.051257 8.307904 6.635140 5.499454 30 C 7.534307 7.974280 9.425663 7.691163 6.301630 31 C 8.908449 9.295287 10.723845 8.996593 7.712264 32 H 1.094813 2.819719 2.626502 2.152796 2.108504 33 H 2.798990 1.093196 3.462465 4.140367 2.573182 34 H 2.759435 1.090117 2.832212 4.230137 3.107010 35 H 2.161937 4.171011 3.544643 1.090888 2.736747 36 H 2.170837 4.236391 2.700599 1.093050 3.439774 37 H 2.163770 4.699066 4.013172 1.093083 2.718692 38 H 3.217834 2.404950 2.735702 3.771423 3.741292 39 H 3.746716 3.873319 2.128293 3.621146 4.934125 40 H 5.150161 5.083099 3.426089 5.633042 6.461766 41 H 5.619026 5.714857 3.426162 5.380459 7.020264 42 H 5.078960 2.872486 3.903536 6.380787 5.604754 43 H 4.946233 5.441173 7.184538 5.796165 3.496981 44 H 6.482103 4.455649 5.010273 7.272323 6.979273 45 H 6.352382 6.867384 8.598832 6.902581 4.858210 46 H 4.552325 5.179523 6.189198 4.603500 3.702332 47 H 8.295289 8.715191 10.415132 8.644099 6.871674 48 H 7.033795 7.480545 8.555423 6.964871 6.130234 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631911 6.808526 0.000000 19 C 1.384410 2.782277 7.990663 0.000000 20 C 2.757059 1.390845 8.142823 2.423865 0.000000 21 C 3.720255 4.288975 6.806513 4.479013 4.968670 22 C 6.648100 7.285498 1.372740 7.999741 8.550145 23 C 2.367920 2.385909 8.639036 1.386728 1.385781 24 C 7.903820 7.786318 1.469629 9.254904 9.154908 25 C 4.861535 4.328662 7.237708 5.529124 5.053352 26 C 9.117605 9.145223 2.510049 10.482694 10.510236 27 C 8.097894 7.561340 2.478922 9.399739 8.933403 28 C 10.310553 10.136682 3.778513 11.668263 11.514817 29 C 9.417305 8.728027 3.758380 10.701986 10.089642 30 C 10.450966 9.955822 4.270741 11.773975 11.330048 31 C 11.795420 11.172359 5.699778 13.103921 12.536803 32 H 2.737319 3.840777 4.307102 3.963149 4.805912 33 H 4.134277 4.488500 3.602805 5.466094 5.744434 34 H 2.891715 4.130443 4.755194 4.170785 5.125241 35 H 4.566268 3.837904 4.079917 5.586717 4.992797 36 H 3.377566 2.988439 5.339516 4.157697 3.834883 37 H 4.549283 4.619443 4.296278 5.509143 5.565866 38 H 4.019694 2.911171 4.912668 5.076488 4.230153 39 H 3.350049 1.084237 6.598180 3.866424 2.150025 40 H 2.152632 3.865596 8.642447 1.083369 3.409815 41 H 3.841041 2.165656 8.912958 3.399103 1.084079 42 H 3.644319 4.777257 7.078240 4.330062 5.335766 43 H 7.566073 8.324844 2.218450 8.906857 9.576069 44 H 5.749569 4.879512 7.945220 6.311845 5.509624 45 H 9.243660 9.539407 2.743477 10.610953 10.878286 46 H 7.330804 6.597804 2.663345 8.588015 7.958778 47 H 11.244262 11.168498 4.655468 12.610652 12.545284 48 H 9.755230 8.808425 4.626447 10.985216 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859658 0.000000 23 C 5.029995 8.838844 0.000000 24 C 7.794457 2.538645 9.791050 0.000000 25 C 2.086570 7.652995 5.590038 7.924410 0.000000 26 C 8.852555 3.030026 11.093486 1.402127 9.055784 27 C 7.935927 3.772586 9.744811 1.401826 7.709327 28 C 9.883895 4.412453 12.195316 2.423649 9.872820 29 C 9.069195 4.954924 10.977504 2.423791 8.649325 30 C 9.987016 5.218166 12.148547 2.801345 9.692374 31 C 11.210790 6.623671 13.417950 4.230402 10.765181 32 H 4.929376 4.213959 4.829992 5.685376 6.023668 33 H 3.208284 3.810971 6.127738 4.619693 3.868347 34 H 2.646652 4.575534 5.115126 6.014814 4.133101 35 H 6.382255 4.856894 5.738650 4.878555 6.504969 36 H 6.127458 5.779509 4.325428 6.384917 6.556331 37 H 6.989418 4.637621 5.936488 5.353132 7.577075 38 H 3.679613 5.651663 5.129469 5.596180 3.147044 39 H 4.684192 7.266574 3.374083 7.406553 4.284269 40 H 4.983967 8.500532 2.161516 9.970608 6.271259 41 H 5.760255 9.423694 2.143443 9.829103 5.527635 42 H 1.081255 6.924609 5.119710 8.182784 3.146343 43 H 7.595586 1.080581 9.809711 2.947930 8.457572 44 H 3.131922 8.474921 6.178991 8.490990 1.081304 45 H 9.020284 2.734645 11.339592 2.163448 9.450576 46 H 7.315496 4.032619 8.835648 2.144818 6.981833 47 H 10.746545 5.075063 13.187779 3.407519 10.795485 48 H 9.384083 5.896527 11.128780 3.407726 8.735187 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787337 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133309 8.072624 7.511678 8.386587 33 H 5.709723 4.911471 6.804906 6.148255 6.998904 34 H 7.048133 6.464087 8.263983 7.770473 8.588441 35 H 6.211564 4.667568 7.149922 5.852213 7.001089 36 H 7.676300 6.349173 8.732429 7.586852 8.698726 37 H 6.506724 5.546966 7.603107 6.796173 7.734645 38 H 6.924800 5.236837 7.774003 6.310325 7.511353 39 H 8.794854 7.002199 9.678308 8.076354 9.363722 40 H 11.139565 10.224096 12.374181 11.553784 12.569781 41 H 11.209334 9.477718 12.141192 10.556073 11.849060 42 H 9.172662 8.486564 10.285185 9.676462 10.519659 43 H 2.924132 4.318464 4.259325 5.319251 5.300014 44 H 9.621252 8.125378 10.326168 8.942924 10.019194 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786680 0.000000 33 H 8.314799 3.267287 0.000000 34 H 9.949020 2.606444 1.780764 0.000000 35 H 8.242588 3.058884 4.237506 4.730082 0.000000 36 H 9.976756 2.501387 4.709209 4.529981 1.776824 37 H 9.043432 2.479271 4.850786 4.872645 1.774744 38 H 8.676813 4.031684 2.579982 3.457964 3.467096 39 H 10.511521 4.295902 4.523061 4.587535 3.519207 40 H 13.926497 4.492670 6.144099 4.649950 6.461730 41 H 12.992850 5.783563 6.598874 6.127104 5.550961 42 H 11.790194 4.886893 3.595779 2.547123 6.814304 43 H 6.634983 5.148144 4.651368 5.356386 5.914027 44 H 10.994356 6.956062 4.761086 5.185180 7.101980 45 H 4.581163 6.839933 5.913864 7.067247 6.678361 46 H 4.599323 5.561079 4.423911 5.957739 3.807865 47 H 2.672070 8.952577 7.694180 9.104354 8.170296 48 H 2.674057 8.040055 6.640215 8.296551 6.069070 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972020 4.807055 0.000000 39 H 3.126642 4.676653 2.427350 0.000000 40 H 4.968853 6.162090 6.053188 4.949699 0.000000 41 H 4.497194 6.266460 4.782466 2.502807 4.297323 42 H 6.391048 7.161959 4.508366 5.347423 4.613626 43 H 6.816733 5.600444 6.645092 8.327423 9.339341 44 H 7.239610 8.323977 3.672049 4.670920 7.088277 45 H 7.989384 6.720070 7.451821 9.301089 11.178745 46 H 5.514482 4.932047 4.326674 5.982562 9.464888 47 H 9.719788 8.518058 8.804414 10.736537 13.278692 48 H 7.830898 7.208592 6.397891 8.050639 11.895015 41 42 43 44 45 41 H 0.000000 42 H 6.216506 0.000000 43 H 10.468843 7.588569 0.000000 44 H 5.794847 4.163030 9.281450 0.000000 45 H 11.648715 9.217447 2.264311 10.098734 0.000000 46 H 8.457025 7.930379 4.785617 7.373224 4.294283 47 H 13.193142 11.100715 4.711442 11.255767 2.455790 48 H 10.499119 10.081398 6.340752 8.908871 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301533 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757862 0.0627450 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6989003308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000003 0.000003 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1623 759. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000001344 -0.000000664 2 9 0.000000181 -0.000001211 -0.000000146 3 9 -0.000000108 0.000000358 -0.000000220 4 8 0.000000006 0.000000702 0.000000474 5 7 0.000000164 -0.000000099 0.000001104 6 7 -0.000000271 -0.000000234 -0.000000431 7 7 -0.000000494 -0.000000014 0.000001757 8 7 -0.000000386 -0.000000840 0.000002327 9 7 -0.000000294 0.000001324 0.000000152 10 6 -0.000000167 0.000000091 -0.000000163 11 6 0.000000323 -0.000000518 -0.000000897 12 6 0.000000095 -0.000000832 0.000000597 13 6 0.000000035 -0.000000001 0.000000306 14 6 -0.000000081 0.000000667 -0.000001098 15 6 0.000000138 -0.000000105 -0.000001144 16 6 0.000000415 -0.000000300 -0.000000623 17 6 -0.000000139 0.000000771 0.000000055 18 6 0.000000541 -0.000000307 -0.000000424 19 6 -0.000000346 -0.000000467 -0.000000512 20 6 0.000000091 0.000000907 -0.000000030 21 6 -0.000000371 -0.000000756 0.000001570 22 6 -0.000000012 -0.000001157 -0.000000985 23 6 0.000000046 0.000000168 0.000000402 24 6 -0.000000085 -0.000000090 -0.000000558 25 6 0.000000318 -0.000000050 0.000002228 26 6 -0.000000010 -0.000000318 -0.000000648 27 6 0.000000039 0.000000554 -0.000000062 28 6 0.000000074 0.000000085 -0.000000779 29 6 -0.000000068 0.000001062 -0.000000099 30 6 -0.000000159 0.000000602 0.000000045 31 6 0.000000108 0.000001157 -0.000000194 32 1 0.000000155 -0.000000697 -0.000000900 33 1 0.000000058 -0.000000703 0.000000570 34 1 0.000000091 -0.000001057 0.000000437 35 1 0.000000016 0.000000866 -0.000001109 36 1 0.000000068 0.000000596 -0.000001337 37 1 0.000000207 0.000000232 -0.000001877 38 1 -0.000000238 0.000000630 0.000000715 39 1 -0.000000225 0.000001214 0.000000213 40 1 0.000000203 -0.000000856 -0.000000323 41 1 -0.000000148 0.000001385 0.000000204 42 1 0.000000025 -0.000001512 0.000001540 43 1 0.000000227 -0.000001647 -0.000000869 44 1 -0.000000423 0.000000505 0.000002709 45 1 0.000000227 -0.000000964 -0.000000722 46 1 -0.000000118 0.000000942 -0.000000222 47 1 0.000000067 -0.000000312 -0.000000488 48 1 -0.000000162 0.000001573 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002709 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000084 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= 2.27D-11 DEPred=-5.10D-11 R=-4.46D-01 Trust test=-4.46D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.14958690D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47770 0.52230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30458 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 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2.64717 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 -0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96778 -0.00000 -0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 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1.89240 A36 1.98245 -0.00000 -0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A38 2.18997 -0.00000 -0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 -0.00000 -0.00000 -0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08593 -0.00000 -0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 0.00000 2.08321 A65 2.07334 -0.00000 -0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A68 2.15680 -0.00000 -0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 0.00000 2.10025 A71 2.07355 -0.00000 -0.00000 0.00000 -0.00000 2.07355 A72 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 -0.00000 -0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D1 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 -0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00000 0.00000 3.13259 D5 -2.79617 -0.00000 -0.00000 -0.00000 -0.00000 -2.79617 D6 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D24 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D25 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D26 0.00884 -0.00000 0.00000 -0.00000 0.00000 0.00884 D27 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90732 -0.00000 -0.00001 -0.00000 -0.00001 -0.90733 D31 1.25612 -0.00000 -0.00001 -0.00000 -0.00001 1.25610 D32 -2.97753 -0.00000 -0.00001 -0.00000 -0.00001 -2.97754 D33 -2.97793 -0.00000 -0.00001 -0.00000 -0.00001 -2.97794 D34 -0.81449 -0.00000 -0.00001 -0.00000 -0.00001 -0.81450 D35 1.23505 -0.00000 -0.00001 -0.00000 -0.00001 1.23503 D36 1.18915 -0.00000 -0.00001 -0.00000 -0.00001 1.18914 D37 -2.93060 -0.00000 -0.00001 -0.00000 -0.00001 -2.93061 D38 -0.88106 -0.00000 -0.00001 -0.00000 -0.00001 -0.88107 D39 1.17209 0.00000 0.00001 0.00000 0.00001 1.17210 D40 -0.91223 -0.00000 0.00001 0.00000 0.00001 -0.91222 D41 -3.01296 -0.00000 0.00000 0.00000 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-3.13899 D78 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D79 0.00222 -0.00000 -0.00000 0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 -0.00000 -0.00000 0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 -0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13455 -0.00000 -0.00001 0.00000 -0.00000 -3.13456 D87 3.13829 0.00000 0.00001 0.00000 0.00001 3.13829 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03794 -0.00000 -0.00003 0.00001 -0.00002 -3.03796 D90 0.10442 -0.00000 -0.00003 0.00001 -0.00002 0.10440 D91 0.10929 -0.00000 -0.00003 0.00001 -0.00002 0.10927 D92 -3.03153 -0.00000 -0.00003 0.00001 -0.00002 -3.03155 D93 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D101 -3.13594 -0.00000 -0.00000 0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00001 0.00000 -0.00000 0.01397 D103 0.00488 -0.00000 -0.00000 0.00000 -0.00000 0.00488 D104 -3.12839 0.00000 -0.00000 0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 -0.00000 0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.610710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721255 2.571821 2 9 0 -3.563304 -1.081506 1.750259 3 9 0 -7.003149 -1.086610 -1.416455 4 8 0 -0.861109 0.263009 -1.266421 5 7 0 -2.108788 2.032587 0.713266 6 7 0 1.543379 -1.030783 0.240099 7 7 0 -1.804674 2.730433 -0.400533 8 7 0 -3.487963 3.731867 0.714498 9 7 0 8.626441 0.976619 -1.667278 10 6 0 -1.548772 -0.219162 -0.143084 11 6 0 -0.888390 -1.573943 0.260458 12 6 0 -1.411875 0.799740 1.011141 13 6 0 -3.027572 -0.455755 -0.472382 14 6 0 -0.801922 -2.522866 -0.935999 15 6 0 0.473207 -1.397046 0.874662 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506025 -0.265231 -1.770078 18 6 0 2.642916 -0.977246 1.065332 19 6 0 -5.298927 -1.091087 0.190670 20 6 0 -4.839359 -0.472338 -2.107387 21 6 0 -3.115101 2.640405 1.360351 22 6 0 2.394473 -1.319068 2.371413 23 6 0 -5.715843 -0.882086 -1.115283 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661442 3.737621 -0.355484 26 6 0 5.118843 -0.609059 1.251257 27 6 0 3.995104 -0.122709 -0.828449 28 6 0 6.325093 -0.212474 0.699462 29 6 0 5.196982 0.275500 -1.390843 30 6 0 6.371534 0.234053 -0.628599 31 6 0 7.614821 0.643492 -1.202013 32 1 0 -1.536543 -2.017190 1.023377 33 1 0 -0.351217 1.024849 1.150453 34 1 0 -1.821699 0.405574 1.941212 35 1 0 -0.139624 -2.106769 -1.696432 36 1 0 -1.790440 -2.680091 -1.375169 37 1 0 -0.406721 -3.491410 -0.618870 38 1 0 -1.041923 1.220486 -1.327639 39 1 0 -2.795741 0.047124 -2.527376 40 1 0 -5.987951 -1.412733 0.962342 41 1 0 -5.199579 -0.321585 -3.118694 42 1 0 -3.531525 2.262183 2.283743 43 1 0 3.077077 -1.351397 3.208469 44 1 0 -2.680755 4.500103 -1.121947 45 1 0 5.103977 -0.961191 2.277601 46 1 0 3.079655 -0.093562 -1.408889 47 1 0 7.235629 -0.248694 1.288003 48 1 0 5.233715 0.620599 -2.418727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067108 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705770 3.118504 4.790246 7 N 5.927957 4.716944 6.528863 2.779974 1.349082 8 N 7.147256 4.924128 6.333657 4.780939 2.188533 9 N 9.349039 12.825962 15.767177 9.522790 11.046592 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665051 2.951954 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383486 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387881 5.635756 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947526 3.769023 6.059555 4.199098 1.341949 22 C 1.711967 5.994778 10.134953 5.131824 5.853410 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620261 11.117792 5.178964 6.584037 25 C 7.067918 5.335868 6.576418 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546682 7.714039 27 C 4.969549 8.043541 11.056058 4.891156 6.654298 28 C 6.078417 9.981973 13.523433 7.465406 8.727591 29 C 6.287438 9.404818 12.275960 6.059382 7.803135 30 C 6.763993 10.300032 13.462801 7.260770 8.772183 31 C 8.189153 11.689397 14.721558 8.484710 10.007320 32 H 2.771178 2.347685 6.058262 3.301317 4.101748 33 H 3.279887 3.887673 7.436092 2.584893 2.072613 34 H 3.390626 2.298055 6.352004 3.351413 2.058505 35 H 4.375477 4.965121 6.944573 2.514219 5.178661 36 H 4.786861 3.932788 5.450984 3.088255 5.164518 37 H 3.825538 4.624330 7.066262 3.836855 5.931793 38 H 5.200375 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319356 3.862089 40 H 6.927120 2.570883 2.606847 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457017 42 H 5.849643 3.386129 6.079313 4.871497 2.131500 43 H 2.447902 6.803961 11.093736 6.175780 6.676121 44 H 8.004256 6.338992 7.069737 4.613561 3.127905 45 H 4.436945 8.684142 12.658762 7.045638 7.964536 46 H 4.894649 7.421937 10.131591 3.959427 5.995331 47 H 6.780631 10.840859 14.517541 8.505534 9.636011 48 H 7.110597 9.882568 12.395965 6.213096 8.106506 6 7 8 9 10 6 N 0.000000 7 N 5.076083 0.000000 8 N 6.944228 2.253803 0.000000 9 N 7.605097 10.653106 12.650021 0.000000 10 C 3.219776 2.971847 4.484032 10.357993 0.000000 11 C 2.491774 4.450184 5.925839 10.037606 1.560251 12 C 3.560737 2.423776 3.604929 10.391005 1.545683 13 C 4.661747 3.413566 4.376851 11.802351 1.533383 14 C 3.018270 5.374885 7.004331 10.083411 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289725 4.634800 12.902587 2.575382 17 C 5.488476 3.707324 4.706405 12.196290 2.545599 18 C 1.375811 5.972998 7.738637 6.862019 4.427777 19 C 6.842750 5.211846 5.178308 14.200114 3.864623 20 C 6.823628 4.730793 5.240673 13.550680 3.840644 21 C 6.036061 2.196824 1.321908 12.239221 3.590380 22 C 2.313000 6.458713 7.928453 7.772942 4.804338 23 C 7.386169 5.372002 5.440599 14.472753 4.330026 24 C 2.450739 6.681793 8.582089 5.392648 5.533335 25 C 6.385367 1.323068 1.352047 11.694453 4.115735 26 C 3.739550 7.862297 9.654474 4.830679 6.822998 27 C 2.824420 6.477728 8.557730 4.833367 5.586912 28 C 4.872928 8.715722 10.576111 3.508789 7.918818 29 C 4.208938 7.485359 9.581608 3.511292 6.877993 30 C 5.066115 8.551860 10.547431 2.591305 7.948105 31 C 6.461059 9.681146 11.682589 1.162248 9.264822 32 H 3.327528 4.963803 6.079072 10.931091 2.143289 33 H 2.940045 2.725273 4.166195 9.409584 2.157531 34 H 4.034930 3.299853 3.917332 11.068465 2.192960 35 H 2.782157 5.277335 7.149380 9.292578 2.821640 36 H 4.055078 5.497626 6.954244 11.043924 2.762718 37 H 3.255059 6.380696 7.965404 10.132150 3.498323 38 H 3.769589 1.929055 4.057151 9.677400 1.932008 39 H 5.258210 3.564522 4.956435 11.492170 2.703829 40 H 7.575517 6.043431 5.725232 15.040091 4.727884 41 H 7.566501 5.313059 5.835535 13.962477 4.710960 42 H 6.385511 3.225927 2.150441 12.848321 3.997233 43 H 3.356522 7.315581 8.669442 7.745192 5.823516 44 H 7.091486 2.102305 2.148093 11.856011 4.950860 45 H 4.102939 8.278281 9.914107 5.632489 7.118243 46 H 2.440838 5.731352 7.891533 5.654987 4.800039 47 H 5.840503 9.667132 11.452913 3.488472 8.900258 48 H 4.838904 7.619936 9.775723 3.493138 7.203185 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072688 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640715 1.396149 3.620053 4.910188 18 C 3.670694 4.427408 5.898385 4.273309 2.218158 19 C 4.437438 4.399724 2.449967 4.852054 5.820566 20 C 4.736073 4.805315 2.440510 4.677362 6.162067 21 C 4.891702 2.531991 3.598997 6.106013 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543754 7.031996 5.322561 3.580381 25 C 5.633455 3.472783 4.210952 6.556563 6.140366 26 C 6.164376 6.685256 8.328176 6.595620 4.727016 27 C 5.209636 5.785363 7.039580 5.365052 4.114399 28 C 7.353955 7.809122 9.428931 7.668571 5.973146 29 C 6.571072 7.051336 8.307924 6.635103 5.499452 30 C 7.534306 7.974346 9.425679 7.691135 6.301630 31 C 8.908447 9.295359 10.723863 8.996563 7.712264 32 H 1.094813 2.819714 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832217 4.230136 3.107019 35 H 2.161937 4.171015 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735700 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621140 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078948 2.872485 3.903509 6.380765 5.604761 43 H 4.946233 5.441170 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010264 7.272324 6.979276 45 H 6.352384 6.867395 8.598834 6.902586 4.858213 46 H 4.552321 5.179611 6.189220 4.603453 3.702330 47 H 8.295289 8.715228 10.415139 8.644089 6.871675 48 H 7.033791 7.480638 8.555446 6.964824 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720226 4.288954 6.806556 4.478982 4.968646 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786317 1.469629 9.254917 9.154905 25 C 4.861520 4.328651 7.237741 5.529108 5.053340 26 C 9.117619 9.145220 2.510049 10.482706 10.510232 27 C 8.097916 7.561344 2.478921 9.399754 8.933402 28 C 10.310570 10.136681 3.778513 11.668276 11.514813 29 C 9.417328 8.728032 3.758380 10.702002 10.089641 30 C 10.450988 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172363 5.699779 13.103939 12.536801 32 H 2.737326 3.840783 4.307101 3.963156 4.805918 33 H 4.134278 4.488499 3.602841 5.466096 5.744433 34 H 2.891721 4.130449 4.755223 4.170792 5.125247 35 H 4.566252 3.837883 4.079913 5.586696 4.992771 36 H 3.377548 2.988434 5.339511 4.157676 3.834870 37 H 4.549279 4.619437 4.296260 5.509136 5.565856 38 H 4.019691 2.911170 4.912675 5.076487 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644282 4.777231 7.078287 4.330021 5.335734 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749556 4.879504 7.945251 6.311830 5.509613 45 H 9.243671 9.539402 2.743478 10.610964 10.878282 46 H 7.330828 6.597811 2.663345 8.588031 7.958778 47 H 11.244277 11.168495 4.655468 12.610665 12.545280 48 H 9.755256 8.808434 4.626447 10.985234 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029967 8.838848 0.000000 24 C 7.794528 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590023 7.924474 0.000000 26 C 8.852614 3.030026 11.093489 1.402127 9.055831 27 C 7.936036 3.772587 9.744815 1.401826 7.709439 28 C 9.883976 4.412454 12.195320 2.423649 9.872891 29 C 9.069321 4.954925 10.977509 2.423791 8.649455 30 C 9.987127 5.218168 12.148552 2.801346 9.692483 31 C 11.210915 6.623674 13.417955 4.230403 10.765306 32 H 4.929361 4.213960 4.829998 5.685374 6.023662 33 H 3.208292 3.810971 6.127738 4.619750 3.868347 34 H 2.646651 4.575540 5.115133 6.014859 4.133100 35 H 6.382245 4.856901 5.738624 4.878541 6.504967 36 H 6.127437 5.779512 4.325409 6.384903 6.556328 37 H 6.989407 4.637624 5.936478 5.353097 7.577073 38 H 3.679610 5.651649 5.129468 5.596201 3.147045 39 H 4.684177 7.266563 3.374083 7.406547 4.284264 40 H 4.983935 8.500546 2.161516 9.970623 6.271241 41 H 5.760233 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924629 5.119673 8.182859 3.146343 43 H 7.595598 1.080581 9.809716 2.947931 8.457568 44 H 3.131922 8.474919 6.178977 8.491052 1.081304 45 H 9.020315 2.734646 11.339595 2.163448 9.450592 46 H 7.315618 4.032621 8.835653 2.144818 6.981963 47 H 10.746616 5.075064 13.187783 3.407519 10.795544 48 H 9.384231 5.896529 11.128785 3.407726 8.735348 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709762 4.911563 6.804960 6.148351 6.998983 34 H 7.048166 6.464155 8.264028 7.770547 8.588505 35 H 6.211560 4.667533 7.149911 5.852175 7.001063 36 H 7.676293 6.349144 8.732417 7.586820 8.698702 37 H 6.506704 5.546904 7.603075 6.796106 7.734592 38 H 6.924809 5.236889 7.774023 6.310383 7.511395 39 H 8.794845 7.002198 9.678300 8.076354 9.363719 40 H 11.139580 10.224113 12.374199 11.553802 12.569800 41 H 11.209324 9.477709 12.141182 10.556063 11.849049 42 H 9.172727 8.486671 10.285271 9.676586 10.519773 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621298 8.125492 10.326239 8.943060 10.019307 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314883 3.267285 0.000000 34 H 9.949089 2.606439 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976729 2.501385 4.709216 4.529978 1.776824 37 H 9.043374 2.479274 4.850792 4.872646 1.774743 38 H 8.676861 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587541 3.519188 40 H 13.926518 4.492675 6.144100 4.649955 6.461710 41 H 12.992840 5.783569 6.598872 6.127111 5.550933 42 H 11.790321 4.886871 3.595789 2.547121 6.814288 43 H 6.634987 5.148145 4.651363 5.356388 5.914035 44 H 10.994487 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913878 7.067262 6.678371 46 H 4.599323 5.561074 4.424020 5.957817 3.807813 47 H 2.672071 8.952575 7.694223 9.104392 8.170291 48 H 2.674057 8.040050 6.640326 8.296636 6.069021 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427350 0.000000 40 H 4.968829 6.162082 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782465 2.502806 4.297323 42 H 6.391016 7.161941 4.508362 5.347404 4.613582 43 H 6.816736 5.600450 6.645075 8.327411 9.339357 44 H 7.239612 8.323978 3.672052 4.670917 7.088260 45 H 7.989388 6.720071 7.451815 9.301078 11.178759 46 H 5.514444 4.931970 4.326745 5.982565 9.464905 47 H 9.719779 8.518034 8.804428 10.736527 13.278710 48 H 7.830857 7.208511 6.397966 8.050642 11.895035 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468837 7.588590 0.000000 44 H 5.794838 4.163030 9.281443 0.000000 45 H 11.648706 9.217487 2.264309 10.098748 0.000000 46 H 8.457017 7.930496 4.785619 7.373358 4.294283 47 H 13.193131 11.100793 4.711443 11.255826 2.455789 48 H 10.499109 10.081540 6.340756 8.909042 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980111577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1450 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000001300 -0.000000922 2 9 0.000000125 -0.000001136 -0.000000489 3 9 -0.000000085 0.000000355 -0.000000146 4 8 -0.000000049 0.000000642 0.000000274 5 7 0.000000022 -0.000000572 0.000001242 6 7 0.000000035 0.000000056 -0.000000639 7 7 -0.000000218 0.000000022 0.000001773 8 7 -0.000000052 -0.000000473 0.000002231 9 7 -0.000000172 0.000001423 0.000000088 10 6 -0.000000079 0.000000002 -0.000000021 11 6 0.000000082 -0.000000202 -0.000000740 12 6 -0.000000055 -0.000000596 0.000000574 13 6 -0.000000073 0.000000031 0.000000071 14 6 0.000000062 0.000000437 -0.000001237 15 6 0.000000095 -0.000000586 -0.000000741 16 6 0.000000165 -0.000000501 -0.000000071 17 6 -0.000000069 0.000000741 0.000000124 18 6 0.000000172 -0.000000478 -0.000000458 19 6 0.000000144 -0.000000406 -0.000000189 20 6 -0.000000081 0.000000880 0.000000024 21 6 -0.000000062 -0.000000980 0.000001610 22 6 0.000000183 -0.000001203 -0.000000874 23 6 -0.000000022 0.000000268 -0.000000062 24 6 0.000000045 -0.000000061 -0.000000458 25 6 -0.000000414 0.000000088 0.000002225 26 6 0.000000145 -0.000000406 -0.000000574 27 6 -0.000000026 0.000000696 -0.000000299 28 6 0.000000040 -0.000000041 -0.000000428 29 6 -0.000000110 0.000001065 -0.000000130 30 6 -0.000000081 0.000000685 -0.000000155 31 6 -0.000000073 0.000001063 -0.000000077 32 1 0.000000172 -0.000000621 -0.000000968 33 1 0.000000034 -0.000000664 0.000000622 34 1 0.000000094 -0.000001164 0.000000389 35 1 0.000000041 0.000000918 -0.000001114 36 1 0.000000070 0.000000638 -0.000001297 37 1 0.000000162 0.000000309 -0.000001822 38 1 -0.000000174 0.000000639 0.000000758 39 1 -0.000000156 0.000001207 0.000000224 40 1 0.000000121 -0.000000867 -0.000000359 41 1 -0.000000177 0.000001387 0.000000174 42 1 0.000000008 -0.000001457 0.000001513 43 1 0.000000238 -0.000001577 -0.000000893 44 1 -0.000000320 0.000000431 0.000002671 45 1 0.000000187 -0.000000955 -0.000000789 46 1 -0.000000100 0.000000943 -0.000000191 47 1 0.000000081 -0.000000302 -0.000000518 48 1 -0.000000184 0.000001622 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000035 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= -9.05D-11 DEPred=-4.61D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.64485925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66613 0.33387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 R36 2.61875 0.00000 -0.00000 0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R38 2.04328 0.00000 -0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 0.00000 -0.00000 2.05068 R45 2.61805 0.00000 -0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 -0.00000 0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 0.00000 1.90502 A11 1.93251 0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 -0.00000 0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 -0.00000 0.00000 1.94465 A22 1.89446 0.00000 -0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 -0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 -0.00000 0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 -0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 -0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 -0.00000 0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 0.00000 -0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 0.00000 1.89240 A36 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0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 0.00000 -0.00000 2.21109 A57 1.92252 0.00000 -0.00000 0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 0.00000 2.10813 A59 2.25253 -0.00000 -0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 0.00000 -0.00000 0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 -0.00000 0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 -0.00000 0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10936 0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 0.00000 -0.00000 2.10878 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0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.963736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721277 2.571817 2 9 0 -3.563300 -1.081497 1.750264 3 9 0 -7.003156 -1.086602 -1.416437 4 8 0 -0.861111 0.262995 -1.266431 5 7 0 -2.108775 2.032587 0.713253 6 7 0 1.543376 -1.030787 0.240099 7 7 0 -1.804663 2.730425 -0.400552 8 7 0 -3.487937 3.731877 0.714486 9 7 0 8.626429 0.976656 -1.667263 10 6 0 -1.548771 -0.219169 -0.143089 11 6 0 -0.888393 -1.573951 0.260456 12 6 0 -1.411866 0.799738 1.011131 13 6 0 -3.027573 -0.455758 -0.472381 14 6 0 -0.801927 -2.522878 -0.935998 15 6 0 0.473205 -1.397056 0.874661 16 6 0 -3.961895 -0.872434 0.475514 17 6 0 -3.506030 -0.265239 -1.770076 18 6 0 2.642913 -0.977254 1.065332 19 6 0 -5.298928 -1.091078 0.190682 20 6 0 -4.839366 -0.472342 -2.107380 21 6 0 -3.115079 2.640416 1.360342 22 6 0 2.394471 -1.319086 2.371411 23 6 0 -5.715849 -0.882082 -1.115271 24 6 0 3.936040 -0.568145 0.499414 25 6 0 -2.661423 3.737619 -0.355501 26 6 0 5.118841 -0.609074 1.251255 27 6 0 3.995096 -0.122686 -0.828439 28 6 0 6.325090 -0.212480 0.699463 29 6 0 5.196972 0.275532 -1.390830 30 6 0 6.371526 0.234071 -0.628590 31 6 0 7.614811 0.643520 -1.202001 32 1 0 -1.536547 -2.017194 1.023377 33 1 0 -0.351207 1.024842 1.150438 34 1 0 -1.821689 0.405577 1.941205 35 1 0 -0.139627 -2.106784 -1.696432 36 1 0 -1.790445 -2.680100 -1.375169 37 1 0 -0.406731 -3.491422 -0.618866 38 1 0 -1.041921 1.220472 -1.327653 39 1 0 -2.795747 0.047111 -2.527379 40 1 0 -5.987951 -1.412718 0.962357 41 1 0 -5.199589 -0.321592 -3.118687 42 1 0 -3.531498 2.262201 2.283738 43 1 0 3.077076 -1.351419 3.208466 44 1 0 -2.680736 4.500097 -1.121969 45 1 0 5.103978 -0.961225 2.277592 46 1 0 3.079645 -0.093529 -1.408876 47 1 0 7.235628 -0.248711 1.288000 48 1 0 5.233702 0.620649 -2.418708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429947 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608811 4.267310 6.290360 0.000000 5 N 5.067118 3.590063 6.182223 2.933815 0.000000 6 N 2.560281 5.325533 8.705770 3.118503 4.790233 7 N 5.927968 4.716944 6.528862 2.779973 1.349082 8 N 7.147266 4.924133 6.333667 4.780941 2.188533 9 N 9.349038 12.825950 15.767177 9.522783 11.046558 10 C 3.857084 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101156 6.359230 2.388828 3.834250 12 C 3.665061 2.951953 6.380743 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905474 14 C 3.915695 4.113242 6.383490 2.806025 5.017981 15 C 1.748712 4.142418 7.825693 3.020007 4.295942 16 C 5.219830 1.351878 3.588121 3.733421 3.453943 17 C 6.246786 3.614188 3.609651 2.743772 3.660499 18 C 2.536637 6.244764 9.960812 4.387883 5.635747 19 C 6.524275 2.333408 2.342486 4.863220 4.495269 20 C 7.390012 4.108629 2.353020 4.132122 4.656906 21 C 5.947535 3.769028 6.059563 4.199100 1.341949 22 C 1.711967 5.994773 10.134951 5.131831 5.853411 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620253 11.117791 5.178963 6.584020 25 C 7.067929 5.335870 6.576422 4.017951 2.086814 26 C 4.704571 8.709292 12.421249 6.546684 7.714030 27 C 4.969549 8.043530 11.056057 4.891148 6.654266 28 C 6.078417 9.981965 13.523433 7.465406 8.727576 29 C 6.287438 9.404805 12.275960 6.059373 7.803098 30 C 6.763992 10.300021 13.462800 7.260766 8.772155 31 C 8.189153 11.689385 14.721558 8.484704 10.007289 32 H 2.771177 2.347684 6.058259 3.301317 4.101749 33 H 3.279900 3.887672 7.436092 2.584893 2.072613 34 H 3.390634 2.298054 6.352004 3.351413 2.058506 35 H 4.375473 4.965125 6.944580 2.514218 5.178660 36 H 4.786857 3.932795 5.450990 3.088251 5.164519 37 H 3.825529 4.624332 7.066265 3.836854 5.931793 38 H 5.200386 4.596736 6.392714 0.976322 2.441926 39 H 6.453556 4.490113 4.496863 2.319356 3.862090 40 H 6.927116 2.570883 2.606847 5.836095 5.194246 41 H 8.345640 5.192454 2.595332 4.753418 5.457019 42 H 5.849649 3.386137 6.079324 4.871499 2.131499 43 H 2.447902 6.803955 11.093734 6.175788 6.676124 44 H 8.004267 6.338993 7.069740 4.613561 3.127905 45 H 4.436945 8.684137 12.658762 7.045644 7.964538 46 H 4.894649 7.421924 10.131590 3.959413 5.995289 47 H 6.780631 10.840851 14.517541 8.505536 9.636001 48 H 7.110596 9.882554 12.395964 6.213083 8.106461 6 7 8 9 10 6 N 0.000000 7 N 5.076072 0.000000 8 N 6.944215 2.253803 0.000000 9 N 7.605097 10.653072 12.649974 0.000000 10 C 3.219772 2.971846 4.484034 10.357983 0.000000 11 C 2.491774 4.450183 5.925840 10.037606 1.560251 12 C 3.560725 2.423776 3.604929 10.390980 1.545683 13 C 4.661744 3.413566 4.376857 11.802344 1.533383 14 C 3.018275 5.374883 7.004335 10.083422 2.548245 15 C 1.296953 4.883743 6.482458 8.864026 2.551788 16 C 5.512577 4.289724 4.634806 12.902579 2.575382 17 C 5.488476 3.707324 4.706412 12.196289 2.545599 18 C 1.375811 5.972992 7.738626 6.862019 4.427775 19 C 6.842748 5.211845 5.178316 14.200108 3.864622 20 C 6.823629 4.730793 5.240682 13.550681 3.840645 21 C 6.036048 2.196824 1.321908 12.239179 3.590383 22 C 2.313000 6.458718 7.928452 7.772942 4.804341 23 C 7.386168 5.372001 5.440608 14.472752 4.330026 24 C 2.450739 6.681779 8.582067 5.392648 5.533331 25 C 6.385356 1.323068 1.352047 11.694411 4.115736 26 C 3.739550 7.862292 9.654461 4.830679 6.822996 27 C 2.824420 6.477695 8.557690 4.833367 5.586902 28 C 4.872928 8.715710 10.576090 3.508789 7.918814 29 C 4.208939 7.485322 9.581562 3.511291 6.877982 30 C 5.066115 8.551833 10.547394 2.591305 7.948097 31 C 6.461059 9.681115 11.682546 1.162248 9.264813 32 H 3.327529 4.963803 6.079075 10.931092 2.143289 33 H 2.940029 2.725274 4.166194 9.409554 2.157530 34 H 4.034918 3.299853 3.917332 11.068440 2.192960 35 H 2.782161 5.277333 7.149383 9.292589 2.821640 36 H 4.055082 5.497623 6.954249 11.043934 2.762718 37 H 3.255068 6.380694 7.965407 10.132169 3.498323 38 H 3.769585 1.929054 4.057151 9.677385 1.932008 39 H 5.258211 3.564522 4.956442 11.492170 2.703829 40 H 7.575514 6.043430 5.725239 15.040084 4.727884 41 H 7.566503 5.313058 5.835545 13.962480 4.710960 42 H 6.385497 3.225927 2.150441 12.848278 3.997236 43 H 3.356522 7.315588 8.669442 7.745191 5.823519 44 H 7.091476 2.102305 2.148093 11.855968 4.950861 45 H 4.102938 8.278288 9.914106 5.632489 7.118245 46 H 2.440839 5.731308 7.891484 5.654987 4.800024 47 H 5.840503 9.667125 11.452897 3.488472 8.900256 48 H 4.838905 7.619888 9.775665 3.493138 7.203171 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483822 17 C 3.561996 3.640716 1.396149 3.620054 4.910189 18 C 3.670694 4.427400 5.898384 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852059 5.820564 20 C 4.736072 4.805315 2.440510 4.677365 6.162067 21 C 4.891704 2.531991 3.599003 6.106017 5.423361 22 C 3.911302 4.563768 6.183126 4.754474 2.436720 23 C 5.067113 5.086685 2.796763 5.183722 6.521457 24 C 4.933953 5.543740 7.031993 5.322567 3.580381 25 C 5.633455 3.472783 4.210955 6.556563 6.140365 26 C 6.164376 6.685249 8.328175 6.595621 4.727016 27 C 5.209637 5.785336 7.039573 5.365064 4.114400 28 C 7.353955 7.809110 9.428929 7.668575 5.973146 29 C 6.571073 7.051308 8.307917 6.635116 5.499453 30 C 7.534306 7.974325 9.425674 7.691144 6.301630 31 C 8.908447 9.295335 10.723857 8.996573 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573188 34 H 2.759437 1.090117 2.832217 4.230137 3.107015 35 H 2.161937 4.171014 3.544633 1.090888 2.736749 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771427 3.741289 39 H 3.746714 3.873322 2.128294 3.621140 4.934120 40 H 5.150161 5.083099 3.426089 5.633032 6.461770 41 H 5.619023 5.714859 3.426162 5.380448 7.020259 42 H 5.078951 2.872485 3.903516 6.380771 5.604758 43 H 4.946233 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010266 7.272323 6.979276 45 H 6.352383 6.867396 8.598835 6.902581 4.858212 46 H 4.552322 5.179578 6.189212 4.603471 3.702331 47 H 8.295289 8.715219 10.415138 8.644090 6.871675 48 H 7.033792 7.480604 8.555437 6.964841 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631920 6.808525 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720233 4.288961 6.806544 4.478990 4.968654 22 C 6.648106 7.285494 1.372740 7.999747 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903831 7.786318 1.469629 9.254913 9.154906 25 C 4.861523 4.328655 7.237733 5.529111 5.053344 26 C 9.117615 9.145221 2.510049 10.482703 10.510234 27 C 8.097908 7.561342 2.478921 9.399748 8.933401 28 C 10.310565 10.136682 3.778513 11.668272 11.514815 29 C 9.417320 8.728030 3.758380 10.701996 10.089640 30 C 10.450981 9.955824 4.270742 11.773985 11.330046 31 C 11.795436 11.172362 5.699779 13.103933 12.536802 32 H 2.737324 3.840780 4.307101 3.963153 4.805915 33 H 4.134278 4.488499 3.602830 5.466095 5.744434 34 H 2.891720 4.130449 4.755213 4.170791 5.125247 35 H 4.566257 3.837888 4.079915 5.586703 4.992778 36 H 3.377555 2.988434 5.339512 4.157683 3.834872 37 H 4.549281 4.619437 4.296265 5.509139 5.565858 38 H 4.019691 2.911170 4.912675 5.076486 4.230152 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642456 1.083369 3.409815 41 H 3.841041 2.165656 8.912953 3.399102 1.084079 42 H 3.644291 4.777239 7.078273 4.330032 5.335744 43 H 7.566080 8.324840 2.218450 8.906865 9.576067 44 H 5.749558 4.879506 7.945244 6.311832 5.509616 45 H 9.243669 9.539405 2.743478 10.610962 10.878284 46 H 7.330818 6.597807 2.663345 8.588025 7.958777 47 H 11.244273 11.168497 4.655468 12.610661 12.545282 48 H 9.755246 8.808430 4.626447 10.985227 10.136974 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029975 8.838846 0.000000 24 C 7.794507 2.538645 9.791053 0.000000 25 C 2.086570 7.652998 5.590026 7.924456 0.000000 26 C 8.852600 3.030027 11.093488 1.402127 9.055823 27 C 7.935999 3.772587 9.744813 1.401826 7.709402 28 C 9.883955 4.412454 12.195319 2.423649 9.872874 29 C 9.069279 4.954924 10.977507 2.423791 8.649413 30 C 9.987093 5.218167 12.148551 2.801346 9.692451 31 C 11.210876 6.623673 13.417953 4.230402 10.765269 32 H 4.929364 4.213959 4.829995 5.685375 6.023664 33 H 3.208290 3.810973 6.127738 4.619732 3.868348 34 H 2.646651 4.575538 5.115133 6.014844 4.133100 35 H 6.382248 4.856899 5.738632 4.878546 6.504968 36 H 6.127443 5.779511 4.325414 6.384908 6.556328 37 H 6.989410 4.637622 5.936481 5.353107 7.577073 38 H 3.679611 5.651656 5.129467 5.596197 3.147045 39 H 4.684183 7.266567 3.374083 7.406549 4.284267 40 H 4.983942 8.500541 2.161516 9.970618 6.271244 41 H 5.760240 9.423689 2.143443 9.829097 5.527628 42 H 1.081255 6.924624 5.119684 8.182836 3.146343 43 H 7.595597 1.080581 9.809715 2.947931 8.457573 44 H 3.131922 8.474923 6.178981 8.491036 1.081304 45 H 9.020313 2.734647 11.339595 2.163448 9.450596 46 H 7.315574 4.032620 8.835650 2.144818 6.981916 47 H 10.746600 5.075064 13.187782 3.407519 10.795534 48 H 9.384179 5.896528 11.128783 3.407726 8.735292 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133307 8.072623 7.511675 8.386585 33 H 5.709752 4.911529 6.804945 6.148317 6.998957 34 H 7.048157 6.464130 8.264014 7.770520 8.588483 35 H 6.211560 4.667546 7.149913 5.852189 7.001072 36 H 7.676294 6.349154 8.732420 7.586831 8.698710 37 H 6.506707 5.546925 7.603082 6.796128 7.734608 38 H 6.924810 5.236872 7.774021 6.310364 7.511383 39 H 8.794849 7.002198 9.678304 8.076353 9.363720 40 H 11.139576 10.224107 12.374193 11.553795 12.569794 41 H 11.209328 9.477712 12.141185 10.556066 11.849053 42 H 9.172711 8.486634 10.285247 9.676544 10.519737 43 H 2.924133 4.318466 4.259327 5.319253 5.300016 44 H 9.621291 8.125455 10.326224 8.943016 10.019275 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314855 3.267286 0.000000 34 H 9.949066 2.606441 1.780764 0.000000 35 H 8.242569 3.058884 4.237513 4.730084 0.000000 36 H 9.976737 2.501385 4.709214 4.529979 1.776824 37 H 9.043392 2.479273 4.850790 4.872646 1.774744 38 H 8.676847 4.031684 2.579979 3.457965 3.467098 39 H 10.511520 4.295905 4.523060 4.587540 3.519192 40 H 13.926511 4.492674 6.144100 4.649955 6.461717 41 H 12.992843 5.783565 6.598873 6.127111 5.550940 42 H 11.790281 4.886877 3.595787 2.547121 6.814292 43 H 6.634986 5.148144 4.651367 5.356388 5.914032 44 H 10.994448 6.956059 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913880 7.067260 6.678365 46 H 4.599323 5.561076 4.423978 5.957787 3.807833 47 H 2.672071 8.952575 7.694213 9.104381 8.170291 48 H 2.674057 8.040052 6.640285 8.296604 6.069039 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972029 4.807057 0.000000 39 H 3.126643 4.676648 2.427350 0.000000 40 H 4.968837 6.162086 6.053185 4.949699 0.000000 41 H 4.497185 6.266451 4.782465 2.502807 4.297323 42 H 6.391025 7.161946 4.508363 5.347411 4.613592 43 H 6.816734 5.600446 6.645083 8.327416 9.339352 44 H 7.239611 8.323977 3.672051 4.670920 7.088263 45 H 7.989384 6.720065 7.451823 9.301083 11.178756 46 H 5.514459 4.931999 4.326719 5.982563 9.464898 47 H 9.719780 8.518038 8.804428 10.736532 13.278705 48 H 7.830872 7.208540 6.397940 8.050640 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216487 0.000000 43 H 10.468839 7.588585 0.000000 44 H 5.794842 4.163030 9.281450 0.000000 45 H 11.648710 9.217481 2.264312 10.098754 0.000000 46 H 8.457019 7.930452 4.785618 7.373310 4.294283 47 H 13.193135 11.100774 4.711444 11.255817 2.455789 48 H 10.499111 10.081490 6.340755 8.908983 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757870 0.0627447 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983088753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2827 2484. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000001358 -0.000000841 2 9 0.000000206 -0.000001192 -0.000000151 3 9 0.000000021 0.000000367 -0.000000131 4 8 -0.000000047 0.000000623 0.000000295 5 7 -0.000000142 -0.000000368 0.000001279 6 7 0.000000004 -0.000000066 -0.000000573 7 7 -0.000000120 0.000000149 0.000001599 8 7 -0.000000225 -0.000000747 0.000002461 9 7 -0.000000161 0.000001373 0.000000069 10 6 -0.000000055 -0.000000009 -0.000000022 11 6 0.000000090 -0.000000225 -0.000000793 12 6 0.000000068 -0.000000741 0.000000606 13 6 0.000000035 0.000000074 0.000000038 14 6 0.000000072 0.000000501 -0.000001241 15 6 0.000000173 -0.000000441 -0.000000841 16 6 0.000000054 -0.000000435 -0.000000452 17 6 -0.000000109 0.000000748 0.000000110 18 6 0.000000220 -0.000000401 -0.000000674 19 6 -0.000000042 -0.000000430 -0.000000324 20 6 -0.000000070 0.000000867 0.000000093 21 6 -0.000000203 -0.000000878 0.000001704 22 6 0.000000135 -0.000001176 -0.000000817 23 6 -0.000000022 0.000000240 0.000000044 24 6 0.000000042 -0.000000043 -0.000000523 25 6 -0.000000113 -0.000000039 0.000002134 26 6 0.000000053 -0.000000381 -0.000000594 27 6 -0.000000022 0.000000656 -0.000000228 28 6 0.000000073 0.000000007 -0.000000506 29 6 -0.000000096 0.000001029 -0.000000089 30 6 -0.000000046 0.000000694 -0.000000197 31 6 -0.000000154 0.000001076 -0.000000027 32 1 0.000000168 -0.000000649 -0.000000938 33 1 -0.000000002 -0.000000656 0.000000613 34 1 0.000000091 -0.000001135 0.000000392 35 1 0.000000009 0.000000893 -0.000001080 36 1 0.000000078 0.000000632 -0.000001295 37 1 0.000000166 0.000000301 -0.000001829 38 1 -0.000000179 0.000000661 0.000000761 39 1 -0.000000177 0.000001213 0.000000243 40 1 0.000000163 -0.000000869 -0.000000361 41 1 -0.000000170 0.000001392 0.000000180 42 1 0.000000032 -0.000001438 0.000001432 43 1 0.000000284 -0.000001579 -0.000000835 44 1 -0.000000343 0.000000484 0.000002639 45 1 0.000000190 -0.000000943 -0.000000740 46 1 -0.000000070 0.000000929 -0.000000180 47 1 0.000000081 -0.000000295 -0.000000495 48 1 -0.000000185 0.000001588 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002639 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000035 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 5.23D-11 DEPred=-8.96D-12 R=-5.83D+00 Trust test=-5.83D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.21625805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 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1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.566698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721214 2.571828 2 9 0 -3.563311 -1.081517 1.750249 3 9 0 -7.003134 -1.086629 -1.416488 4 8 0 -0.861106 0.263040 -1.266402 5 7 0 -2.108815 2.032590 0.713292 6 7 0 1.543387 -1.030773 0.240099 7 7 0 -1.804699 2.730450 -0.400498 8 7 0 -3.488019 3.731846 0.714523 9 7 0 8.626463 0.976545 -1.667307 10 6 0 -1.548773 -0.219146 -0.143074 11 6 0 -0.888383 -1.573927 0.260460 12 6 0 -1.411889 0.799748 1.011160 13 6 0 -3.027569 -0.455747 -0.472383 14 6 0 -0.801910 -2.522842 -0.936002 15 6 0 0.473213 -1.397025 0.874665 16 6 0 -3.961895 -0.872445 0.475497 17 6 0 -3.506015 -0.265219 -1.770081 18 6 0 2.642923 -0.977229 1.065333 19 6 0 -5.298923 -1.091102 0.190649 20 6 0 -4.839345 -0.472334 -2.107401 21 6 0 -3.115147 2.640384 1.360370 22 6 0 2.394476 -1.319035 2.371418 23 6 0 -5.715833 -0.882096 -1.115305 24 6 0 3.936054 -0.568144 0.499408 25 6 0 -2.661485 3.737623 -0.355449 26 6 0 5.118848 -0.609031 1.251262 27 6 0 3.995122 -0.122753 -0.828468 28 6 0 6.325101 -0.212465 0.699460 29 6 0 5.197003 0.275437 -1.390868 30 6 0 6.371550 0.234016 -0.628615 31 6 0 7.614841 0.643434 -1.202037 32 1 0 -1.536534 -2.017181 1.023377 33 1 0 -0.351234 1.024866 1.150476 34 1 0 -1.821712 0.405571 1.941228 35 1 0 -0.139617 -2.106736 -1.696435 36 1 0 -1.790428 -2.680073 -1.375171 37 1 0 -0.406701 -3.491385 -0.618880 38 1 0 -1.041930 1.220515 -1.327616 39 1 0 -2.795729 0.047148 -2.527373 40 1 0 -5.987950 -1.412758 0.962314 41 1 0 -5.199559 -0.321577 -3.118709 42 1 0 -3.531575 2.262145 2.283753 43 1 0 3.077080 -1.351359 3.208474 44 1 0 -2.680802 4.500113 -1.121905 45 1 0 5.103976 -0.961126 2.277618 46 1 0 3.079676 -0.093626 -1.408914 47 1 0 7.235634 -0.248664 1.288008 48 1 0 5.233742 0.620501 -2.418764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429954 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608789 4.267309 6.290361 0.000000 5 N 5.067088 3.590056 6.182220 2.933816 0.000000 6 N 2.560281 5.325550 8.705769 3.118507 4.790269 7 N 5.927936 4.716939 6.528863 2.779977 1.349082 8 N 7.147238 4.924109 6.333635 4.780936 2.188533 9 N 9.349040 12.825985 15.767178 9.522804 11.046659 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359228 2.388828 3.834250 12 C 3.665033 2.951952 6.380745 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905470 14 C 3.915710 4.113234 6.383475 2.806031 5.017981 15 C 1.748712 4.142428 7.825694 3.019999 4.295948 16 C 5.219833 1.351878 3.588121 3.733421 3.453937 17 C 6.246780 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244784 9.960814 4.387878 5.635774 19 C 6.524281 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132122 4.656903 21 C 5.947509 3.769005 6.059538 4.199095 1.341949 22 C 1.711967 5.994788 10.134955 5.131814 5.853409 23 C 7.483953 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620277 11.117792 5.178966 6.584071 25 C 7.067899 5.335856 6.576407 4.017951 2.086813 26 C 4.704571 8.709312 12.421249 6.546678 7.714058 27 C 4.969550 8.043563 11.056059 4.891173 6.654364 28 C 6.078418 9.981989 13.523433 7.465407 8.727623 29 C 6.287439 9.404841 12.275961 6.059400 7.803207 30 C 6.763994 10.300053 13.462801 7.260780 8.772239 31 C 8.189154 11.689419 14.721559 8.484723 10.007383 32 H 2.771181 2.347687 6.058265 3.301317 4.101744 33 H 3.279867 3.887674 7.436093 2.584888 2.072613 34 H 3.390608 2.298058 6.352011 3.351413 2.058505 35 H 4.375487 4.965117 6.944555 2.514221 5.178662 36 H 4.786868 3.932779 5.450970 3.088266 5.164518 37 H 3.825554 4.624329 7.066255 3.836857 5.931793 38 H 5.200360 4.596734 6.392712 0.976322 2.441928 39 H 6.453546 4.490114 4.496863 2.319358 3.862090 40 H 6.927125 2.570882 2.606848 5.836095 5.194240 41 H 8.345637 5.192454 2.595331 4.753419 5.457017 42 H 5.849626 3.386105 6.079291 4.871491 2.131499 43 H 2.447901 6.803971 11.093740 6.175768 6.676118 44 H 8.004236 6.338981 7.069725 4.613563 3.127904 45 H 4.436945 8.684150 12.658763 7.045627 7.964534 46 H 4.894650 7.421962 10.131592 3.959455 5.995414 47 H 6.780632 10.840872 14.517541 8.505531 9.636033 48 H 7.110598 9.882594 12.395966 6.213122 8.106596 6 7 8 9 10 6 N 0.000000 7 N 5.076105 0.000000 8 N 6.944253 2.253803 0.000000 9 N 7.605097 10.653175 12.650118 0.000000 10 C 3.219784 2.971849 4.484025 10.358011 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560758 2.423776 3.604928 10.391052 1.545683 13 C 4.661751 3.413566 4.376836 11.802363 1.533382 14 C 3.018262 5.374889 7.004323 10.083390 2.548245 15 C 1.296953 4.883746 6.482462 8.864026 2.551787 16 C 5.512586 4.289722 4.634780 12.902602 2.575381 17 C 5.488475 3.707326 4.706390 12.196293 2.545598 18 C 1.375811 5.973014 7.738663 6.862020 4.427782 19 C 6.842754 5.211844 5.178286 14.200125 3.864622 20 C 6.823626 4.730795 5.240655 13.550680 3.840644 21 C 6.036086 2.196825 1.321908 12.239306 3.590373 22 C 2.313000 6.458709 7.928458 7.772944 4.804335 23 C 7.386169 5.372002 5.440577 14.472757 4.330026 24 C 2.450739 6.681826 8.582135 5.392649 5.533345 25 C 6.385391 1.323068 1.352047 11.694541 4.115732 26 C 3.739551 7.862312 9.654505 4.830679 6.823002 27 C 2.824418 6.477797 8.557812 4.833367 5.586933 28 C 4.872929 8.715751 10.576160 3.508789 7.918826 29 C 4.208937 7.485437 9.581703 3.511292 6.878015 30 C 5.066115 8.551917 10.547509 2.591305 7.948121 31 C 6.461059 9.681211 11.682679 1.162248 9.264840 32 H 3.327527 4.963802 6.079062 10.931088 2.143289 33 H 2.940072 2.725270 4.166199 9.409638 2.157530 34 H 4.034949 3.299853 3.917331 11.068510 2.192962 35 H 2.782151 5.277340 7.149374 9.292558 2.821639 36 H 4.055072 5.497632 6.954232 11.043905 2.762720 37 H 3.255042 6.380699 7.965396 10.132111 3.498323 38 H 3.769600 1.929059 4.057150 9.677434 1.932008 39 H 5.258207 3.564527 4.956425 11.492170 2.703830 40 H 7.575522 6.043427 5.725208 15.040105 4.727884 41 H 7.566497 5.313061 5.835519 13.962471 4.710959 42 H 6.385535 3.225927 2.150441 12.848406 3.997224 43 H 3.356522 7.315573 8.669446 7.745195 5.823512 44 H 7.091511 2.102306 2.148093 11.856106 4.950859 45 H 4.102942 8.278275 9.914112 5.632488 7.118241 46 H 2.440835 5.731442 7.891631 5.654987 4.800067 47 H 5.840504 9.667151 11.452951 3.488472 8.900262 48 H 4.838902 7.620035 9.775841 3.493138 7.203213 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899117 3.072683 0.000000 15 C 1.504156 2.897939 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834272 4.483827 17 C 3.561995 3.640717 1.396149 3.620046 4.910185 18 C 3.670694 4.427424 5.898389 4.273305 2.218158 19 C 4.437438 4.399725 2.449967 4.852045 5.820568 20 C 4.736071 4.805316 2.440510 4.677354 6.162064 21 C 4.891696 2.531991 3.598983 6.106004 5.423367 22 C 3.911301 4.563766 6.183125 4.754478 2.436720 23 C 5.067112 5.086686 2.796763 5.183708 6.521458 24 C 4.933953 5.543781 7.032002 5.322551 3.580381 25 C 5.633453 3.472783 4.210944 6.556561 6.140368 26 C 6.164377 6.685270 8.328178 6.595618 4.727017 27 C 5.209634 5.785413 7.039592 5.365027 4.114398 28 C 7.353955 7.809146 9.428936 7.668564 5.973147 29 C 6.571070 7.051390 8.307937 6.635076 5.499451 30 C 7.534305 7.974387 9.425689 7.691118 6.301629 31 C 8.908446 9.295404 10.723874 8.996543 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140378 2.573197 34 H 2.759438 1.090117 2.832221 4.230136 3.107023 35 H 2.161937 4.171018 3.544620 1.090888 2.736751 36 H 2.170837 4.236392 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217836 2.404950 2.735698 3.771432 3.741285 39 H 3.746714 3.873323 2.128295 3.621136 4.934114 40 H 5.150160 5.083099 3.426088 5.633018 6.461776 41 H 5.619021 5.714861 3.426162 5.380436 7.020254 42 H 5.078939 2.872484 3.903491 6.380752 5.604764 43 H 4.946233 5.441167 7.184536 5.796173 3.496981 44 H 6.482102 4.455649 5.010257 7.272324 6.979279 45 H 6.352387 6.867393 8.598833 6.902594 4.858215 46 H 4.552318 5.179675 6.189237 4.603418 3.702329 47 H 8.295290 8.715243 10.415142 8.644086 6.871676 48 H 7.033787 7.480703 8.555464 6.964789 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631931 6.808522 0.000000 19 C 1.384411 2.782277 7.990679 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720208 4.288942 6.806581 4.478963 4.968632 22 C 6.648113 7.285488 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903845 7.786317 1.469629 9.254924 9.154903 25 C 4.861509 4.328644 7.237762 5.529095 5.053331 26 C 9.117626 9.145217 2.510049 10.482712 10.510229 27 C 8.097931 7.561348 2.478921 9.399764 8.933402 28 C 10.310579 10.136679 3.778514 11.668283 11.514810 29 C 9.417344 8.728037 3.758380 10.702013 10.089641 30 C 10.451001 9.955826 4.270742 11.774000 11.330044 31 C 11.795458 11.172366 5.699779 13.103949 12.536800 32 H 2.737329 3.840786 4.307101 3.963159 4.805921 33 H 4.134279 4.488498 3.602862 5.466097 5.744433 34 H 2.891725 4.130454 4.755239 4.170798 5.125253 35 H 4.566243 3.837869 4.079911 5.586684 4.992755 36 H 3.377538 2.988430 5.339507 4.157663 3.834862 37 H 4.549276 4.619433 4.296249 5.509131 5.565850 38 H 4.019689 2.911168 4.912679 5.076485 4.230150 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152632 3.865596 8.642468 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644258 4.777216 7.078313 4.329997 5.335716 43 H 7.566088 8.324833 2.218450 8.906875 9.576063 44 H 5.749545 4.879497 7.945271 6.311818 5.509604 45 H 9.243675 9.539397 2.743479 10.610968 10.878278 46 H 7.330845 6.597819 2.663345 8.588043 7.958781 47 H 11.244284 11.168492 4.655468 12.610671 12.545276 48 H 9.755274 8.808441 4.626447 10.985247 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029949 8.838849 0.000000 24 C 7.794571 2.538646 9.791056 0.000000 25 C 2.086570 7.652995 5.590011 7.924514 0.000000 26 C 8.852643 3.030026 11.093490 1.402127 9.055855 27 C 7.936111 3.772589 9.744820 1.401826 7.709517 28 C 9.884020 4.412455 12.195322 2.423650 9.872931 29 C 9.069406 4.954926 10.977513 2.423792 8.649547 30 C 9.987197 5.218169 12.148555 2.801346 9.692554 31 C 11.210993 6.623675 13.417959 4.230403 10.765388 32 H 4.929350 4.213960 4.830001 5.685373 6.023657 33 H 3.208297 3.810970 6.127739 4.619784 3.868348 34 H 2.646650 4.575540 5.115139 6.014884 4.133099 35 H 6.382239 4.856905 5.738609 4.878533 6.504967 36 H 6.127424 5.779513 4.325397 6.384895 6.556325 37 H 6.989399 4.637627 5.936472 5.353076 7.577071 38 H 3.679609 5.651641 5.129466 5.596216 3.147046 39 H 4.684169 7.266556 3.374083 7.406543 4.284260 40 H 4.983914 8.500554 2.161516 9.970632 6.271228 41 H 5.760220 9.423682 2.143443 9.829089 5.527616 42 H 1.081255 6.924638 5.119651 8.182903 3.146343 43 H 7.595603 1.080581 9.809719 2.947932 8.457566 44 H 3.131922 8.474918 6.178966 8.491093 1.081304 45 H 9.020322 2.734646 11.339596 2.163449 9.450591 46 H 7.315707 4.032622 8.835659 2.144818 6.982062 47 H 10.746651 5.075064 13.187783 3.407519 10.795573 48 H 9.384334 5.896530 11.128791 3.407726 8.735464 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133303 8.072622 7.511671 8.386582 33 H 5.709779 4.911624 6.804988 6.148415 6.999031 34 H 7.048181 6.464201 8.264050 7.770596 8.588543 35 H 6.211561 4.667507 7.149906 5.852148 7.001047 36 H 7.676292 6.349123 8.732411 7.586796 8.698687 37 H 6.506696 5.546860 7.603059 6.796059 7.734559 38 H 6.924813 5.236927 7.774035 6.310424 7.511422 39 H 8.794838 7.002199 9.678295 8.076356 9.363717 40 H 11.139588 10.224125 12.374208 11.553815 12.569811 41 H 11.209318 9.477705 12.141175 10.556058 11.849043 42 H 9.172759 8.486743 10.285317 9.676669 10.519842 43 H 2.924133 4.318469 4.259328 5.319257 5.300020 44 H 9.621321 8.125574 10.326280 8.943156 10.019381 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314936 3.267283 0.000000 34 H 9.949132 2.606435 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730087 0.000000 36 H 9.976711 2.501384 4.709219 4.529976 1.776824 37 H 9.043337 2.479275 4.850796 4.872645 1.774743 38 H 8.676893 4.031684 2.579976 3.457966 3.467102 39 H 10.511519 4.295911 4.523059 4.587545 3.519176 40 H 13.926530 4.492678 6.144101 4.649960 6.461698 41 H 12.992834 5.783572 6.598872 6.127117 5.550916 42 H 11.790400 4.886856 3.595795 2.547120 6.814278 43 H 6.634990 5.148145 4.651359 5.356387 5.914040 44 H 10.994574 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913876 7.067261 6.678382 46 H 4.599323 5.561070 4.424098 5.957873 3.807772 47 H 2.672071 8.952576 7.694242 9.104407 8.170291 48 H 2.674057 8.040045 6.640402 8.296695 6.068984 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972040 4.807060 0.000000 39 H 3.126650 4.676646 2.427349 0.000000 40 H 4.968814 6.162077 6.053183 4.949699 0.000000 41 H 4.497177 6.266443 4.782463 2.502806 4.297324 42 H 6.390997 7.161928 4.508360 5.347393 4.613555 43 H 6.816738 5.600453 6.645065 8.327404 9.339366 44 H 7.239612 8.323978 3.672054 4.670915 7.088247 45 H 7.989396 6.720080 7.451807 9.301070 11.178766 46 H 5.514414 4.931911 4.326801 5.982570 9.464918 47 H 9.719777 8.518025 8.804433 10.736521 13.278718 48 H 7.830826 7.208452 6.398021 8.050648 11.895049 41 42 43 44 45 41 H 0.000000 42 H 6.216461 0.000000 43 H 10.468832 7.588599 0.000000 44 H 5.794830 4.163030 9.281439 0.000000 45 H 11.648700 9.217497 2.264307 10.098745 0.000000 46 H 8.457014 7.930579 4.785622 7.373460 4.294283 47 H 13.193123 11.100831 4.711443 11.255855 2.455788 48 H 10.499105 10.081638 6.340760 8.909166 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757881 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6975433364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 367 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3082 377. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 -0.000001402 -0.000001099 2 9 0.000000129 -0.000001124 -0.000000497 3 9 -0.000000030 0.000000357 -0.000000091 4 8 -0.000000148 0.000000603 0.000000120 5 7 -0.000000129 -0.000000778 0.000001345 6 7 0.000000219 0.000000016 -0.000000660 7 7 -0.000000103 0.000000118 0.000001608 8 7 -0.000000082 -0.000000427 0.000002130 9 7 -0.000000087 0.000001435 0.000000034 10 6 0.000000090 -0.000000088 0.000000125 11 6 -0.000000006 -0.000000038 -0.000000653 12 6 -0.000000055 -0.000000505 0.000000541 13 6 -0.000000049 0.000000106 -0.000000161 14 6 0.000000158 0.000000323 -0.000001349 15 6 0.000000117 -0.000000590 -0.000000533 16 6 -0.000000050 -0.000000606 0.000000135 17 6 -0.000000074 0.000000749 0.000000127 18 6 -0.000000103 -0.000000520 -0.000000691 19 6 0.000000303 -0.000000386 -0.000000053 20 6 -0.000000201 0.000000840 0.000000111 21 6 0.000000137 -0.000000998 0.000001689 22 6 0.000000347 -0.000001135 -0.000000721 23 6 -0.000000033 0.000000332 -0.000000362 24 6 0.000000117 -0.000000047 -0.000000445 25 6 -0.000000537 0.000000141 0.000002343 26 6 0.000000203 -0.000000435 -0.000000546 27 6 -0.000000084 0.000000742 -0.000000367 28 6 0.000000032 -0.000000079 -0.000000291 29 6 -0.000000085 0.000001043 -0.000000094 30 6 0.000000009 0.000000744 -0.000000313 31 6 -0.000000272 0.000001023 0.000000042 32 1 0.000000178 -0.000000623 -0.000000992 33 1 -0.000000017 -0.000000625 0.000000660 34 1 0.000000076 -0.000001230 0.000000355 35 1 0.000000024 0.000000935 -0.000001080 36 1 0.000000060 0.000000656 -0.000001283 37 1 0.000000132 0.000000346 -0.000001795 38 1 -0.000000112 0.000000666 0.000000810 39 1 -0.000000116 0.000001198 0.000000252 40 1 0.000000094 -0.000000884 -0.000000372 41 1 -0.000000182 0.000001390 0.000000179 42 1 -0.000000033 -0.000001429 0.000001506 43 1 0.000000273 -0.000001531 -0.000000873 44 1 -0.000000281 0.000000394 0.000002646 45 1 0.000000163 -0.000000947 -0.000000805 46 1 -0.000000072 0.000000932 -0.000000164 47 1 0.000000084 -0.000000286 -0.000000528 48 1 -0.000000198 0.000001624 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000733 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 0.000000049 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= 1.55D-11 DEPred=-1.57D-11 R=-9.87D-01 Trust test=-9.87D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.06164741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94466 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13260 -0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79618 0.00000 0.00000 0.00001 0.00001 -2.79617 D6 -0.71619 0.00000 0.00000 0.00001 0.00001 -0.71618 D7 1.40694 0.00000 0.00000 0.00001 0.00001 1.40695 D8 3.10187 0.00000 0.00000 0.00001 0.00001 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 1.08933 0.00000 0.00000 0.00001 0.00001 1.08935 D12 -3.13123 0.00000 0.00000 0.00001 0.00001 -3.13122 D13 2.09610 0.00000 0.00000 0.00003 0.00003 2.09613 D14 -2.10353 0.00000 0.00000 0.00003 0.00003 -2.10350 D15 -0.04091 0.00000 0.00000 0.00003 0.00003 -0.04088 D16 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00701 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10159 -0.00000 0.00000 -0.00001 -0.00001 -3.10160 D19 0.04682 -0.00000 0.00000 -0.00002 -0.00002 0.04680 D20 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 -0.00000 0.00000 -0.00000 -0.00000 -3.12479 D22 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D23 -3.13385 0.00000 0.00000 0.00001 0.00001 -3.13385 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00416 D25 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D30 -0.90734 0.00000 0.00000 0.00002 0.00002 -0.90732 D31 1.25610 0.00000 0.00000 0.00002 0.00002 1.25611 D32 -2.97755 0.00000 0.00000 0.00002 0.00002 -2.97753 D33 -2.97795 0.00000 0.00000 0.00001 0.00001 -2.97793 D34 -0.81451 0.00000 0.00000 0.00001 0.00001 -0.81450 D35 1.23503 0.00000 0.00000 0.00001 0.00001 1.23504 D36 1.18913 0.00000 0.00000 0.00002 0.00002 1.18915 D37 -2.93062 0.00000 0.00000 0.00002 0.00002 -2.93060 D38 -0.88108 0.00000 0.00000 0.00002 0.00002 -0.88106 D39 1.17210 -0.00000 0.00000 -0.00001 -0.00001 1.17209 D40 -0.91221 0.00000 0.00000 -0.00001 -0.00001 -0.91222 D41 -3.01295 0.00000 0.00000 -0.00001 -0.00001 -3.01296 D42 -3.05993 -0.00000 0.00000 -0.00001 -0.00001 -3.05994 D43 1.13894 -0.00000 0.00000 -0.00001 -0.00001 1.13893 D44 -0.96180 -0.00000 0.00000 -0.00001 -0.00001 -0.96181 D45 -0.95515 -0.00000 0.00000 -0.00001 -0.00001 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00001 -0.00001 -3.03948 D47 1.14298 0.00000 0.00000 -0.00001 -0.00001 1.14297 D48 -3.08548 0.00000 0.00000 -0.00000 -0.00000 -3.08549 D49 0.06268 -0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99718 0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 0.00000 0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 0.00000 0.00000 0.00001 0.00001 1.12465 D55 -0.97655 0.00000 0.00000 0.00001 0.00001 -0.97655 D56 -3.06771 0.00000 0.00000 0.00001 0.00001 -3.06771 D57 -1.06629 -0.00000 0.00000 0.00001 0.00001 -1.06628 D58 3.11570 -0.00000 0.00000 0.00001 0.00001 3.11571 D59 1.02454 -0.00000 0.00000 0.00001 0.00001 1.02455 D60 -3.11777 0.00000 0.00000 0.00001 0.00001 -3.11776 D61 1.06422 0.00000 0.00000 0.00001 0.00001 1.06423 D62 -1.02694 0.00000 0.00000 0.00001 0.00001 -1.02693 D63 1.93050 0.00000 0.00000 0.00004 0.00004 1.93054 D64 -1.23584 0.00000 0.00000 0.00004 0.00004 -1.23579 D65 -2.17804 0.00000 0.00000 0.00004 0.00004 -2.17800 D66 0.93881 0.00000 0.00000 0.00005 0.00005 0.93886 D67 -0.10805 0.00000 0.00000 0.00004 0.00004 -0.10801 D68 3.00880 0.00000 0.00000 0.00004 0.00004 3.00885 D69 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13456 D87 3.13830 -0.00000 0.00000 -0.00001 -0.00001 3.13829 D88 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03798 0.00000 0.00000 0.00003 0.00003 -3.03795 D90 0.10438 0.00000 0.00000 0.00003 0.00003 0.10441 D91 0.10925 0.00000 0.00000 0.00004 0.00004 0.10928 D92 -3.03158 0.00000 0.00000 0.00004 0.00004 -3.03154 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13594 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.646013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721304 2.571810 2 9 0 -3.563295 -1.081494 1.750268 3 9 0 -7.003164 -1.086589 -1.416418 4 8 0 -0.861112 0.262978 -1.266442 5 7 0 -2.108758 2.032585 0.713241 6 7 0 1.543371 -1.030793 0.240098 7 7 0 -1.804648 2.730415 -0.400570 8 7 0 -3.487902 3.731890 0.714478 9 7 0 8.626416 0.976698 -1.667245 10 6 0 -1.548770 -0.219178 -0.143096 11 6 0 -0.888397 -1.573961 0.260453 12 6 0 -1.411857 0.799732 1.011120 13 6 0 -3.027575 -0.455762 -0.472381 14 6 0 -0.801934 -2.522891 -0.935999 15 6 0 0.473201 -1.397071 0.874657 16 6 0 -3.961895 -0.872432 0.475519 17 6 0 -3.506037 -0.265243 -1.770074 18 6 0 2.642909 -0.977264 1.065330 19 6 0 -5.298930 -1.091070 0.190693 20 6 0 -4.839375 -0.472340 -2.107372 21 6 0 -3.115050 2.640427 1.360335 22 6 0 2.394469 -1.319108 2.371407 23 6 0 -5.715855 -0.882074 -1.115258 24 6 0 3.936034 -0.568145 0.499416 25 6 0 -2.661398 3.737618 -0.355517 26 6 0 5.118835 -0.609075 1.251257 27 6 0 3.995088 -0.122675 -0.828434 28 6 0 6.325082 -0.212471 0.699469 29 6 0 5.196963 0.275554 -1.390821 30 6 0 6.371517 0.234092 -0.628580 31 6 0 7.614800 0.643552 -1.201987 32 1 0 -1.536553 -2.017200 1.023374 33 1 0 -0.351196 1.024830 1.150425 34 1 0 -1.821681 0.405576 1.941197 35 1 0 -0.139631 -2.106803 -1.696433 36 1 0 -1.790453 -2.680109 -1.375171 37 1 0 -0.406744 -3.491437 -0.618864 38 1 0 -1.041918 1.220456 -1.327666 39 1 0 -2.795756 0.047102 -2.527380 40 1 0 -5.987952 -1.412705 0.962372 41 1 0 -5.199602 -0.321591 -3.118677 42 1 0 -3.531465 2.262222 2.283737 43 1 0 3.077074 -1.351444 3.208461 44 1 0 -2.680709 4.500092 -1.121988 45 1 0 5.103973 -0.961234 2.277591 46 1 0 3.079637 -0.093517 -1.408871 47 1 0 7.235620 -0.248702 1.288006 48 1 0 5.233691 0.620680 -2.418696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429943 0.000000 3 F 8.735249 4.675535 0.000000 4 O 4.608819 4.267310 6.290360 0.000000 5 N 5.067128 3.590068 6.182225 2.933815 0.000000 6 N 2.560281 5.325525 8.705770 3.118501 4.790218 7 N 5.927980 4.716947 6.528862 2.779971 1.349082 8 N 7.147275 4.924145 6.333682 4.780943 2.188533 9 N 9.349038 12.825935 15.767177 9.522775 11.046519 10 C 3.857090 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101153 6.359230 2.388828 3.834250 12 C 3.665071 2.951954 6.380742 2.403896 1.447180 13 C 5.008230 2.370380 4.134545 2.416750 2.905476 14 C 3.915690 4.113243 6.383496 2.806022 5.017981 15 C 1.748711 4.142413 7.825693 3.020010 4.295941 16 C 5.219829 1.351877 3.588121 3.733422 3.453947 17 C 6.246789 3.614188 3.609651 2.743772 3.660499 18 C 2.536636 6.244755 9.960811 4.387884 5.635734 19 C 6.524272 2.333408 2.342486 4.863220 4.495272 20 C 7.390013 4.108629 2.353020 4.132122 4.656906 21 C 5.947544 3.769040 6.059574 4.199102 1.341949 22 C 1.711967 5.994766 10.134949 5.131837 5.853410 23 C 7.483949 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620242 11.117790 5.178961 6.583998 25 C 7.067940 5.335877 6.576429 4.017952 2.086814 26 C 4.704570 8.709281 12.421247 6.546683 7.714009 27 C 4.969549 8.043518 11.056058 4.891141 6.654235 28 C 6.078417 9.981952 13.523432 7.465403 8.727549 29 C 6.287438 9.404793 12.275960 6.059365 7.803063 30 C 6.763992 10.300008 13.462800 7.260759 8.772122 31 C 8.189152 11.689371 14.721557 8.484697 10.007251 32 H 2.771176 2.347681 6.058256 3.301316 4.101751 33 H 3.279911 3.887672 7.436092 2.584895 2.072613 34 H 3.390643 2.298054 6.352000 3.351414 2.058506 35 H 4.375467 4.965126 6.944591 2.514217 5.178660 36 H 4.786852 3.932799 5.450997 3.088245 5.164520 37 H 3.825519 4.624330 7.066268 3.836853 5.931793 38 H 5.200395 4.596737 6.392714 0.976322 2.441925 39 H 6.453561 4.490113 4.496863 2.319356 3.862089 40 H 6.927112 2.570884 2.606847 5.836095 5.194249 41 H 8.345642 5.192454 2.595332 4.753418 5.457019 42 H 5.849656 3.386153 6.079340 4.871503 2.131499 43 H 2.447903 6.803947 11.093731 6.175794 6.676124 44 H 8.004278 6.339000 7.069746 4.613560 3.127905 45 H 4.436944 8.684127 12.658759 7.045645 7.964523 46 H 4.894649 7.421913 10.131591 3.959404 5.995257 47 H 6.780631 10.840839 14.517539 8.505533 9.635975 48 H 7.110596 9.882541 12.395966 6.213073 8.106421 6 7 8 9 10 6 N 0.000000 7 N 5.076058 0.000000 8 N 6.944198 2.253803 0.000000 9 N 7.605097 10.653032 12.649917 0.000000 10 C 3.219766 2.971845 4.484038 10.357972 0.000000 11 C 2.491775 4.450182 5.925843 10.037607 1.560251 12 C 3.560712 2.423776 3.604929 10.390952 1.545683 13 C 4.661742 3.413565 4.376867 11.802337 1.533383 14 C 3.018281 5.374881 7.004340 10.083434 2.548245 15 C 1.296954 4.883742 6.482456 8.864026 2.551788 16 C 5.512572 4.289726 4.634819 12.902569 2.575382 17 C 5.488477 3.707321 4.706421 12.196287 2.545599 18 C 1.375811 5.972981 7.738609 6.862019 4.427772 19 C 6.842745 5.211846 5.178331 14.200101 3.864622 20 C 6.823631 4.730791 5.240694 13.550681 3.840645 21 C 6.036031 2.196824 1.321908 12.239128 3.590387 22 C 2.313000 6.458720 7.928447 7.772941 4.804342 23 C 7.386168 5.372001 5.440622 14.472749 4.330026 24 C 2.450739 6.681759 8.582038 5.392648 5.533324 25 C 6.385341 1.323068 1.352047 11.694360 4.115737 26 C 3.739550 7.862273 9.654431 4.830679 6.822991 27 C 2.824421 6.477664 8.557650 4.833366 5.586892 28 C 4.872928 8.715685 10.576051 3.508789 7.918807 29 C 4.208939 7.485285 9.581515 3.511291 6.877972 30 C 5.066115 8.551800 10.547347 2.591305 7.948088 31 C 6.461059 9.681078 11.682493 1.162248 9.264803 32 H 3.327529 4.963803 6.079080 10.931093 2.143288 33 H 2.940011 2.725276 4.166191 9.409522 2.157530 34 H 4.034906 3.299853 3.917332 11.068413 2.192960 35 H 2.782165 5.277330 7.149388 9.292600 2.821641 36 H 4.055085 5.497619 6.954257 11.043944 2.762716 37 H 3.255078 6.380692 7.965412 10.132192 3.498322 38 H 3.769579 1.929051 4.057153 9.677366 1.932007 39 H 5.258214 3.564517 4.956448 11.492171 2.703829 40 H 7.575510 6.043432 5.725256 15.040076 4.727885 41 H 7.566506 5.313055 5.835555 13.962485 4.710960 42 H 6.385481 3.225927 2.150441 12.848226 3.997242 43 H 3.356523 7.315592 8.669438 7.745189 5.823521 44 H 7.091461 2.102305 2.148093 11.855914 4.950861 45 H 4.102938 8.278276 9.914083 5.632489 7.118241 46 H 2.440839 5.731274 7.891445 5.654987 4.800014 47 H 5.840503 9.667102 11.452858 3.488471 8.900249 48 H 4.838906 7.619845 9.775612 3.493137 7.203159 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072693 0.000000 15 C 1.504156 2.897931 3.867300 2.484335 0.000000 16 C 3.159871 3.096077 1.394662 3.834286 4.483819 17 C 3.561997 3.640715 1.396149 3.620059 4.910191 18 C 3.670694 4.427389 5.898381 4.273315 2.218158 19 C 4.437438 4.399724 2.449967 4.852063 5.820562 20 C 4.736074 4.805314 2.440510 4.677371 6.162069 21 C 4.891707 2.531991 3.599012 6.106022 5.423359 22 C 3.911302 4.563767 6.183126 4.754473 2.436720 23 C 5.067114 5.086684 2.796763 5.183728 6.521457 24 C 4.933954 5.543723 7.031989 5.322574 3.580382 25 C 5.633456 3.472784 4.210959 6.556564 6.140364 26 C 6.164376 6.685233 8.328171 6.595627 4.727016 27 C 5.209638 5.785313 7.039568 5.365075 4.114400 28 C 7.353956 7.809090 9.428924 7.668582 5.973146 29 C 6.571074 7.051282 8.307911 6.635128 5.499453 30 C 7.534307 7.974300 9.425668 7.691155 6.301630 31 C 8.908448 9.295308 10.723850 8.996584 7.712264 32 H 1.094813 2.819717 2.626503 2.152796 2.108504 33 H 2.798991 1.093196 3.462464 4.140369 2.573185 34 H 2.759436 1.090117 2.832215 4.230137 3.107012 35 H 2.161937 4.171013 3.544638 1.090888 2.736748 36 H 2.170837 4.236392 2.700597 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771425 3.741291 39 H 3.746715 3.873321 2.128294 3.621144 4.934123 40 H 5.150160 5.083099 3.426089 5.633036 6.461767 41 H 5.619025 5.714858 3.426162 5.380454 7.020262 42 H 5.078956 2.872485 3.903528 6.380779 5.604755 43 H 4.946233 5.441173 7.184538 5.796166 3.496981 44 H 6.482103 4.455649 5.010269 7.272323 6.979275 45 H 6.352383 6.867385 8.598832 6.902584 4.858211 46 H 4.552323 5.179552 6.189206 4.603484 3.702332 47 H 8.295289 8.715201 10.415133 8.644097 6.871675 48 H 7.033793 7.480575 8.555430 6.964855 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631915 6.808526 0.000000 19 C 1.384410 2.782277 7.990666 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720245 4.288969 6.806527 4.479003 4.968663 22 C 6.648102 7.285496 1.372740 7.999743 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903824 7.786318 1.469629 9.254908 9.154907 25 C 4.861529 4.328658 7.237720 5.529118 5.053348 26 C 9.117608 9.145222 2.510049 10.482697 10.510235 27 C 8.097901 7.561342 2.478922 9.399743 8.933403 28 C 10.310557 10.136682 3.778513 11.668266 11.514816 29 C 9.417312 8.728030 3.758380 10.701991 10.089642 30 C 10.450972 9.955823 4.270741 11.773979 11.330047 31 C 11.795427 11.172360 5.699778 13.103926 12.536802 32 H 2.737320 3.840778 4.307102 3.963150 4.805913 33 H 4.134277 4.488500 3.602816 5.466095 5.744434 34 H 2.891718 4.130446 4.755202 4.170788 5.125244 35 H 4.566262 3.837897 4.079916 5.586710 4.992788 36 H 3.377560 2.988437 5.339515 4.157690 3.834878 37 H 4.549281 4.619440 4.296272 5.509140 5.565862 38 H 4.019692 2.911170 4.912672 5.076487 4.230152 39 H 3.350049 1.084237 6.598178 3.866424 2.150025 40 H 2.152632 3.865596 8.642451 1.083369 3.409815 41 H 3.841041 2.165656 8.912956 3.399102 1.084079 42 H 3.644307 4.777249 7.078254 4.330050 5.335757 43 H 7.566076 8.324842 2.218450 8.906860 9.576068 44 H 5.749564 4.879508 7.945231 6.311839 5.509619 45 H 9.243663 9.539406 2.743478 10.610956 10.878285 46 H 7.330812 6.597807 2.663345 8.588021 7.958779 47 H 11.244266 11.168497 4.655468 12.610655 12.545283 48 H 9.755238 8.808429 4.626447 10.985222 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859663 0.000000 23 C 5.029986 8.838845 0.000000 24 C 7.794479 2.538645 9.791051 0.000000 25 C 2.086570 7.652997 5.590032 7.924431 0.000000 26 C 8.852572 3.030026 11.093486 1.402127 9.055799 27 C 7.935962 3.772587 9.744812 1.401826 7.709365 28 C 9.883919 4.412453 12.195317 2.423649 9.872842 29 C 9.069236 4.954924 10.977506 2.423791 8.649369 30 C 9.987050 5.218167 12.148549 2.801345 9.692410 31 C 11.210828 6.623672 13.417951 4.230402 10.765222 32 H 4.929370 4.213959 4.829992 5.685376 6.023665 33 H 3.208287 3.810972 6.127738 4.619710 3.868348 34 H 2.646651 4.575536 5.115130 6.014827 4.133100 35 H 6.382252 4.856896 5.738641 4.878551 6.504969 36 H 6.127451 5.779510 4.325421 6.384913 6.556329 37 H 6.989414 4.637621 5.936484 5.353121 7.577074 38 H 3.679612 5.651661 5.129468 5.596188 3.147045 39 H 4.684188 7.266572 3.374083 7.406552 4.284267 40 H 4.983956 8.500536 2.161516 9.970612 6.271253 41 H 5.760249 9.423692 2.143443 9.829101 5.527631 42 H 1.081255 6.924615 5.119699 8.182807 3.146343 43 H 7.595591 1.080581 9.809713 2.947931 8.457574 44 H 3.131922 8.474923 6.178986 8.491011 1.081304 45 H 9.020291 2.734646 11.339593 2.163448 9.450579 46 H 7.315538 4.032620 8.835650 2.144818 6.981878 47 H 10.746565 5.075064 13.187780 3.407519 10.795502 48 H 9.384132 5.896528 11.128782 3.407726 8.735242 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133308 8.072624 7.511677 8.386586 33 H 5.709733 4.911500 6.804921 6.148285 6.998928 34 H 7.048141 6.464108 8.263995 7.770496 8.588460 35 H 6.211564 4.667557 7.149920 5.852201 7.001081 36 H 7.676299 6.349163 8.732427 7.586842 8.698719 37 H 6.506719 5.546946 7.603098 6.796151 7.734629 38 H 6.924803 5.236856 7.774010 6.310346 7.511368 39 H 8.794851 7.002199 9.678306 8.076355 9.363722 40 H 11.139569 10.224101 12.374186 11.553789 12.569786 41 H 11.209331 9.477716 12.141189 10.556071 11.849057 42 H 9.172680 8.486598 10.285209 9.676502 10.519694 43 H 2.924132 4.318465 4.259326 5.319252 5.300015 44 H 9.621267 8.125418 10.326191 8.942970 10.019232 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314824 3.267286 0.000000 34 H 9.949040 2.606442 1.780764 0.000000 35 H 8.242580 3.058884 4.237509 4.730083 0.000000 36 H 9.976748 2.501386 4.709211 4.529980 1.776824 37 H 9.043414 2.479272 4.850787 4.872645 1.774744 38 H 8.676829 4.031683 2.579981 3.457965 3.467097 39 H 10.511521 4.295904 4.523061 4.587538 3.519201 40 H 13.926503 4.492670 6.144099 4.649952 6.461723 41 H 12.992848 5.783564 6.598873 6.127108 5.550952 42 H 11.790233 4.886885 3.595782 2.547122 6.814299 43 H 6.634984 5.148144 4.651368 5.356387 5.914029 44 H 10.994399 6.956060 4.761087 5.185180 7.101981 45 H 4.581163 6.839934 5.913866 7.067249 6.678366 46 H 4.599323 5.561077 4.423947 5.957764 3.807847 47 H 2.672070 8.952577 7.694191 9.104363 8.170296 48 H 2.674057 8.040053 6.640250 8.296578 6.069054 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972024 4.807056 0.000000 39 H 3.126644 4.676651 2.427349 0.000000 40 H 4.968844 6.162087 6.053186 4.949699 0.000000 41 H 4.497190 6.266456 4.782465 2.502807 4.297323 42 H 6.391038 7.161953 4.508365 5.347418 4.613612 43 H 6.816733 5.600444 6.645089 8.327421 9.339345 44 H 7.239610 8.323977 3.672050 4.670919 7.088270 45 H 7.989387 6.720073 7.451820 9.301086 11.178748 46 H 5.514469 4.932021 4.326700 5.982564 9.464894 47 H 9.719786 8.518052 8.804419 10.736534 13.278697 48 H 7.830885 7.208565 6.397917 8.050641 11.895022 41 42 43 44 45 41 H 0.000000 42 H 6.216498 0.000000 43 H 10.468842 7.588576 0.000000 44 H 5.794844 4.163030 9.281451 0.000000 45 H 11.648712 9.217456 2.264310 10.098737 0.000000 46 H 8.457024 7.930418 4.785618 7.373271 4.294283 47 H 13.193139 11.100736 4.711442 11.255785 2.455789 48 H 10.499117 10.081444 6.340754 8.908930 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757865 0.0627449 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6986362694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2433 766. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000317 -0.000001358 -0.000000750 2 9 0.000000167 -0.000001198 -0.000000189 3 9 -0.000000079 0.000000359 -0.000000182 4 8 -0.000000063 0.000000670 0.000000371 5 7 0.000000015 -0.000000224 0.000001182 6 7 -0.000000134 -0.000000214 -0.000000500 7 7 -0.000000352 0.000000070 0.000001700 8 7 -0.000000295 -0.000000763 0.000002333 9 7 -0.000000263 0.000001326 0.000000129 10 6 -0.000000066 0.000000039 -0.000000062 11 6 0.000000265 -0.000000408 -0.000000848 12 6 0.000000085 -0.000000763 0.000000584 13 6 0.000000032 0.000000037 0.000000140 14 6 -0.000000015 0.000000605 -0.000001181 15 6 0.000000141 -0.000000167 -0.000000985 16 6 0.000000298 -0.000000365 -0.000000451 17 6 -0.000000120 0.000000772 0.000000085 18 6 0.000000361 -0.000000313 -0.000000527 19 6 -0.000000243 -0.000000451 -0.000000434 20 6 0.000000021 0.000000883 0.000000019 21 6 -0.000000267 -0.000000832 0.000001620 22 6 0.000000069 -0.000001163 -0.000000910 23 6 0.000000036 0.000000207 0.000000230 24 6 -0.000000033 -0.000000082 -0.000000540 25 6 0.000000126 -0.000000065 0.000002212 26 6 0.000000014 -0.000000341 -0.000000625 27 6 -0.000000015 0.000000579 -0.000000107 28 6 0.000000049 0.000000043 -0.000000642 29 6 -0.000000093 0.000001055 -0.000000104 30 6 -0.000000123 0.000000639 -0.000000038 31 6 0.000000102 0.000001169 -0.000000176 32 1 0.000000168 -0.000000703 -0.000000904 33 1 0.000000033 -0.000000686 0.000000596 34 1 0.000000090 -0.000001094 0.000000402 35 1 0.000000005 0.000000874 -0.000001088 36 1 0.000000064 0.000000608 -0.000001328 37 1 0.000000192 0.000000247 -0.000001857 38 1 -0.000000191 0.000000651 0.000000735 39 1 -0.000000197 0.000001209 0.000000226 40 1 0.000000179 -0.000000863 -0.000000337 41 1 -0.000000155 0.000001386 0.000000201 42 1 0.000000009 -0.000001488 0.000001522 43 1 0.000000241 -0.000001626 -0.000000869 44 1 -0.000000390 0.000000492 0.000002682 45 1 0.000000209 -0.000000969 -0.000000738 46 1 -0.000000107 0.000000937 -0.000000206 47 1 0.000000083 -0.000000306 -0.000000492 48 1 -0.000000168 0.000001584 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002682 RMS 0.000000734 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 0.000000057 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= 1.86D-11 DEPred=-2.65D-11 R=-7.05D-01 Trust test=-7.05D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.43443832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47986 0.52014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 -0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 -0.00000 0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96778 -0.00000 -0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 -0.00000 0.00000 1.87442 A21 1.94466 -0.00000 -0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 0.00000 1.94492 A26 1.90761 -0.00000 -0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 0.00000 2.10488 A29 2.02965 -0.00000 -0.00000 0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 -0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A38 2.18997 -0.00000 -0.00000 0.00000 -0.00000 2.18997 A39 2.08238 0.00000 -0.00000 0.00000 0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 -0.00000 0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.325715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721255 2.571821 2 9 0 -3.563304 -1.081506 1.750258 3 9 0 -7.003148 -1.086611 -1.416456 4 8 0 -0.861109 0.263011 -1.266421 5 7 0 -2.108789 2.032588 0.713267 6 7 0 1.543380 -1.030782 0.240099 7 7 0 -1.804676 2.730434 -0.400532 8 7 0 -3.487966 3.731866 0.714500 9 7 0 8.626442 0.976616 -1.667279 10 6 0 -1.548772 -0.219161 -0.143084 11 6 0 -0.888389 -1.573942 0.260458 12 6 0 -1.411875 0.799741 1.011142 13 6 0 -3.027572 -0.455754 -0.472382 14 6 0 -0.801921 -2.522865 -0.935999 15 6 0 0.473208 -1.397045 0.874662 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506025 -0.265231 -1.770078 18 6 0 2.642917 -0.977245 1.065332 19 6 0 -5.298926 -1.091088 0.190669 20 6 0 -4.839358 -0.472338 -2.107388 21 6 0 -3.115104 2.640404 1.360352 22 6 0 2.394473 -1.319068 2.371413 23 6 0 -5.715843 -0.882086 -1.115283 24 6 0 3.936045 -0.568145 0.499412 25 6 0 -2.661445 3.737621 -0.355482 26 6 0 5.118844 -0.609057 1.251258 27 6 0 3.995105 -0.122712 -0.828450 28 6 0 6.325094 -0.212473 0.699462 29 6 0 5.196984 0.275496 -1.390845 30 6 0 6.371535 0.234051 -0.628599 31 6 0 7.614822 0.643489 -1.202014 32 1 0 -1.536542 -2.017189 1.023377 33 1 0 -0.351217 1.024851 1.150453 34 1 0 -1.821699 0.405575 1.941213 35 1 0 -0.139624 -2.106767 -1.696433 36 1 0 -1.790439 -2.680090 -1.375169 37 1 0 -0.406721 -3.491409 -0.618871 38 1 0 -1.041924 1.220488 -1.327639 39 1 0 -2.795741 0.047126 -2.527376 40 1 0 -5.987951 -1.412734 0.962341 41 1 0 -5.199578 -0.321585 -3.118695 42 1 0 -3.531526 2.262181 2.283744 43 1 0 3.077078 -1.351397 3.208469 44 1 0 -2.680759 4.500103 -1.121945 45 1 0 5.103976 -0.961185 2.277603 46 1 0 3.079657 -0.093567 -1.408891 47 1 0 7.235629 -0.248690 1.288004 48 1 0 5.233717 0.620592 -2.418729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067108 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705770 3.118504 4.790246 7 N 5.927957 4.716943 6.528863 2.779975 1.349082 8 N 7.147256 4.924126 6.333656 4.780939 2.188533 9 N 9.349039 12.825963 15.767177 9.522791 11.046595 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665051 2.951953 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387881 5.635757 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947526 3.769021 6.059554 4.199098 1.341949 22 C 1.711967 5.994779 10.134953 5.131824 5.853410 23 C 7.483951 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620261 11.117792 5.178964 6.584039 25 C 7.067919 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546682 7.714039 27 C 4.969550 8.043542 11.056058 4.891157 6.654302 28 C 6.078417 9.981973 13.523433 7.465406 8.727592 29 C 6.287438 9.404819 12.275960 6.059383 7.803139 30 C 6.763993 10.300033 13.462801 7.260771 8.772186 31 C 8.189153 11.689397 14.721558 8.484711 10.007323 32 H 2.771178 2.347684 6.058262 3.301317 4.101747 33 H 3.279888 3.887673 7.436093 2.584892 2.072613 34 H 3.390625 2.298056 6.352006 3.351413 2.058505 35 H 4.375478 4.965121 6.944571 2.514219 5.178661 36 H 4.786860 3.932788 5.450982 3.088256 5.164519 37 H 3.825538 4.624330 7.066261 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849642 3.386127 6.079313 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175780 6.676122 44 H 8.004256 6.338990 7.069736 4.613561 3.127905 45 H 4.436945 8.684141 12.658762 7.045637 7.964535 46 H 4.894649 7.421938 10.131591 3.959429 5.995337 47 H 6.780631 10.840858 14.517541 8.505533 9.636011 48 H 7.110597 9.882569 12.395965 6.213098 8.106512 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653110 12.650026 0.000000 10 C 3.219776 2.971847 4.484031 10.357993 0.000000 11 C 2.491774 4.450185 5.925838 10.037606 1.560251 12 C 3.560737 2.423776 3.604928 10.391007 1.545683 13 C 4.661747 3.413566 4.376850 11.802351 1.533383 14 C 3.018270 5.374885 7.004330 10.083410 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289724 4.634798 12.902587 2.575382 17 C 5.488476 3.707324 4.706404 12.196290 2.545599 18 C 1.375811 5.972999 7.738639 6.862019 4.427777 19 C 6.842750 5.211845 5.178306 14.200114 3.864622 20 C 6.823628 4.730793 5.240672 13.550680 3.840644 21 C 6.036062 2.196824 1.321908 12.239225 3.590379 22 C 2.313000 6.458714 7.928454 7.772942 4.804339 23 C 7.386168 5.372002 5.440597 14.472754 4.330026 24 C 2.450739 6.681796 8.582092 5.392648 5.533336 25 C 6.385369 1.323068 1.352047 11.694458 4.115735 26 C 3.739550 7.862298 9.654475 4.830679 6.822998 27 C 2.824420 6.477733 8.557735 4.833367 5.586914 28 C 4.872928 8.715724 10.576113 3.508789 7.918818 29 C 4.208938 7.485364 9.581614 3.511291 6.877995 30 C 5.066115 8.551863 10.547435 2.591305 7.948106 31 C 6.461059 9.681149 11.682594 1.162248 9.264823 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940045 2.725272 4.166195 9.409585 2.157530 34 H 4.034930 3.299853 3.917332 11.068466 2.192961 35 H 2.782158 5.277336 7.149380 9.292578 2.821640 36 H 4.055078 5.497626 6.954243 11.043923 2.762719 37 H 3.255059 6.380696 7.965404 10.132148 3.498323 38 H 3.769590 1.929055 4.057151 9.677403 1.932008 39 H 5.258210 3.564523 4.956435 11.492170 2.703829 40 H 7.575517 6.043430 5.725229 15.040092 4.727884 41 H 7.566501 5.313059 5.835535 13.962477 4.710960 42 H 6.385512 3.225927 2.150441 12.848325 3.997232 43 H 3.356522 7.315583 8.669443 7.745192 5.823517 44 H 7.091488 2.102306 2.148093 11.856017 4.950860 45 H 4.102940 8.278281 9.914106 5.632489 7.118243 46 H 2.440837 5.731359 7.891540 5.654987 4.800041 47 H 5.840503 9.667133 11.452914 3.488472 8.900258 48 H 4.838904 7.619943 9.775731 3.493138 7.203187 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543755 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164376 6.685256 8.328176 6.595621 4.727016 27 C 5.209636 5.785365 7.039580 5.365050 4.114399 28 C 7.353955 7.809123 9.428931 7.668571 5.973146 29 C 6.571072 7.051339 8.307925 6.635101 5.499452 30 C 7.534306 7.974348 9.425680 7.691135 6.301630 31 C 8.908447 9.295360 10.723863 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078947 2.872485 3.903508 6.380764 5.604761 43 H 4.946233 5.441171 7.184538 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352385 6.867394 8.598834 6.902587 4.858213 46 H 4.552321 5.179615 6.189222 4.603451 3.702330 47 H 8.295289 8.715227 10.415139 8.644089 6.871675 48 H 7.033790 7.480642 8.555447 6.964821 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720225 4.288954 6.806557 4.478981 4.968646 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154905 25 C 4.861519 4.328651 7.237743 5.529106 5.053339 26 C 9.117619 9.145219 2.510049 10.482706 10.510232 27 C 8.097917 7.561344 2.478921 9.399754 8.933402 28 C 10.310570 10.136681 3.778513 11.668276 11.514813 29 C 9.417329 8.728033 3.758380 10.702003 10.089641 30 C 10.450988 9.955825 4.270742 11.773991 11.330045 31 C 11.795444 11.172363 5.699779 13.103939 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891721 4.130450 4.755223 4.170793 5.125248 35 H 4.566251 3.837882 4.079914 5.586695 4.992769 36 H 3.377548 2.988433 5.339511 4.157675 3.834869 37 H 4.549278 4.619436 4.296259 5.509136 5.565856 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644280 4.777230 7.078288 4.330020 5.335734 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749554 4.879503 7.945253 6.311828 5.509612 45 H 9.243671 9.539402 2.743478 10.610964 10.878282 46 H 7.330829 6.597812 2.663345 8.588032 7.958779 47 H 11.244277 11.168495 4.655468 12.610665 12.545279 48 H 9.755256 8.808434 4.626447 10.985235 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029966 8.838848 0.000000 24 C 7.794530 2.538645 9.791054 0.000000 25 C 2.086570 7.652997 5.590021 7.924477 0.000000 26 C 8.852614 3.030026 11.093489 1.402127 9.055833 27 C 7.936040 3.772588 9.744816 1.401826 7.709444 28 C 9.883977 4.412454 12.195320 2.423649 9.872893 29 C 9.069326 4.954925 10.977509 2.423791 8.649462 30 C 9.987130 5.218168 12.148552 2.801346 9.692488 31 C 11.210919 6.623674 13.417955 4.230403 10.765312 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208292 3.810972 6.127738 4.619751 3.868348 34 H 2.646651 4.575540 5.115135 6.014859 4.133100 35 H 6.382245 4.856901 5.738623 4.878541 6.504967 36 H 6.127436 5.779512 4.325408 6.384903 6.556327 37 H 6.989406 4.637624 5.936478 5.353096 7.577072 38 H 3.679610 5.651650 5.129467 5.596203 3.147045 39 H 4.684177 7.266563 3.374083 7.406547 4.284264 40 H 4.983933 8.500546 2.161516 9.970623 6.271240 41 H 5.760232 9.423687 2.143443 9.829094 5.527623 42 H 1.081255 6.924630 5.119672 8.182860 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474921 6.178976 8.491056 1.081304 45 H 9.020314 2.734646 11.339595 2.163448 9.450592 46 H 7.315624 4.032621 8.835654 2.144818 6.981971 47 H 10.746617 5.075064 13.187783 3.407519 10.795546 48 H 9.384237 5.896529 11.128786 3.407726 8.735356 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709762 4.911565 6.804960 6.148354 6.998985 34 H 7.048166 6.464157 8.264027 7.770549 8.588506 35 H 6.211561 4.667532 7.149911 5.852174 7.001063 36 H 7.676294 6.349143 8.732417 7.586819 8.698702 37 H 6.506704 5.546901 7.603075 6.796103 7.734591 38 H 6.924810 5.236892 7.774025 6.310386 7.511397 39 H 8.794845 7.002199 9.678300 8.076354 9.363719 40 H 11.139580 10.224113 12.374198 11.553803 12.569800 41 H 11.209324 9.477709 12.141181 10.556063 11.849049 42 H 9.172728 8.486675 10.285272 9.676591 10.519776 43 H 2.924133 4.318467 4.259327 5.319254 5.300018 44 H 9.621300 8.125498 10.326242 8.943067 10.019312 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314885 3.267285 0.000000 34 H 9.949090 2.606439 1.780764 0.000000 35 H 8.242559 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043372 2.479274 4.850792 4.872646 1.774743 38 H 8.676863 4.031684 2.579978 3.457965 3.467100 39 H 10.511520 4.295908 4.523060 4.587541 3.519187 40 H 13.926518 4.492675 6.144100 4.649956 6.461709 41 H 12.992840 5.783568 6.598872 6.127112 5.550932 42 H 11.790325 4.886870 3.595790 2.547121 6.814288 43 H 6.634987 5.148145 4.651364 5.356388 5.914035 44 H 10.994493 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913877 7.067260 6.678372 46 H 4.599323 5.561074 4.424024 5.957820 3.807810 47 H 2.672071 8.952576 7.694223 9.104391 8.170292 48 H 2.674057 8.040049 6.640329 8.296639 6.069019 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968828 6.162082 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391015 7.161940 4.508362 5.347404 4.613580 43 H 6.816736 5.600449 6.645076 8.327411 9.339357 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989390 6.720072 7.451815 9.301078 11.178759 46 H 5.514442 4.931966 4.326750 5.982566 9.464906 47 H 9.719780 8.518034 8.804428 10.736527 13.278709 48 H 7.830855 7.208507 6.397970 8.050643 11.895036 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468837 7.588591 0.000000 44 H 5.794837 4.163030 9.281445 0.000000 45 H 11.648706 9.217485 2.264309 10.098748 0.000000 46 H 8.457018 7.930501 4.785620 7.373366 4.294283 47 H 13.193131 11.100793 4.711443 11.255828 2.455789 48 H 10.499109 10.081545 6.340757 8.909051 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979972842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2530 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 -0.000001349 -0.000000895 2 9 0.000000157 -0.000001157 -0.000000358 3 9 -0.000000014 0.000000364 -0.000000114 4 8 -0.000000092 0.000000647 0.000000251 5 7 -0.000000002 -0.000000534 0.000001186 6 7 0.000000098 0.000000009 -0.000000569 7 7 -0.000000238 0.000000116 0.000001701 8 7 -0.000000144 -0.000000470 0.000002266 9 7 -0.000000149 0.000001415 0.000000072 10 6 0.000000015 0.000000002 -0.000000002 11 6 0.000000093 -0.000000191 -0.000000740 12 6 -0.000000022 -0.000000607 0.000000572 13 6 0.000000006 0.000000076 -0.000000024 14 6 0.000000091 0.000000442 -0.000001276 15 6 0.000000162 -0.000000511 -0.000000760 16 6 0.000000064 -0.000000513 -0.000000103 17 6 -0.000000129 0.000000747 0.000000071 18 6 0.000000081 -0.000000449 -0.000000655 19 6 0.000000077 -0.000000409 -0.000000225 20 6 -0.000000101 0.000000857 0.000000101 21 6 -0.000000078 -0.000000991 0.000001706 22 6 0.000000239 -0.000001169 -0.000000851 23 6 -0.000000019 0.000000287 -0.000000146 24 6 0.000000056 -0.000000055 -0.000000477 25 6 -0.000000253 -0.000000029 0.000002198 26 6 0.000000079 -0.000000408 -0.000000587 27 6 -0.000000054 0.000000670 -0.000000239 28 6 0.000000040 -0.000000053 -0.000000374 29 6 -0.000000162 0.000001049 -0.000000128 30 6 -0.000000072 0.000000701 -0.000000199 31 6 -0.000000065 0.000001079 -0.000000071 32 1 0.000000159 -0.000000647 -0.000000949 33 1 0.000000011 -0.000000661 0.000000630 34 1 0.000000083 -0.000001183 0.000000398 35 1 0.000000021 0.000000911 -0.000001088 36 1 0.000000064 0.000000640 -0.000001296 37 1 0.000000157 0.000000310 -0.000001816 38 1 -0.000000154 0.000000629 0.000000780 39 1 -0.000000154 0.000001199 0.000000252 40 1 0.000000124 -0.000000872 -0.000000357 41 1 -0.000000166 0.000001385 0.000000196 42 1 -0.000000009 -0.000001456 0.000001521 43 1 0.000000256 -0.000001576 -0.000000864 44 1 -0.000000329 0.000000446 0.000002662 45 1 0.000000190 -0.000000956 -0.000000785 46 1 -0.000000068 0.000000938 -0.000000174 47 1 0.000000100 -0.000000295 -0.000000512 48 1 -0.000000177 0.000001619 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000022 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -2.32D-11 DEPred=-2.33D-11 R= 9.97D-01 Trust test= 9.97D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.13071745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-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 3.30459 0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 -0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.617960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721302 2.571811 2 9 0 -3.563296 -1.081490 1.750269 3 9 0 -7.003164 -1.086590 -1.416419 4 8 0 -0.861112 0.262978 -1.266442 5 7 0 -2.108759 2.032585 0.713240 6 7 0 1.543371 -1.030792 0.240098 7 7 0 -1.804649 2.730415 -0.400570 8 7 0 -3.487904 3.731889 0.714476 9 7 0 8.626416 0.976698 -1.667246 10 6 0 -1.548770 -0.219177 -0.143095 11 6 0 -0.888396 -1.573961 0.260454 12 6 0 -1.411857 0.799733 1.011120 13 6 0 -3.027575 -0.455762 -0.472381 14 6 0 -0.801934 -2.522891 -0.935997 15 6 0 0.473202 -1.397069 0.874658 16 6 0 -3.961895 -0.872430 0.475520 17 6 0 -3.506036 -0.265245 -1.770075 18 6 0 2.642909 -0.977264 1.065330 19 6 0 -5.298930 -1.091069 0.190693 20 6 0 -4.839374 -0.472343 -2.107373 21 6 0 -3.115052 2.640427 1.360334 22 6 0 2.394469 -1.319107 2.371407 23 6 0 -5.715854 -0.882075 -1.115258 24 6 0 3.936034 -0.568146 0.499416 25 6 0 -2.661400 3.737617 -0.355519 26 6 0 5.118837 -0.609082 1.251254 27 6 0 3.995087 -0.122669 -0.828432 28 6 0 6.325083 -0.212477 0.699467 29 6 0 5.196962 0.275559 -1.390819 30 6 0 6.371517 0.234092 -0.628580 31 6 0 7.614800 0.643552 -1.201987 32 1 0 -1.536552 -2.017199 1.023375 33 1 0 -0.351196 1.024832 1.150425 34 1 0 -1.821680 0.405578 1.941197 35 1 0 -0.139631 -2.106802 -1.696432 36 1 0 -1.790453 -2.680110 -1.375169 37 1 0 -0.406743 -3.491437 -0.618863 38 1 0 -1.041918 1.220456 -1.327666 39 1 0 -2.795754 0.047099 -2.527380 40 1 0 -5.987952 -1.412702 0.962372 41 1 0 -5.199600 -0.321595 -3.118679 42 1 0 -3.531467 2.262221 2.283736 43 1 0 3.077075 -1.351444 3.208461 44 1 0 -2.680712 4.500092 -1.121990 45 1 0 5.103975 -0.961246 2.277587 46 1 0 3.079635 -0.093507 -1.408867 47 1 0 7.235622 -0.248713 1.288002 48 1 0 5.233689 0.620690 -2.418692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429944 0.000000 3 F 8.735249 4.675535 0.000000 4 O 4.608819 4.267310 6.290360 0.000000 5 N 5.067129 3.590066 6.182225 2.933815 0.000000 6 N 2.560281 5.325527 8.705770 3.118501 4.790219 7 N 5.927980 4.716945 6.528861 2.779971 1.349082 8 N 7.147275 4.924142 6.333680 4.780943 2.188533 9 N 9.349038 12.825936 15.767176 9.522775 11.046520 10 C 3.857090 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101155 6.359230 2.388828 3.834250 12 C 3.665071 2.951954 6.380743 2.403896 1.447180 13 C 5.008230 2.370380 4.134545 2.416750 2.905476 14 C 3.915690 4.113244 6.383495 2.806022 5.017981 15 C 1.748711 4.142414 7.825693 3.020010 4.295940 16 C 5.219829 1.351877 3.588121 3.733422 3.453946 17 C 6.246789 3.614188 3.609651 2.743772 3.660500 18 C 2.536637 6.244756 9.960811 4.387884 5.635735 19 C 6.524273 2.333408 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132122 4.656907 21 C 5.947544 3.769037 6.059573 4.199102 1.341949 22 C 1.711967 5.994767 10.134949 5.131837 5.853411 23 C 7.483949 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620243 11.117790 5.178961 6.583999 25 C 7.067941 5.335874 6.576427 4.017952 2.086814 26 C 4.704570 8.709283 12.421248 6.546684 7.714013 27 C 4.969549 8.043518 11.056057 4.891140 6.654232 28 C 6.078417 9.981954 13.523432 7.465404 8.727553 29 C 6.287438 9.404793 12.275959 6.059364 7.803061 30 C 6.763992 10.300009 13.462799 7.260759 8.772123 31 C 8.189152 11.689372 14.721557 8.484697 10.007252 32 H 2.771176 2.347683 6.058256 3.301317 4.101751 33 H 3.279912 3.887672 7.436092 2.584895 2.072613 34 H 3.390642 2.298054 6.352001 3.351414 2.058506 35 H 4.375467 4.965127 6.944589 2.514217 5.178659 36 H 4.786852 3.932800 5.450996 3.088245 5.164520 37 H 3.825519 4.624332 7.066268 3.836853 5.931793 38 H 5.200396 4.596737 6.392714 0.976322 2.441925 39 H 6.453560 4.490113 4.496863 2.319355 3.862090 40 H 6.927113 2.570883 2.606847 5.836095 5.194248 41 H 8.345642 5.192454 2.595332 4.753418 5.457020 42 H 5.849656 3.386149 6.079339 4.871502 2.131500 43 H 2.447903 6.803949 11.093731 6.175794 6.676125 44 H 8.004279 6.338997 7.069745 4.613561 3.127905 45 H 4.436944 8.684129 12.658760 7.045646 7.964530 46 H 4.894648 7.421912 10.131589 3.959401 5.995251 47 H 6.780631 10.840841 14.517540 8.505535 9.635981 48 H 7.110596 9.882540 12.395964 6.213070 8.106417 6 7 8 9 10 6 N 0.000000 7 N 5.076059 0.000000 8 N 6.944199 2.253803 0.000000 9 N 7.605097 10.653033 12.649919 0.000000 10 C 3.219766 2.971845 4.484038 10.357972 0.000000 11 C 2.491775 4.450182 5.925843 10.037607 1.560251 12 C 3.560712 2.423776 3.604929 10.390952 1.545683 13 C 4.661742 3.413565 4.376865 11.802337 1.533383 14 C 3.018280 5.374881 7.004339 10.083434 2.548245 15 C 1.296954 4.883742 6.482456 8.864026 2.551788 16 C 5.512573 4.289725 4.634816 12.902570 2.575382 17 C 5.488476 3.707322 4.706421 12.196286 2.545599 18 C 1.375811 5.972983 7.738610 6.862019 4.427772 19 C 6.842745 5.211845 5.178328 14.200101 3.864623 20 C 6.823630 4.730791 5.240693 13.550681 3.840645 21 C 6.036032 2.196824 1.321908 12.239130 3.590386 22 C 2.313000 6.458721 7.928448 7.772941 4.804342 23 C 7.386167 5.372000 5.440620 14.472749 4.330026 24 C 2.450739 6.681761 8.582040 5.392648 5.533324 25 C 6.385342 1.323068 1.352047 11.694362 4.115737 26 C 3.739549 7.862278 9.654437 4.830679 6.822992 27 C 2.824421 6.477661 8.557648 4.833366 5.586891 28 C 4.872928 8.715690 10.576057 3.508789 7.918808 29 C 4.208939 7.485283 9.581513 3.511291 6.877971 30 C 5.066115 8.551802 10.547349 2.591305 7.948088 31 C 6.461059 9.681079 11.682496 1.162248 9.264803 32 H 3.327529 4.963803 6.079080 10.931093 2.143289 33 H 2.940011 2.725276 4.166192 9.409522 2.157530 34 H 4.034906 3.299853 3.917332 11.068413 2.192960 35 H 2.782166 5.277330 7.149387 9.292600 2.821641 36 H 4.055086 5.497620 6.954257 11.043945 2.762717 37 H 3.255078 6.380692 7.965411 10.132191 3.498323 38 H 3.769579 1.929052 4.057153 9.677367 1.932007 39 H 5.258213 3.564519 4.956449 11.492170 2.703828 40 H 7.575511 6.043431 5.725252 15.040076 4.727885 41 H 7.566505 5.313056 5.835556 13.962484 4.710960 42 H 6.385482 3.225927 2.150441 12.848228 3.997241 43 H 3.356522 7.315594 8.669440 7.745189 5.823521 44 H 7.091462 2.102305 2.148093 11.855917 4.950861 45 H 4.102938 8.278284 9.914092 5.632489 7.118244 46 H 2.440839 5.731268 7.891439 5.654987 4.800011 47 H 5.840503 9.667109 11.452866 3.488472 8.900251 48 H 4.838906 7.619840 9.775607 3.493138 7.203157 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899115 3.072693 0.000000 15 C 1.504156 2.897931 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834287 4.483820 17 C 3.561997 3.640715 1.396149 3.620058 4.910190 18 C 3.670693 4.427390 5.898382 4.273315 2.218157 19 C 4.437438 4.399724 2.449967 4.852063 5.820562 20 C 4.736073 4.805315 2.440510 4.677370 6.162068 21 C 4.891706 2.531991 3.599011 6.106022 5.423358 22 C 3.911301 4.563768 6.183126 4.754473 2.436720 23 C 5.067114 5.086685 2.796763 5.183727 6.521457 24 C 4.933953 5.543723 7.031989 5.322573 3.580381 25 C 5.633456 3.472783 4.210958 6.556564 6.140364 26 C 6.164376 6.685236 8.328172 6.595625 4.727016 27 C 5.209638 5.785310 7.039567 5.365076 4.114400 28 C 7.353955 7.809093 9.428925 7.668581 5.973146 29 C 6.571074 7.051280 8.307910 6.635129 5.499453 30 C 7.534307 7.974301 9.425668 7.691154 6.301630 31 C 8.908448 9.295309 10.723850 8.996584 7.712264 32 H 1.094813 2.819717 2.626503 2.152796 2.108504 33 H 2.798991 1.093196 3.462464 4.140369 2.573185 34 H 2.759436 1.090117 2.832215 4.230137 3.107012 35 H 2.161937 4.171012 3.544638 1.090888 2.736748 36 H 2.170837 4.236392 2.700596 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771425 3.741291 39 H 3.746714 3.873321 2.128294 3.621142 4.934122 40 H 5.150161 5.083099 3.426089 5.633037 6.461768 41 H 5.619024 5.714859 3.426162 5.380452 7.020261 42 H 5.078955 2.872485 3.903526 6.380778 5.604755 43 H 4.946233 5.441174 7.184538 5.796166 3.496981 44 H 6.482103 4.455649 5.010268 7.272323 6.979275 45 H 6.352382 6.867390 8.598834 6.902581 4.858211 46 H 4.552324 5.179547 6.189204 4.603487 3.702331 47 H 8.295289 8.715205 10.415135 8.644094 6.871674 48 H 7.033793 7.480571 8.555429 6.964857 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631915 6.808525 0.000000 19 C 1.384410 2.782277 7.990666 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720243 4.288969 6.806528 4.479001 4.968663 22 C 6.648103 7.285496 1.372740 7.999744 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903825 7.786318 1.469629 9.254908 9.154907 25 C 4.861527 4.328658 7.237721 5.529116 5.053348 26 C 9.117610 9.145222 2.510049 10.482699 10.510235 27 C 8.097901 7.561340 2.478921 9.399743 8.933402 28 C 10.310558 10.136682 3.778513 11.668267 11.514816 29 C 9.417312 8.728028 3.758380 10.701990 10.089641 30 C 10.450973 9.955822 4.270741 11.773979 11.330046 31 C 11.795427 11.172360 5.699778 13.103927 12.536802 32 H 2.737321 3.840778 4.307101 3.963151 4.805913 33 H 4.134277 4.488500 3.602817 5.466095 5.744434 34 H 2.891718 4.130447 4.755202 4.170789 5.125245 35 H 4.566262 3.837895 4.079916 5.586709 4.992786 36 H 3.377561 2.988436 5.339515 4.157690 3.834877 37 H 4.549283 4.619439 4.296271 5.509141 5.565861 38 H 4.019691 2.911170 4.912673 5.076486 4.230152 39 H 3.350049 1.084237 6.598178 3.866425 2.150025 40 H 2.152632 3.865596 8.642452 1.083369 3.409815 41 H 3.841041 2.165656 8.912956 3.399102 1.084079 42 H 3.644304 4.777249 7.078255 4.330047 5.335757 43 H 7.566077 8.324842 2.218450 8.906861 9.576068 44 H 5.749562 4.879509 7.945233 6.311837 5.509619 45 H 9.243665 9.539406 2.743478 10.610957 10.878285 46 H 7.330810 6.597805 2.663345 8.588019 7.958777 47 H 11.244267 11.168497 4.655468 12.610656 12.545283 48 H 9.755237 8.808427 4.626447 10.985221 10.136974 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029985 8.838845 0.000000 24 C 7.794481 2.538645 9.791051 0.000000 25 C 2.086570 7.652999 5.590031 7.924433 0.000000 26 C 8.852577 3.030026 11.093487 1.402127 9.055805 27 C 7.935960 3.772587 9.744812 1.401826 7.709363 28 C 9.883924 4.412453 12.195318 2.423649 9.872848 29 C 9.069234 4.954924 10.977505 2.423791 8.649367 30 C 9.987052 5.218167 12.148548 2.801345 9.692412 31 C 11.210830 6.623672 13.417951 4.230402 10.765224 32 H 4.929369 4.213959 4.829993 5.685375 6.023665 33 H 3.208288 3.810974 6.127738 4.619711 3.868348 34 H 2.646651 4.575536 5.115131 6.014827 4.133100 35 H 6.382251 4.856896 5.738640 4.878551 6.504968 36 H 6.127450 5.779510 4.325421 6.384913 6.556329 37 H 6.989414 4.637620 5.936484 5.353120 7.577074 38 H 3.679612 5.651662 5.129467 5.596189 3.147045 39 H 4.684189 7.266571 3.374083 7.406551 4.284269 40 H 4.983953 8.500537 2.161516 9.970612 6.271250 41 H 5.760249 9.423691 2.143443 9.829100 5.527632 42 H 1.081255 6.924617 5.119698 8.182808 3.146343 43 H 7.595593 1.080581 9.809713 2.947931 8.457576 44 H 3.131922 8.474925 6.178985 8.491014 1.081304 45 H 9.020299 2.734646 11.339594 2.163448 9.450588 46 H 7.315532 4.032620 8.835648 2.144818 6.981872 47 H 10.746572 5.075064 13.187781 3.407519 10.795510 48 H 9.384128 5.896527 11.128780 3.407726 8.735237 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133308 8.072624 7.511677 8.386586 33 H 5.709737 4.911497 6.804924 6.148283 6.998928 34 H 7.048144 6.464106 8.263996 7.770493 8.588460 35 H 6.211562 4.667559 7.149918 5.852202 7.001081 36 H 7.676297 6.349165 8.732425 7.586843 8.698719 37 H 6.506715 5.546947 7.603095 6.796152 7.734627 38 H 6.924806 5.236854 7.774013 6.310344 7.511368 39 H 8.794851 7.002198 9.678306 8.076353 9.363721 40 H 11.139570 10.224101 12.374187 11.553789 12.569786 41 H 11.209331 9.477714 12.141189 10.556069 11.849056 42 H 9.172685 8.486596 10.285214 9.676500 10.519695 43 H 2.924133 4.318465 4.259326 5.319252 5.300015 44 H 9.621273 8.125416 10.326197 8.942969 10.019234 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314824 3.267287 0.000000 34 H 9.949040 2.606443 1.780764 0.000000 35 H 8.242580 3.058884 4.237509 4.730083 0.000000 36 H 9.976748 2.501386 4.709212 4.529981 1.776824 37 H 9.043413 2.479272 4.850788 4.872645 1.774744 38 H 8.676830 4.031684 2.579981 3.457965 3.467097 39 H 10.511521 4.295903 4.523061 4.587539 3.519198 40 H 13.926503 4.492672 6.144100 4.649953 6.461724 41 H 12.992846 5.783563 6.598873 6.127109 5.550949 42 H 11.790234 4.886884 3.595783 2.547122 6.814298 43 H 6.634984 5.148144 4.651369 5.356387 5.914029 44 H 10.994401 6.956060 4.761087 5.185180 7.101980 45 H 4.581163 6.839933 5.913872 7.067253 6.678363 46 H 4.599323 5.561077 4.423941 5.957760 3.807851 47 H 2.672071 8.952576 7.694196 9.104366 8.170294 48 H 2.674057 8.040053 6.640246 8.296574 6.069056 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972024 4.807056 0.000000 39 H 3.126642 4.676649 2.427349 0.000000 40 H 4.968845 6.162088 6.053185 4.949699 0.000000 41 H 4.497188 6.266454 4.782464 2.502807 4.297323 42 H 6.391037 7.161952 4.508365 5.347418 4.613609 43 H 6.816733 5.600443 6.645090 8.327420 9.339346 44 H 7.239610 8.323977 3.672050 4.670921 7.088267 45 H 7.989384 6.720067 7.451824 9.301086 11.178750 46 H 5.514472 4.932025 4.326696 5.982562 9.464892 47 H 9.719784 8.518048 8.804422 10.736534 13.278698 48 H 7.830887 7.208568 6.397914 8.050639 11.895021 41 42 43 44 45 41 H 0.000000 42 H 6.216499 0.000000 43 H 10.468841 7.588578 0.000000 44 H 5.794845 4.163030 9.281454 0.000000 45 H 11.648712 9.217464 2.264311 10.098747 0.000000 46 H 8.457022 7.930413 4.785617 7.373265 4.294283 47 H 13.193138 11.100743 4.711443 11.255794 2.455789 48 H 10.499115 10.081440 6.340754 8.908925 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757866 0.0627449 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6986509109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2298 1764. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000001360 -0.000000831 2 9 0.000000192 -0.000001195 -0.000000153 3 9 -0.000000064 0.000000360 -0.000000178 4 8 -0.000000036 0.000000627 0.000000344 5 7 -0.000000181 -0.000000268 0.000001402 6 7 -0.000000095 -0.000000160 -0.000000592 7 7 -0.000000166 0.000000034 0.000001582 8 7 -0.000000299 -0.000000944 0.000002480 9 7 -0.000000253 0.000001323 0.000000117 10 6 -0.000000135 -0.000000006 -0.000000024 11 6 0.000000159 -0.000000330 -0.000000856 12 6 0.000000097 -0.000000799 0.000000592 13 6 -0.000000018 0.000000037 0.000000141 14 6 0.000000007 0.000000571 -0.000001193 15 6 0.000000078 -0.000000289 -0.000000881 16 6 0.000000202 -0.000000362 -0.000000619 17 6 -0.000000033 0.000000760 0.000000200 18 6 0.000000360 -0.000000373 -0.000000526 19 6 -0.000000112 -0.000000441 -0.000000364 20 6 -0.000000019 0.000000886 0.000000008 21 6 -0.000000212 -0.000000769 0.000001579 22 6 0.000000056 -0.000001161 -0.000000811 23 6 -0.000000009 0.000000192 0.000000252 24 6 0.000000014 -0.000000062 -0.000000529 25 6 0.000000003 0.000000082 0.000002200 26 6 0.000000043 -0.000000353 -0.000000601 27 6 -0.000000020 0.000000611 -0.000000165 28 6 0.000000062 0.000000026 -0.000000570 29 6 -0.000000094 0.000001046 -0.000000122 30 6 -0.000000116 0.000000644 -0.000000080 31 6 0.000000079 0.000001167 -0.000000151 32 1 0.000000186 -0.000000672 -0.000000932 33 1 0.000000020 -0.000000661 0.000000601 34 1 0.000000105 -0.000001085 0.000000365 35 1 0.000000009 0.000000879 -0.000001088 36 1 0.000000084 0.000000618 -0.000001309 37 1 0.000000184 0.000000266 -0.000001848 38 1 -0.000000190 0.000000685 0.000000739 39 1 -0.000000193 0.000001217 0.000000212 40 1 0.000000183 -0.000000862 -0.000000362 41 1 -0.000000176 0.000001394 0.000000156 42 1 0.000000061 -0.000001439 0.000001399 43 1 0.000000255 -0.000001602 -0.000000868 44 1 -0.000000368 0.000000502 0.000002643 45 1 0.000000203 -0.000000952 -0.000000736 46 1 -0.000000112 0.000000934 -0.000000212 47 1 0.000000084 -0.000000298 -0.000000495 48 1 -0.000000172 0.000001584 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002643 RMS 0.000000733 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 0.000000058 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= -3.87D-11 DEPred=-7.62D-12 R= 5.07D+00 Trust test= 5.07D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.52686982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96778 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94493 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 -0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12261 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 -0.00000 0.00000 -0.00001 -0.00001 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00001 -0.00001 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00001 -0.00001 1.40694 D8 3.10188 0.00000 0.00000 -0.00001 -0.00001 3.10187 D9 0.00170 0.00000 0.00000 0.00001 0.00001 0.00170 D10 -0.99421 -0.00000 0.00000 -0.00002 -0.00002 -0.99423 D11 1.08935 -0.00000 0.00000 -0.00002 -0.00002 1.08933 D12 -3.13122 -0.00000 0.00000 -0.00002 -0.00002 -3.13124 D13 2.09613 -0.00000 0.00000 -0.00004 -0.00004 2.09609 D14 -2.10350 -0.00000 0.00000 -0.00004 -0.00004 -2.10354 D15 -0.04088 -0.00000 0.00000 -0.00004 -0.00004 -0.04092 D16 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D17 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D18 -3.10160 0.00000 0.00000 0.00002 0.00002 -3.10158 D19 0.04680 0.00000 0.00000 0.00002 0.00002 0.04683 D20 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D21 -3.12479 0.00000 0.00000 0.00000 0.00000 -3.12479 D22 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 -0.00000 0.00000 -0.00001 -0.00001 -3.13385 D24 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D26 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D27 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90732 -0.00000 0.00000 -0.00002 -0.00002 -0.90734 D31 1.25611 -0.00000 0.00000 -0.00002 -0.00002 1.25609 D32 -2.97753 -0.00000 0.00000 -0.00002 -0.00002 -2.97755 D33 -2.97793 -0.00000 0.00000 -0.00002 -0.00002 -2.97795 D34 -0.81450 -0.00000 0.00000 -0.00002 -0.00002 -0.81452 D35 1.23504 -0.00000 0.00000 -0.00002 -0.00002 1.23502 D36 1.18915 -0.00000 0.00000 -0.00002 -0.00002 1.18913 D37 -2.93060 -0.00000 0.00000 -0.00002 -0.00002 -2.93062 D38 -0.88106 -0.00000 0.00000 -0.00002 -0.00002 -0.88108 D39 1.17209 0.00000 0.00000 0.00001 0.00001 1.17210 D40 -0.91222 -0.00000 0.00000 0.00001 0.00001 -0.91221 D41 -3.01296 -0.00000 0.00000 0.00001 0.00001 -3.01295 D42 -3.05994 0.00000 0.00000 0.00001 0.00001 -3.05993 D43 1.13893 0.00000 0.00000 0.00001 0.00001 1.13894 D44 -0.96180 0.00000 0.00000 0.00001 0.00001 -0.96180 D45 -0.95516 0.00000 0.00000 0.00001 0.00001 -0.95515 D46 -3.03948 -0.00000 0.00000 0.00001 0.00001 -3.03946 D47 1.14297 -0.00000 0.00000 0.00001 0.00001 1.14298 D48 -3.08549 -0.00000 0.00000 0.00000 0.00000 -3.08548 D49 0.06267 -0.00000 0.00000 0.00000 0.00000 0.06268 D50 1.13784 -0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 -0.00000 0.00000 0.00001 0.00001 -1.99718 D52 -0.97456 -0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 0.00000 0.00000 0.00000 0.00000 2.17360 D54 1.12465 0.00000 0.00000 -0.00001 -0.00001 1.12464 D55 -0.97655 0.00000 0.00000 -0.00001 -0.00001 -0.97656 D56 -3.06771 0.00000 0.00000 -0.00001 -0.00001 -3.06772 D57 -1.06628 -0.00000 0.00000 -0.00001 -0.00001 -1.06629 D58 3.11571 -0.00000 0.00000 -0.00001 -0.00001 3.11570 D59 1.02455 -0.00000 0.00000 -0.00001 -0.00001 1.02454 D60 -3.11776 -0.00000 0.00000 -0.00001 -0.00001 -3.11777 D61 1.06423 -0.00000 0.00000 -0.00001 -0.00001 1.06422 D62 -1.02693 -0.00000 0.00000 -0.00001 -0.00001 -1.02694 D63 1.93054 -0.00000 0.00000 -0.00005 -0.00005 1.93049 D64 -1.23579 -0.00000 0.00000 -0.00006 -0.00006 -1.23585 D65 -2.17800 -0.00000 0.00000 -0.00005 -0.00005 -2.17805 D66 0.93886 -0.00000 0.00000 -0.00006 -0.00006 0.93880 D67 -0.10801 -0.00000 0.00000 -0.00005 -0.00005 -0.10806 D68 3.00885 -0.00000 0.00000 -0.00006 -0.00006 3.00879 D69 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D70 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D71 3.13635 -0.00000 0.00000 0.00000 0.00000 3.13635 D72 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D73 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12895 -0.00000 0.00000 -0.00000 -0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D78 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 -0.00000 0.00000 -0.00001 -0.00001 -3.13456 D87 3.13829 0.00000 0.00000 0.00001 0.00001 3.13830 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03795 -0.00000 0.00000 -0.00004 -0.00004 -3.03798 D90 0.10442 -0.00000 0.00000 -0.00004 -0.00004 0.10438 D91 0.10929 -0.00000 0.00000 -0.00005 -0.00005 0.10924 D92 -3.03153 -0.00000 0.00000 -0.00005 -0.00005 -3.03158 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13594 -0.00000 0.00000 -0.00001 -0.00001 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 0.00000 0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00001 0.00001 3.13683 D106 -0.00276 0.00000 0.00000 0.00001 0.00001 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-4.329602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742534 -1.721188 2.571834 2 9 0 -3.563315 -1.081521 1.750245 3 9 0 -7.003125 -1.086642 -1.416507 4 8 0 -0.861105 0.263058 -1.266391 5 7 0 -2.108832 2.032592 0.713305 6 7 0 1.543392 -1.030766 0.240100 7 7 0 -1.804716 2.730461 -0.400478 8 7 0 -3.488056 3.731832 0.714534 9 7 0 8.626478 0.976500 -1.667325 10 6 0 -1.548774 -0.219136 -0.143068 11 6 0 -0.888379 -1.573916 0.260462 12 6 0 -1.411899 0.799754 1.011170 13 6 0 -3.027567 -0.455743 -0.472384 14 6 0 -0.801903 -2.522828 -0.936002 15 6 0 0.473216 -1.397010 0.874668 16 6 0 -3.961895 -0.872448 0.475491 17 6 0 -3.506009 -0.265213 -1.770083 18 6 0 2.642928 -0.977219 1.065334 19 6 0 -5.298921 -1.091111 0.190637 20 6 0 -4.839336 -0.472334 -2.107409 21 6 0 -3.115177 2.640372 1.360378 22 6 0 2.394478 -1.319013 2.371422 23 6 0 -5.715826 -0.882103 -1.115317 24 6 0 3.936060 -0.568144 0.499406 25 6 0 -2.661512 3.737625 -0.355431 26 6 0 5.118854 -0.609025 1.251261 27 6 0 3.995131 -0.122770 -0.828475 28 6 0 6.325109 -0.212470 0.699456 29 6 0 5.197014 0.275409 -1.390880 30 6 0 6.371561 0.233994 -0.628625 31 6 0 7.614854 0.643400 -1.202051 32 1 0 -1.536528 -2.017174 1.023378 33 1 0 -0.351246 1.024879 1.150489 34 1 0 -1.821721 0.405572 1.941236 35 1 0 -0.139614 -2.106716 -1.696435 36 1 0 -1.790421 -2.680063 -1.375170 37 1 0 -0.406688 -3.491369 -0.618883 38 1 0 -1.041934 1.220533 -1.327602 39 1 0 -2.795721 0.047160 -2.527372 40 1 0 -5.987948 -1.412773 0.962299 41 1 0 -5.199547 -0.321576 -3.118718 42 1 0 -3.531608 2.262123 2.283755 43 1 0 3.077081 -1.351334 3.208479 44 1 0 -2.680832 4.500119 -1.121883 45 1 0 5.103979 -0.961106 2.277623 46 1 0 3.079686 -0.093647 -1.408923 47 1 0 7.235640 -0.248665 1.288006 48 1 0 5.233755 0.620459 -2.418779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429957 0.000000 3 F 8.735259 4.675536 0.000000 4 O 4.608781 4.267309 6.290361 0.000000 5 N 5.067078 3.590051 6.182218 2.933816 0.000000 6 N 2.560281 5.325558 8.705769 3.118509 4.790285 7 N 5.927926 4.716936 6.528863 2.779979 1.349082 8 N 7.147229 4.924097 6.333620 4.780934 2.188533 9 N 9.349041 12.826000 15.767180 9.522813 11.046702 10 C 3.857064 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101159 6.359228 2.388828 3.834250 12 C 3.665024 2.951951 6.380745 2.403893 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905468 14 C 3.915715 4.113232 6.383468 2.806033 5.017981 15 C 1.748713 4.142433 7.825694 3.019996 4.295950 16 C 5.219834 1.351878 3.588121 3.733421 3.453934 17 C 6.246777 3.614188 3.609651 2.743774 3.660496 18 C 2.536637 6.244792 9.960815 4.387878 5.635788 19 C 6.524283 2.333409 2.342486 4.863221 4.495261 20 C 7.390008 4.108629 2.353020 4.132123 4.656902 21 C 5.947501 3.768993 6.059526 4.199092 1.341949 22 C 1.711967 5.994795 10.134957 5.131808 5.853411 23 C 7.483954 3.589501 1.337793 4.990244 4.984949 24 C 3.977823 7.620287 11.117794 5.178970 6.584095 25 C 7.067888 5.335849 6.576400 4.017951 2.086813 26 C 4.704571 8.709322 12.421251 6.546679 7.714077 27 C 4.969550 8.043575 11.056060 4.891182 6.654400 28 C 6.078418 9.982000 13.523435 7.465410 8.727649 29 C 6.287439 9.404854 12.275962 6.059411 7.803248 30 C 6.763994 10.300066 13.462803 7.260788 8.772274 31 C 8.189155 11.689433 14.721560 8.484732 10.007423 32 H 2.771182 2.347689 6.058268 3.301318 4.101742 33 H 3.279857 3.887675 7.436094 2.584886 2.072613 34 H 3.390599 2.298059 6.352014 3.351413 2.058505 35 H 4.375493 4.965114 6.944545 2.514223 5.178662 36 H 4.786872 3.932773 5.450962 3.088272 5.164517 37 H 3.825563 4.624330 7.066250 3.836859 5.931793 38 H 5.200351 4.596733 6.392712 0.976322 2.441929 39 H 6.453542 4.490114 4.496863 2.319359 3.862091 40 H 6.927129 2.570882 2.606849 5.836094 5.194236 41 H 8.345635 5.192453 2.595331 4.753419 5.457017 42 H 5.849619 3.386089 6.079276 4.871488 2.131499 43 H 2.447901 6.803977 11.093742 6.175762 6.676118 44 H 8.004226 6.338975 7.069718 4.613564 3.127904 45 H 4.436946 8.684159 12.658765 7.045626 7.964544 46 H 4.894650 7.421974 10.131593 3.959468 5.995454 47 H 6.780632 10.840883 14.517542 8.505533 9.636056 48 H 7.110598 9.882608 12.395967 6.213136 8.106643 6 7 8 9 10 6 N 0.000000 7 N 5.076120 0.000000 8 N 6.944271 2.253803 0.000000 9 N 7.605097 10.653220 12.650179 0.000000 10 C 3.219790 2.971850 4.484021 10.358024 0.000000 11 C 2.491774 4.450188 5.925830 10.037604 1.560252 12 C 3.560772 2.423776 3.604928 10.391082 1.545683 13 C 4.661754 3.413566 4.376827 11.802371 1.533382 14 C 3.018256 5.374892 7.004317 10.083378 2.548245 15 C 1.296953 4.883748 6.482464 8.864026 2.551787 16 C 5.512591 4.289720 4.634767 12.902613 2.575381 17 C 5.488475 3.707328 4.706380 12.196297 2.545598 18 C 1.375812 5.973025 7.738681 6.862020 4.427786 19 C 6.842757 5.211843 5.178271 14.200133 3.864622 20 C 6.823625 4.730796 5.240643 13.550681 3.840644 21 C 6.036103 2.196825 1.321907 12.239359 3.590369 22 C 2.313000 6.458708 7.928463 7.772945 4.804334 23 C 7.386170 5.372002 5.440562 14.472761 4.330025 24 C 2.450739 6.681848 8.582166 5.392649 5.533352 25 C 6.385407 1.323068 1.352048 11.694597 4.115731 26 C 3.739551 7.862330 9.654533 4.830679 6.823007 27 C 2.824418 6.477834 8.557857 4.833367 5.586944 28 C 4.872929 8.715776 10.576197 3.508789 7.918833 29 C 4.208937 7.485479 9.581757 3.511292 6.878028 30 C 5.066115 8.551953 10.547558 2.591306 7.948131 31 C 6.461059 9.681252 11.682735 1.162248 9.264852 32 H 3.327526 4.963802 6.079056 10.931087 2.143289 33 H 2.940091 2.725268 4.166201 9.409672 2.157530 34 H 4.034961 3.299853 3.917331 11.068538 2.192962 35 H 2.782147 5.277343 7.149369 9.292547 2.821638 36 H 4.055069 5.497636 6.954224 11.043894 2.762721 37 H 3.255032 6.380702 7.965392 10.132087 3.498324 38 H 3.769608 1.929062 4.057149 9.677456 1.932008 39 H 5.258206 3.564530 4.956419 11.492171 2.703830 40 H 7.575525 6.043425 5.725191 15.040113 4.727883 41 H 7.566494 5.313063 5.835507 13.962468 4.710959 42 H 6.385552 3.225927 2.150441 12.848460 3.997218 43 H 3.356522 7.315570 8.669450 7.745197 5.823510 44 H 7.091527 2.102306 2.148093 11.856165 4.950858 45 H 4.102942 8.278283 9.914130 5.632488 7.118243 46 H 2.440834 5.731486 7.891679 5.654988 4.800081 47 H 5.840504 9.667172 11.452986 3.488472 8.900268 48 H 4.838902 7.620087 9.775903 3.493139 7.203227 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072680 0.000000 15 C 1.504156 2.897941 3.867301 2.484335 0.000000 16 C 3.159873 3.096077 1.394661 3.834269 4.483829 17 C 3.561994 3.640717 1.396149 3.620042 4.910184 18 C 3.670694 4.427435 5.898391 4.273302 2.218158 19 C 4.437438 4.399726 2.449967 4.852040 5.820570 20 C 4.736070 4.805317 2.440510 4.677348 6.162063 21 C 4.891693 2.531991 3.598974 6.105999 5.423369 22 C 3.911302 4.563767 6.183125 4.754479 2.436720 23 C 5.067111 5.086687 2.796763 5.183702 6.521458 24 C 4.933952 5.543799 7.032006 5.322545 3.580381 25 C 5.633452 3.472783 4.210939 6.556560 6.140370 26 C 6.164377 6.685285 8.328182 6.595614 4.727017 27 C 5.209633 5.785440 7.039599 5.365014 4.114398 28 C 7.353955 7.809165 9.428941 7.668557 5.973147 29 C 6.571069 7.051419 8.307945 6.635063 5.499451 30 C 7.534304 7.974413 9.425696 7.691107 6.301629 31 C 8.908446 9.295432 10.723882 8.996531 7.712264 32 H 1.094813 2.819710 2.626512 2.152796 2.108504 33 H 2.798999 1.093196 3.462463 4.140382 2.573201 34 H 2.759438 1.090117 2.832223 4.230136 3.107025 35 H 2.161937 4.171019 3.544614 1.090888 2.736752 36 H 2.170837 4.236393 2.700584 1.093050 3.439774 37 H 2.163770 4.699070 4.013165 1.093083 2.718688 38 H 3.217836 2.404950 2.735697 3.771434 3.741284 39 H 3.746713 3.873324 2.128295 3.621133 4.934111 40 H 5.150160 5.083099 3.426088 5.633013 6.461778 41 H 5.619020 5.714861 3.426162 5.380431 7.020252 42 H 5.078934 2.872484 3.903480 6.380743 5.604766 43 H 4.946233 5.441166 7.184536 5.796174 3.496981 44 H 6.482103 4.455649 5.010253 7.272324 6.979281 45 H 6.352388 6.867401 8.598835 6.902594 4.858216 46 H 4.552317 5.179706 6.189245 4.603402 3.702328 47 H 8.295290 8.715260 10.415147 8.644081 6.871676 48 H 7.033786 7.480737 8.555473 6.964773 6.130229 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631936 6.808521 0.000000 19 C 1.384411 2.782277 7.990684 0.000000 20 C 2.757057 1.390845 8.142817 2.423864 0.000000 21 C 3.720196 4.288934 6.806598 4.478950 4.968622 22 C 6.648117 7.285486 1.372740 7.999760 8.550138 23 C 2.367919 2.385909 8.639042 1.386727 1.385782 24 C 7.903852 7.786317 1.469629 9.254929 9.154903 25 C 4.861502 4.328640 7.237776 5.529088 5.053326 26 C 9.117632 9.145217 2.510049 10.482717 10.510228 27 C 8.097939 7.561350 2.478921 9.399770 8.933402 28 C 10.310586 10.136680 3.778514 11.668289 11.514810 29 C 9.417353 8.728040 3.758380 10.702020 10.089642 30 C 10.451009 9.955828 4.270742 11.774007 11.330045 31 C 11.795468 11.172369 5.699780 13.103957 12.536801 32 H 2.737331 3.840787 4.307101 3.963161 4.805923 33 H 4.134279 4.488497 3.602877 5.466098 5.744432 34 H 2.891728 4.130456 4.755250 4.170801 5.125256 35 H 4.566237 3.837861 4.079910 5.586676 4.992744 36 H 3.377532 2.988428 5.339505 4.157655 3.834857 37 H 4.549275 4.619430 4.296242 5.509129 5.565846 38 H 4.019688 2.911168 4.912683 5.076484 4.230149 39 H 3.350049 1.084237 6.598166 3.866425 2.150024 40 H 2.152632 3.865596 8.642473 1.083369 3.409816 41 H 3.841040 2.165656 8.912944 3.399102 1.084079 42 H 3.644243 4.777205 7.078332 4.329980 5.335704 43 H 7.566092 8.324831 2.218450 8.906879 9.576062 44 H 5.749539 4.879494 7.945285 6.311811 5.509600 45 H 9.243680 9.539397 2.743479 10.610973 10.878278 46 H 7.330854 6.597822 2.663345 8.588049 7.958781 47 H 11.244291 11.168492 4.655468 12.610677 12.545275 48 H 9.755284 8.808445 4.626447 10.985254 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859682 0.000000 23 C 5.029938 8.838851 0.000000 24 C 7.794600 2.538646 9.791058 0.000000 25 C 2.086570 7.652996 5.590005 7.924541 0.000000 26 C 8.852669 3.030027 11.093492 1.402127 9.055877 27 C 7.936152 3.772589 9.744822 1.401826 7.709560 28 C 9.884054 4.412455 12.195324 2.423650 9.872963 29 C 9.069454 4.954927 10.977516 2.423792 8.649597 30 C 9.987241 5.218170 12.148558 2.801346 9.692599 31 C 11.211043 6.623676 13.417962 4.230404 10.765439 32 H 4.929344 4.213961 4.830004 5.685372 6.023655 33 H 3.208300 3.810972 6.127739 4.619807 3.868348 34 H 2.646650 4.575543 5.115142 6.014901 4.133099 35 H 6.382235 4.856908 5.738599 4.878528 6.504966 36 H 6.127416 5.779514 4.325389 6.384890 6.556324 37 H 6.989394 4.637628 5.936469 5.353063 7.577070 38 H 3.679608 5.651637 5.129465 5.596226 3.147047 39 H 4.684164 7.266552 3.374083 7.406542 4.284259 40 H 4.983900 8.500559 2.161516 9.970638 6.271219 41 H 5.760211 9.423680 2.143443 9.829086 5.527612 42 H 1.081255 6.924646 5.119636 8.182932 3.146343 43 H 7.595608 1.080581 9.809720 2.947933 8.457565 44 H 3.131922 8.474919 6.178960 8.491120 1.081304 45 H 9.020339 2.734646 11.339598 2.163449 9.450603 46 H 7.315751 4.032622 8.835661 2.144818 6.982109 47 H 10.746683 5.075065 13.187786 3.407519 10.795602 48 H 9.384388 5.896531 11.128793 3.407726 8.735524 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718732 2.451874 2.452962 1.429058 32 H 6.806535 6.133301 8.072622 7.511669 8.386581 33 H 5.709797 4.911658 6.805011 6.148451 6.999062 34 H 7.048195 6.464225 8.264069 7.770623 8.588567 35 H 6.211559 4.667495 7.149902 5.852135 7.001038 36 H 7.676289 6.349113 8.732405 7.586785 8.698678 37 H 6.506686 5.546837 7.603045 6.796034 7.734538 38 H 6.924819 5.236947 7.774045 6.310446 7.511440 39 H 8.794836 7.002200 9.678294 8.076357 9.363718 40 H 11.139594 10.224131 12.374215 11.553822 12.569819 41 H 11.209315 9.477703 12.141172 10.556056 11.849041 42 H 9.172787 8.486783 10.285353 9.676715 10.519887 43 H 2.924133 4.318470 4.259329 5.319258 5.300021 44 H 9.621344 8.125617 10.326313 8.943209 10.019428 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314969 3.267283 0.000000 34 H 9.949159 2.606434 1.780764 0.000000 35 H 8.242531 3.058884 4.237529 4.730087 0.000000 36 H 9.976701 2.501383 4.709222 4.529975 1.776824 37 H 9.043314 2.479276 4.850799 4.872646 1.774743 38 H 8.676913 4.031684 2.579974 3.457966 3.467103 39 H 10.511520 4.295913 4.523058 4.587548 3.519168 40 H 13.926539 4.492680 6.144101 4.649962 6.461691 41 H 12.992831 5.783573 6.598871 6.127120 5.550905 42 H 11.790450 4.886848 3.595799 2.547119 6.814272 43 H 6.634992 5.148146 4.651359 5.356387 5.914043 44 H 10.994628 6.956054 4.761086 5.185179 7.101983 45 H 4.581163 6.839938 5.913886 7.067269 6.678385 46 H 4.599324 5.561069 4.424136 5.957901 3.807755 47 H 2.672071 8.952575 7.694262 9.104424 8.170288 48 H 2.674058 8.040043 6.640442 8.296726 6.068967 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972045 4.807061 0.000000 39 H 3.126650 4.676643 2.427349 0.000000 40 H 4.968806 6.162075 6.053182 4.949699 0.000000 41 H 4.497173 6.266439 4.782463 2.502805 4.297324 42 H 6.390984 7.161921 4.508358 5.347386 4.613536 43 H 6.816739 5.600456 6.645059 8.327399 9.339372 44 H 7.239613 8.323978 3.672055 4.670914 7.088238 45 H 7.989397 6.720077 7.451808 9.301067 11.178772 46 H 5.514402 4.931885 4.326827 5.982572 9.464924 47 H 9.719773 8.518013 8.804441 10.736519 13.278725 48 H 7.830812 7.208423 6.398049 8.050650 11.895056 41 42 43 44 45 41 H 0.000000 42 H 6.216450 0.000000 43 H 10.468830 7.588607 0.000000 44 H 5.794827 4.163030 9.281438 0.000000 45 H 11.648697 9.217517 2.264307 10.098757 0.000000 46 H 8.457012 7.930620 4.785623 7.373509 4.294284 47 H 13.193120 11.100865 4.711444 11.255884 2.455788 48 H 10.499102 10.081691 6.340761 8.909230 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757886 0.0627439 0.0597816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6971348738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000003 Rot= 1.000000 0.000002 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3532 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3554 3041. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001322 -0.000001164 2 9 0.000000145 -0.000001120 -0.000000501 3 9 0.000000067 0.000000363 -0.000000038 4 8 -0.000000146 0.000000584 0.000000050 5 7 -0.000000207 -0.000000941 0.000001382 6 7 0.000000336 0.000000171 -0.000000757 7 7 0.000000085 0.000000253 0.000001616 8 7 0.000000048 -0.000000272 0.000002224 9 7 0.000000034 0.000001486 -0.000000030 10 6 0.000000134 -0.000000099 0.000000169 11 6 -0.000000105 0.000000091 -0.000000603 12 6 -0.000000081 -0.000000448 0.000000557 13 6 -0.000000035 0.000000136 -0.000000274 14 6 0.000000236 0.000000244 -0.000001418 15 6 0.000000135 -0.000000855 -0.000000375 16 6 -0.000000245 -0.000000674 0.000000232 17 6 -0.000000089 0.000000734 0.000000120 18 6 -0.000000264 -0.000000567 -0.000000787 19 6 0.000000471 -0.000000371 0.000000051 20 6 -0.000000266 0.000000823 0.000000181 21 6 0.000000170 -0.000001102 0.000001727 22 6 0.000000401 -0.000001199 -0.000000661 23 6 -0.000000100 0.000000368 -0.000000575 24 6 0.000000187 -0.000000010 -0.000000433 25 6 -0.000000805 0.000000064 0.000002206 26 6 0.000000308 -0.000000449 -0.000000519 27 6 -0.000000049 0.000000819 -0.000000511 28 6 0.000000063 -0.000000048 -0.000000352 29 6 0.000000076 0.000001021 -0.000000001 30 6 0.000000141 0.000000818 -0.000000470 31 6 -0.000000767 0.000000847 0.000000291 32 1 0.000000175 -0.000000589 -0.000001007 33 1 -0.000000039 -0.000000618 0.000000676 34 1 0.000000081 -0.000001275 0.000000349 35 1 0.000000024 0.000000947 -0.000001074 36 1 0.000000067 0.000000674 -0.000001262 37 1 0.000000111 0.000000383 -0.000001770 38 1 -0.000000094 0.000000652 0.000000832 39 1 -0.000000101 0.000001200 0.000000273 40 1 0.000000065 -0.000000891 -0.000000392 41 1 -0.000000186 0.000001390 0.000000179 42 1 -0.000000035 -0.000001415 0.000001480 43 1 0.000000300 -0.000001507 -0.000000855 44 1 -0.000000238 0.000000386 0.000002622 45 1 0.000000134 -0.000000934 -0.000000806 46 1 -0.000000060 0.000000920 -0.000000138 47 1 0.000000036 -0.000000278 -0.000000541 48 1 -0.000000230 0.000001609 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000000746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000085 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= 5.78D-11 DEPred=-4.33D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-9.85574757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50822 0.49178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 -0.00000 0.00000 0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 0.00000 1.85584 A18 1.91900 -0.00000 -0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 0.00000 -0.00000 0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94493 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 -0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 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0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 -0.00000 0.00000 2.10813 A59 2.25253 -0.00000 -0.00000 0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 -0.00000 0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 -0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 -0.00000 -0.00000 2.10878 A73 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.309247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721249 2.571820 2 9 0 -3.563304 -1.081508 1.750256 3 9 0 -7.003146 -1.086613 -1.416461 4 8 0 -0.861109 0.263017 -1.266418 5 7 0 -2.108793 2.032588 0.713273 6 7 0 1.543381 -1.030780 0.240098 7 7 0 -1.804681 2.730437 -0.400524 8 7 0 -3.487975 3.731862 0.714509 9 7 0 8.626446 0.976601 -1.667283 10 6 0 -1.548772 -0.219158 -0.143083 11 6 0 -0.888388 -1.573940 0.260456 12 6 0 -1.411876 0.799741 1.011145 13 6 0 -3.027571 -0.455752 -0.472383 14 6 0 -0.801919 -2.522860 -0.936002 15 6 0 0.473208 -1.397043 0.874661 16 6 0 -3.961895 -0.872440 0.475505 17 6 0 -3.506024 -0.265227 -1.770079 18 6 0 2.642917 -0.977242 1.065331 19 6 0 -5.298926 -1.091090 0.190666 20 6 0 -4.839357 -0.472335 -2.107390 21 6 0 -3.115110 2.640400 1.360358 22 6 0 2.394473 -1.319063 2.371413 23 6 0 -5.715841 -0.882087 -1.115287 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661453 3.737621 -0.355473 26 6 0 5.118842 -0.609043 1.251261 27 6 0 3.995110 -0.122728 -0.828456 28 6 0 6.325093 -0.212463 0.699465 29 6 0 5.196989 0.275476 -1.390852 30 6 0 6.371538 0.234044 -0.628602 31 6 0 7.614826 0.643478 -1.202018 32 1 0 -1.536541 -2.017188 1.023374 33 1 0 -0.351219 1.024852 1.150456 34 1 0 -1.821699 0.405572 1.941216 35 1 0 -0.139622 -2.106760 -1.696436 36 1 0 -1.790437 -2.680086 -1.375173 37 1 0 -0.406717 -3.491404 -0.618876 38 1 0 -1.041926 1.220494 -1.327635 39 1 0 -2.795740 0.047132 -2.527376 40 1 0 -5.987950 -1.412738 0.962336 41 1 0 -5.199576 -0.321581 -3.118697 42 1 0 -3.531532 2.262173 2.283749 43 1 0 3.077077 -1.351393 3.208469 44 1 0 -2.680769 4.500105 -1.121934 45 1 0 5.103973 -0.961157 2.277611 46 1 0 3.079663 -0.093593 -1.408901 47 1 0 7.235627 -0.248670 1.288011 48 1 0 5.233725 0.620559 -2.418741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608800 4.267309 6.290360 0.000000 5 N 5.067103 3.590060 6.182222 2.933816 0.000000 6 N 2.560281 5.325540 8.705769 3.118505 4.790250 7 N 5.927952 4.716942 6.528862 2.779975 1.349082 8 N 7.147251 4.924122 6.333653 4.780939 2.188533 9 N 9.349039 12.825966 15.767178 9.522794 11.046607 10 C 3.857077 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665047 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383483 2.806027 5.017981 15 C 1.748712 4.142422 7.825693 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960813 4.387881 5.635759 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656904 21 C 5.947521 3.769018 6.059552 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131823 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620263 11.117792 5.178965 6.584043 25 C 7.067914 5.335863 6.576414 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546680 7.714036 27 C 4.969550 8.043547 11.056060 4.891163 6.654318 28 C 6.078417 9.981974 13.523433 7.465405 8.727593 29 C 6.287439 9.404823 12.275962 6.059389 7.803156 30 C 6.763993 10.300035 13.462801 7.260773 8.772195 31 C 8.189153 11.689400 14.721559 8.484714 10.007334 32 H 2.771179 2.347684 6.058261 3.301317 4.101746 33 H 3.279883 3.887673 7.436093 2.584891 2.072613 34 H 3.390620 2.298056 6.352007 3.351413 2.058505 35 H 4.375479 4.965121 6.944569 2.514220 5.178661 36 H 4.786862 3.932787 5.450981 3.088257 5.164519 37 H 3.825541 4.624329 7.066260 3.836856 5.931793 38 H 5.200373 4.596735 6.392713 0.976322 2.441927 39 H 6.453551 4.490113 4.496863 2.319357 3.862090 40 H 6.927119 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849636 3.386123 6.079311 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175778 6.676120 44 H 8.004252 6.338987 7.069732 4.613562 3.127905 45 H 4.436945 8.684139 12.658761 7.045633 7.964525 46 H 4.894650 7.421945 10.131593 3.959439 5.995360 47 H 6.780631 10.840858 14.517540 8.505531 9.636008 48 H 7.110597 9.882575 12.395968 6.213106 8.106535 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653123 12.650043 0.000000 10 C 3.219778 2.971847 4.484030 10.357997 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391014 1.545683 13 C 4.661747 3.413565 4.376848 11.802354 1.533383 14 C 3.018269 5.374886 7.004329 10.083406 2.548246 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512581 4.289723 4.634794 12.902590 2.575382 17 C 5.488476 3.707324 4.706402 12.196292 2.545599 18 C 1.375811 5.973002 7.738642 6.862019 4.427778 19 C 6.842751 5.211844 5.178303 14.200116 3.864622 20 C 6.823628 4.730793 5.240670 13.550681 3.840644 21 C 6.036065 2.196824 1.321908 12.239239 3.590378 22 C 2.313000 6.458713 7.928453 7.772943 4.804338 23 C 7.386168 5.372001 5.440594 14.472755 4.330026 24 C 2.450739 6.681801 8.582098 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694475 4.115734 26 C 3.739551 7.862296 9.654474 4.830679 6.822997 27 C 2.824419 6.477750 8.557755 4.833366 5.586919 28 C 4.872929 8.715725 10.576116 3.508789 7.918818 29 C 4.208938 7.485383 9.581636 3.511291 6.878000 30 C 5.066115 8.551874 10.547448 2.591305 7.948109 31 C 6.461059 9.681162 11.682610 1.162248 9.264826 32 H 3.327528 4.963802 6.079068 10.931090 2.143288 33 H 2.940048 2.725272 4.166196 9.409594 2.157530 34 H 4.034932 3.299853 3.917332 11.068473 2.192961 35 H 2.782156 5.277337 7.149379 9.292574 2.821640 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255056 6.380697 7.965402 10.132141 3.498323 38 H 3.769593 1.929057 4.057151 9.677410 1.932008 39 H 5.258210 3.564523 4.956434 11.492171 2.703829 40 H 7.575517 6.043429 5.725225 15.040094 4.727884 41 H 7.566501 5.313059 5.835533 13.962477 4.710960 42 H 6.385514 3.225927 2.150441 12.848338 3.997230 43 H 3.356522 7.315581 8.669442 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856036 4.950860 45 H 4.102941 8.278271 9.914095 5.632488 7.118240 46 H 2.440836 5.731386 7.891568 5.654987 4.800049 47 H 5.840504 9.667129 11.452911 3.488472 8.900256 48 H 4.838903 7.619970 9.775761 3.493138 7.203194 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805316 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423363 22 C 3.911302 4.563765 6.183125 4.754476 2.436720 23 C 5.067113 5.086686 2.796763 5.183716 6.521458 24 C 4.933953 5.543759 7.031997 5.322560 3.580382 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164377 6.685254 8.328175 6.595623 4.727017 27 C 5.209636 5.785377 7.039584 5.365044 4.114399 28 C 7.353956 7.809123 9.428931 7.668572 5.973147 29 C 6.571071 7.051351 8.307929 6.635094 5.499452 30 C 7.534306 7.974354 9.425682 7.691132 6.301630 31 C 8.908447 9.295368 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619023 5.714860 3.426162 5.380444 7.020257 42 H 5.078945 2.872485 3.903506 6.380762 5.604760 43 H 4.946233 5.441168 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010261 7.272324 6.979278 45 H 6.352386 6.867386 8.598832 6.902593 4.858214 46 H 4.552320 5.179633 6.189228 4.603440 3.702330 47 H 8.295290 8.715224 10.415138 8.644092 6.871675 48 H 7.033789 7.480658 8.555453 6.964812 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288953 6.806559 4.478978 4.968644 22 C 6.648109 7.285491 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786318 1.469629 9.254918 9.154905 25 C 4.861516 4.328649 7.237746 5.529103 5.053337 26 C 9.117618 9.145219 2.510049 10.482706 10.510231 27 C 8.097920 7.561347 2.478921 9.399757 8.933404 28 C 10.310570 10.136681 3.778514 11.668276 11.514813 29 C 9.417333 8.728036 3.758380 10.702006 10.089643 30 C 10.450990 9.955826 4.270742 11.773992 11.330046 31 C 11.795446 11.172365 5.699779 13.103941 12.536802 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602844 5.466096 5.744433 34 H 2.891723 4.130451 4.755224 4.170794 5.125250 35 H 4.566250 3.837881 4.079913 5.586694 4.992768 36 H 3.377547 2.988433 5.339510 4.157674 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911169 4.912677 5.076485 4.230150 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644277 4.777229 7.078289 4.330017 5.335732 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749551 4.879501 7.945257 6.311825 5.509609 45 H 9.243669 9.539400 2.743479 10.610962 10.878280 46 H 7.330834 6.597816 2.663345 8.588036 7.958782 47 H 11.244276 11.168493 4.655468 12.610664 12.545278 48 H 9.755262 8.808439 4.626447 10.985239 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029964 8.838847 0.000000 24 C 7.794536 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590018 7.924483 0.000000 26 C 8.852612 3.030026 11.093488 1.402127 9.055831 27 C 7.936058 3.772588 9.744818 1.401826 7.709464 28 C 9.883979 4.412454 12.195320 2.423649 9.872896 29 C 9.069345 4.954926 10.977512 2.423791 8.649484 30 C 9.987141 5.218168 12.148553 2.801346 9.692501 31 C 11.210931 6.623674 13.417957 4.230402 10.765327 32 H 4.929357 4.213960 4.829998 5.685374 6.023660 33 H 3.208293 3.810971 6.127739 4.619756 3.868348 34 H 2.646651 4.575537 5.115136 6.014861 4.133100 35 H 6.382244 4.856902 5.738622 4.878540 6.504968 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989404 4.637625 5.936477 5.353094 7.577072 38 H 3.679610 5.651649 5.129466 5.596206 3.147046 39 H 4.684177 7.266562 3.374083 7.406547 4.284262 40 H 4.983930 8.500546 2.161516 9.970624 6.271236 41 H 5.760231 9.423686 2.143443 9.829094 5.527621 42 H 1.081255 6.924628 5.119670 8.182865 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457569 44 H 3.131922 8.474920 6.178973 8.491063 1.081304 45 H 9.020304 2.734645 11.339594 2.163448 9.450581 46 H 7.315649 4.032622 8.835657 2.144818 6.982000 47 H 10.746614 5.075064 13.187782 3.407519 10.795543 48 H 9.384263 5.896530 11.128789 3.407726 8.735387 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709759 4.911579 6.804960 6.148368 6.998992 34 H 7.048163 6.464167 8.264027 7.770559 8.588511 35 H 6.211564 4.667524 7.149912 5.852166 7.001060 36 H 7.676296 6.349137 8.732418 7.586812 8.698699 37 H 6.506707 5.546890 7.603075 6.796092 7.734585 38 H 6.924808 5.236903 7.774025 6.310397 7.511403 39 H 8.794844 7.002201 9.678300 8.076357 9.363720 40 H 11.139580 10.224116 12.374199 11.553806 12.569802 41 H 11.209323 9.477711 12.141181 10.556065 11.849049 42 H 9.172725 8.486691 10.285273 9.676608 10.519786 43 H 2.924132 4.318468 4.259327 5.319256 5.300018 44 H 9.621299 8.125520 10.326245 8.943091 10.019327 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314893 3.267285 0.000000 34 H 9.949096 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237518 4.730085 0.000000 36 H 9.976724 2.501385 4.709216 4.529978 1.776824 37 H 9.043365 2.479274 4.850792 4.872645 1.774743 38 H 8.676870 4.031684 2.579978 3.457966 3.467100 39 H 10.511521 4.295908 4.523059 4.587543 3.519186 40 H 13.926520 4.492675 6.144101 4.649957 6.461708 41 H 12.992840 5.783568 6.598872 6.127114 5.550930 42 H 11.790336 4.886867 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651362 5.356385 5.914036 44 H 10.994510 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913868 7.067252 6.678379 46 H 4.599323 5.561072 4.424046 5.957835 3.807797 47 H 2.672071 8.952576 7.694219 9.104387 8.170295 48 H 2.674057 8.040048 6.640348 8.296653 6.069008 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126647 4.676648 2.427348 0.000000 40 H 4.968826 6.162081 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782463 2.502806 4.297323 42 H 6.391013 7.161937 4.508362 5.347403 4.613577 43 H 6.816736 5.600450 6.645075 8.327410 9.339357 44 H 7.239611 8.323977 3.672053 4.670916 7.088255 45 H 7.989395 6.720081 7.451810 9.301076 11.178758 46 H 5.514432 4.931948 4.326768 5.982570 9.464910 47 H 9.719782 8.518038 8.804426 10.736526 13.278709 48 H 7.830846 7.208491 6.397986 8.050647 11.895040 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794835 4.163030 9.281444 0.000000 45 H 11.648705 9.217475 2.264307 10.098737 0.000000 46 H 8.457020 7.930523 4.785621 7.373397 4.294283 47 H 13.193129 11.100790 4.711443 11.255825 2.455788 48 H 10.499111 10.081569 6.340758 8.909085 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979627782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1622 967. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000001416 -0.000000967 2 9 0.000000160 -0.000001167 -0.000000297 3 9 -0.000000026 0.000000359 -0.000000122 4 8 -0.000000128 0.000000625 0.000000211 5 7 -0.000000106 -0.000000498 0.000001289 6 7 0.000000093 -0.000000140 -0.000000619 7 7 -0.000000217 0.000000117 0.000001574 8 7 -0.000000274 -0.000000654 0.000002207 9 7 -0.000000151 0.000001369 0.000000064 10 6 0.000000048 -0.000000033 0.000000066 11 6 0.000000120 -0.000000198 -0.000000756 12 6 0.000000028 -0.000000621 0.000000558 13 6 0.000000016 0.000000094 -0.000000063 14 6 0.000000090 0.000000456 -0.000001285 15 6 0.000000111 -0.000000349 -0.000000683 16 6 0.000000071 -0.000000499 -0.000000160 17 6 -0.000000110 0.000000764 0.000000099 18 6 0.000000098 -0.000000424 -0.000000640 19 6 0.000000031 -0.000000421 -0.000000238 20 6 -0.000000111 0.000000852 0.000000093 21 6 -0.000000027 -0.000000903 0.000001702 22 6 0.000000213 -0.000001112 -0.000000779 23 6 -0.000000001 0.000000278 -0.000000116 24 6 0.000000057 -0.000000061 -0.000000498 25 6 -0.000000116 0.000000053 0.000002322 26 6 0.000000113 -0.000000385 -0.000000576 27 6 -0.000000064 0.000000663 -0.000000246 28 6 0.000000040 -0.000000018 -0.000000453 29 6 -0.000000076 0.000001038 -0.000000091 30 6 -0.000000022 0.000000704 -0.000000211 31 6 -0.000000145 0.000001093 -0.000000032 32 1 0.000000172 -0.000000673 -0.000000947 33 1 -0.000000010 -0.000000647 0.000000632 34 1 0.000000079 -0.000001172 0.000000374 35 1 0.000000007 0.000000905 -0.000001073 36 1 0.000000059 0.000000635 -0.000001303 37 1 0.000000158 0.000000300 -0.000001820 38 1 -0.000000137 0.000000669 0.000000786 39 1 -0.000000153 0.000001205 0.000000247 40 1 0.000000136 -0.000000879 -0.000000358 41 1 -0.000000166 0.000001389 0.000000195 42 1 -0.000000025 -0.000001456 0.000001508 43 1 0.000000264 -0.000001567 -0.000000869 44 1 -0.000000334 0.000000442 0.000002653 45 1 0.000000177 -0.000000949 -0.000000770 46 1 -0.000000084 0.000000928 -0.000000180 47 1 0.000000081 -0.000000289 -0.000000509 48 1 -0.000000188 0.000001594 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002653 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000020 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= -4.55D-11 DEPred=-3.31D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.18757864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.414947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721206 2.571829 2 9 0 -3.563312 -1.081523 1.750246 3 9 0 -7.003131 -1.086632 -1.416495 4 8 0 -0.861106 0.263047 -1.266398 5 7 0 -2.108821 2.032590 0.713298 6 7 0 1.543389 -1.030771 0.240099 7 7 0 -1.804704 2.730454 -0.400489 8 7 0 -3.488031 3.731842 0.714528 9 7 0 8.626469 0.976527 -1.667315 10 6 0 -1.548773 -0.219143 -0.143072 11 6 0 -0.888382 -1.573923 0.260460 12 6 0 -1.411894 0.799749 1.011164 13 6 0 -3.027568 -0.455746 -0.472384 14 6 0 -0.801908 -2.522837 -0.936003 15 6 0 0.473214 -1.397021 0.874665 16 6 0 -3.961895 -0.872448 0.475494 17 6 0 -3.506013 -0.265214 -1.770082 18 6 0 2.642925 -0.977226 1.065333 19 6 0 -5.298922 -1.091107 0.190644 20 6 0 -4.839342 -0.472331 -2.107403 21 6 0 -3.115158 2.640380 1.360374 22 6 0 2.394477 -1.319027 2.371419 23 6 0 -5.715831 -0.882098 -1.115310 24 6 0 3.936056 -0.568143 0.499407 25 6 0 -2.661492 3.737625 -0.355440 26 6 0 5.118849 -0.609022 1.251263 27 6 0 3.995126 -0.122765 -0.828473 28 6 0 6.325103 -0.212460 0.699461 29 6 0 5.197008 0.275420 -1.390875 30 6 0 6.371554 0.234008 -0.628619 31 6 0 7.614845 0.643421 -1.202043 32 1 0 -1.536532 -2.017179 1.023376 33 1 0 -0.351239 1.024869 1.150483 34 1 0 -1.821718 0.405570 1.941231 35 1 0 -0.139616 -2.106728 -1.696436 36 1 0 -1.790425 -2.680069 -1.375172 37 1 0 -0.406697 -3.491379 -0.618883 38 1 0 -1.041930 1.220522 -1.327609 39 1 0 -2.795727 0.047156 -2.527372 40 1 0 -5.987949 -1.412767 0.962307 41 1 0 -5.199556 -0.321572 -3.118712 42 1 0 -3.531587 2.262137 2.283754 43 1 0 3.077080 -1.351350 3.208476 44 1 0 -2.680809 4.500116 -1.121895 45 1 0 5.103975 -0.961105 2.277624 46 1 0 3.079682 -0.093644 -1.408922 47 1 0 7.235634 -0.248653 1.288011 48 1 0 5.233749 0.620474 -2.418774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429954 0.000000 3 F 8.735258 4.675536 0.000000 4 O 4.608786 4.267309 6.290361 0.000000 5 N 5.067085 3.590057 6.182219 2.933816 0.000000 6 N 2.560281 5.325553 8.705769 3.118508 4.790275 7 N 5.927931 4.716941 6.528863 2.779978 1.349082 8 N 7.147235 4.924110 6.333631 4.780935 2.188533 9 N 9.349040 12.825991 15.767179 9.522807 11.046675 10 C 3.857067 2.895983 5.667818 1.402589 2.473322 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665030 2.951953 6.380744 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905470 14 C 3.915712 4.113231 6.383473 2.806032 5.017981 15 C 1.748712 4.142429 7.825694 3.019997 4.295949 16 C 5.219833 1.351878 3.588121 3.733421 3.453937 17 C 6.246779 3.614188 3.609651 2.743774 3.660495 18 C 2.536637 6.244786 9.960815 4.387878 5.635779 19 C 6.524282 2.333409 2.342486 4.863221 4.495264 20 C 7.390010 4.108629 2.353020 4.132123 4.656902 21 C 5.947506 3.769005 6.059534 4.199094 1.341949 22 C 1.711967 5.994790 10.134956 5.131811 5.853409 23 C 7.483954 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620280 11.117793 5.178967 6.584080 25 C 7.067894 5.335858 6.576406 4.017951 2.086813 26 C 4.704571 8.709314 12.421250 6.546677 7.714061 27 C 4.969550 8.043568 11.056060 4.891177 6.654381 28 C 6.078418 9.981992 13.523434 7.465407 8.727629 29 C 6.287439 9.404847 12.275962 6.059405 7.803226 30 C 6.763994 10.300057 13.462802 7.260783 8.772252 31 C 8.189154 11.689424 14.721559 8.484726 10.007398 32 H 2.771181 2.347686 6.058267 3.301318 4.101743 33 H 3.279862 3.887675 7.436093 2.584889 2.072613 34 H 3.390606 2.298058 6.352010 3.351413 2.058505 35 H 4.375489 4.965114 6.944552 2.514222 5.178662 36 H 4.786869 3.932775 5.450968 3.088267 5.164517 37 H 3.825557 4.624327 7.066253 3.836858 5.931793 38 H 5.200355 4.596735 6.392713 0.976322 2.441928 39 H 6.453545 4.490114 4.496863 2.319358 3.862088 40 H 6.927127 2.570882 2.606849 5.836095 5.194240 41 H 8.345637 5.192454 2.595331 4.753419 5.457015 42 H 5.849625 3.386104 6.079286 4.871490 2.131499 43 H 2.447901 6.803973 11.093741 6.175765 6.676117 44 H 8.004231 6.338983 7.069725 4.613562 3.127904 45 H 4.436945 8.684151 12.658763 7.045625 7.964531 46 H 4.894650 7.421968 10.131594 3.959463 5.995436 47 H 6.780631 10.840875 14.517541 8.505530 9.636037 48 H 7.110598 9.882601 12.395967 6.213129 8.106619 6 7 8 9 10 6 N 0.000000 7 N 5.076110 0.000000 8 N 6.944260 2.253803 0.000000 9 N 7.605097 10.653191 12.650140 0.000000 10 C 3.219787 2.971849 4.484024 10.358016 0.000000 11 C 2.491774 4.450187 5.925832 10.037604 1.560251 12 C 3.560764 2.423776 3.604928 10.391065 1.545683 13 C 4.661752 3.413567 4.376834 11.802366 1.533382 14 C 3.018260 5.374890 7.004321 10.083385 2.548245 15 C 1.296953 4.883746 6.482463 8.864026 2.551787 16 C 5.512588 4.289723 4.634778 12.902606 2.575381 17 C 5.488475 3.707326 4.706386 12.196295 2.545599 18 C 1.375811 5.973016 7.738668 6.862019 4.427783 19 C 6.842756 5.211845 5.178284 14.200128 3.864622 20 C 6.823626 4.730795 5.240650 13.550680 3.840644 21 C 6.036093 2.196825 1.321908 12.239326 3.590373 22 C 2.313000 6.458706 7.928458 7.772944 4.804334 23 C 7.386169 5.372002 5.440573 14.472759 4.330026 24 C 2.450739 6.681832 8.582145 5.392649 5.533347 25 C 6.385396 1.323068 1.352047 11.694560 4.115732 26 C 3.739551 7.862313 9.654510 4.830679 6.823003 27 C 2.824418 6.477813 8.557831 4.833367 5.586939 28 C 4.872929 8.715756 10.576168 3.508789 7.918828 29 C 4.208937 7.485455 9.581726 3.511292 6.878021 30 C 5.066115 8.551929 10.547526 2.591305 7.948125 31 C 6.461059 9.681225 11.682698 1.162248 9.264845 32 H 3.327527 4.963802 6.079060 10.931088 2.143289 33 H 2.940080 2.725269 4.166199 9.409653 2.157530 34 H 4.034955 3.299853 3.917331 11.068523 2.192962 35 H 2.782149 5.277341 7.149372 9.292553 2.821638 36 H 4.055071 5.497633 6.954230 11.043900 2.762720 37 H 3.255038 6.380700 7.965395 10.132102 3.498323 38 H 3.769602 1.929059 4.057149 9.677441 1.932008 39 H 5.258207 3.564526 4.956421 11.492170 2.703830 40 H 7.575523 6.043429 5.725206 15.040108 4.727883 41 H 7.566497 5.313061 5.835513 13.962470 4.710959 42 H 6.385543 3.225927 2.150441 12.848427 3.997223 43 H 3.356522 7.315570 8.669445 7.745196 5.823511 44 H 7.091515 2.102306 2.148093 11.856125 4.950859 45 H 4.102942 8.278269 9.914110 5.632488 7.118240 46 H 2.440834 5.731465 7.891656 5.654987 4.800075 47 H 5.840504 9.667152 11.452956 3.488472 8.900263 48 H 4.838902 7.620060 9.775870 3.493138 7.203220 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897940 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834270 4.483827 17 C 3.561996 3.640716 1.396149 3.620046 4.910186 18 C 3.670694 4.427428 5.898390 4.273304 2.218158 19 C 4.437437 4.399725 2.449967 4.852043 5.820569 20 C 4.736071 4.805315 2.440510 4.677353 6.162065 21 C 4.891696 2.531991 3.598981 6.106003 5.423368 22 C 3.911302 4.563766 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183706 6.521458 24 C 4.933953 5.543789 7.032003 5.322549 3.580381 25 C 5.633453 3.472783 4.210943 6.556561 6.140368 26 C 6.164377 6.685274 8.328179 6.595618 4.727017 27 C 5.209634 5.785427 7.039596 5.365020 4.114398 28 C 7.353956 7.809151 9.428938 7.668563 5.973147 29 C 6.571069 7.051404 8.307941 6.635070 5.499451 30 C 7.534305 7.974397 9.425692 7.691114 6.301629 31 C 8.908446 9.295415 10.723877 8.996538 7.712264 32 H 1.094813 2.819710 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140380 2.573198 34 H 2.759438 1.090117 2.832221 4.230136 3.107025 35 H 2.161937 4.171019 3.544618 1.090888 2.736751 36 H 2.170837 4.236392 2.700585 1.093050 3.439774 37 H 2.163770 4.699069 4.013165 1.093083 2.718688 38 H 3.217835 2.404950 2.735698 3.771433 3.741284 39 H 3.746714 3.873323 2.128295 3.621137 4.934114 40 H 5.150160 5.083099 3.426088 5.633015 6.461777 41 H 5.619022 5.714860 3.426162 5.380436 7.020254 42 H 5.078938 2.872484 3.903488 6.380750 5.604766 43 H 4.946233 5.441166 7.184536 5.796174 3.496981 44 H 6.482102 4.455649 5.010257 7.272324 6.979279 45 H 6.352388 6.867392 8.598833 6.902597 4.858216 46 H 4.552317 5.179693 6.189242 4.603408 3.702328 47 H 8.295290 8.715247 10.415143 8.644086 6.871676 48 H 7.033787 7.480721 8.555469 6.964780 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631933 6.808522 0.000000 19 C 1.384411 2.782277 7.990681 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720206 4.288938 6.806587 4.478961 4.968627 22 C 6.648114 7.285488 1.372740 7.999757 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903847 7.786317 1.469629 9.254926 9.154903 25 C 4.861509 4.328642 7.237765 5.529096 5.053329 26 C 9.117627 9.145216 2.510049 10.482713 10.510228 27 C 8.097935 7.561350 2.478921 9.399767 8.933403 28 C 10.310581 10.136679 3.778514 11.668285 11.514810 29 C 9.417348 8.728039 3.758380 10.702017 10.089642 30 C 10.451004 9.955827 4.270742 11.774003 11.330045 31 C 11.795461 11.172367 5.699779 13.103952 12.536801 32 H 2.737329 3.840787 4.307101 3.963160 4.805923 33 H 4.134279 4.488498 3.602867 5.466097 5.744432 34 H 2.891725 4.130453 4.755244 4.170797 5.125252 35 H 4.566240 3.837868 4.079911 5.586680 4.992752 36 H 3.377535 2.988431 5.339506 4.157659 3.834862 37 H 4.549274 4.619433 4.296247 5.509129 5.565850 38 H 4.019690 2.911169 4.912679 5.076486 4.230151 39 H 3.350049 1.084237 6.598167 3.866425 2.150024 40 H 2.152632 3.865596 8.642470 1.083369 3.409816 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644255 4.777211 7.078321 4.329992 5.335711 43 H 7.566089 8.324833 2.218450 8.906877 9.576063 44 H 5.749546 4.879496 7.945274 6.311819 5.509603 45 H 9.243675 9.539396 2.743479 10.610969 10.878277 46 H 7.330850 6.597822 2.663345 8.588047 7.958783 47 H 11.244286 11.168491 4.655468 12.610672 12.545275 48 H 9.755279 8.808444 4.626447 10.985251 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859678 0.000000 23 C 5.029946 8.838850 0.000000 24 C 7.794581 2.538646 9.791057 0.000000 25 C 2.086570 7.652993 5.590011 7.924522 0.000000 26 C 8.852648 3.030026 11.093490 1.402127 9.055857 27 C 7.936129 3.772589 9.744821 1.401826 7.709535 28 C 9.884028 4.412455 12.195322 2.423650 9.872937 29 C 9.069427 4.954927 10.977515 2.423792 8.649567 30 C 9.987213 5.218169 12.148557 2.801346 9.692569 31 C 11.211012 6.623675 13.417960 4.230403 10.765405 32 H 4.929349 4.213961 4.830003 5.685373 6.023657 33 H 3.208297 3.810970 6.127738 4.619793 3.868348 34 H 2.646650 4.575542 5.115139 6.014892 4.133099 35 H 6.382238 4.856906 5.738606 4.878531 6.504966 36 H 6.127422 5.779514 4.325394 6.384893 6.556325 37 H 6.989398 4.637628 5.936471 5.353072 7.577071 38 H 3.679608 5.651637 5.129467 5.596218 3.147046 39 H 4.684166 7.266555 3.374083 7.406543 4.284257 40 H 4.983913 8.500555 2.161516 9.970634 6.271229 41 H 5.760215 9.423682 2.143443 9.829089 5.527614 42 H 1.081255 6.924641 5.119645 8.182914 3.146343 43 H 7.595603 1.080581 9.809719 2.947932 8.457563 44 H 3.131922 8.474915 6.178966 8.491100 1.081304 45 H 9.020320 2.734645 11.339596 2.163449 9.450586 46 H 7.315731 4.032622 8.835661 2.144818 6.982086 47 H 10.746657 5.075064 13.187784 3.407519 10.795575 48 H 9.384360 5.896531 11.128793 3.407726 8.735491 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133302 8.072622 7.511670 8.386582 33 H 5.709783 4.911642 6.804995 6.148433 6.999044 34 H 7.048185 6.464214 8.264057 7.770610 8.588554 35 H 6.211562 4.667500 7.149906 5.852141 7.001043 36 H 7.676293 6.349117 8.732410 7.586791 8.698683 37 H 6.506696 5.546849 7.603056 6.796048 7.734552 38 H 6.924811 5.236935 7.774035 6.310433 7.511427 39 H 8.794837 7.002201 9.678294 8.076357 9.363718 40 H 11.139590 10.224128 12.374210 11.553818 12.569814 41 H 11.209317 9.477705 12.141174 10.556058 11.849043 42 H 9.172766 8.486762 10.285328 9.676690 10.519859 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621322 8.125591 10.326285 8.943177 10.019395 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314950 3.267282 0.000000 34 H 9.949144 2.606434 1.780764 0.000000 35 H 8.242537 3.058884 4.237527 4.730087 0.000000 36 H 9.976707 2.501383 4.709220 4.529975 1.776824 37 H 9.043329 2.479275 4.850797 4.872645 1.774743 38 H 8.676899 4.031684 2.579975 3.457966 3.467102 39 H 10.511520 4.295913 4.523058 4.587544 3.519176 40 H 13.926533 4.492678 6.144101 4.649959 6.461695 41 H 12.992833 5.783574 6.598871 6.127116 5.550914 42 H 11.790419 4.886855 3.595796 2.547120 6.814277 43 H 6.634990 5.148146 4.651357 5.356388 5.914041 44 H 10.994590 6.956055 4.761085 5.185180 7.101982 45 H 4.581163 6.839939 5.913874 7.067261 6.678386 46 H 4.599323 5.561069 4.424121 5.957890 3.807761 47 H 2.672071 8.952576 7.694246 9.104412 8.170292 48 H 2.674057 8.040044 6.640423 8.296712 6.068974 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972042 4.807060 0.000000 39 H 3.126652 4.676647 2.427349 0.000000 40 H 4.968810 6.162075 6.053184 4.949699 0.000000 41 H 4.497178 6.266444 4.782464 2.502806 4.297324 42 H 6.390993 7.161927 4.508359 5.347389 4.613552 43 H 6.816739 5.600455 6.645061 8.327402 9.339368 44 H 7.239613 8.323978 3.672054 4.670912 7.088248 45 H 7.989400 6.720085 7.451802 9.301068 11.178767 46 H 5.514406 4.931896 4.326815 5.982573 9.464921 47 H 9.719778 8.518025 8.804431 10.736519 13.278720 48 H 7.830818 7.208438 6.398034 8.050650 11.895053 41 42 43 44 45 41 H 0.000000 42 H 6.216455 0.000000 43 H 10.468832 7.588602 0.000000 44 H 5.794828 4.163030 9.281435 0.000000 45 H 11.648699 9.217498 2.264305 10.098739 0.000000 46 H 8.457015 7.930602 4.785623 7.373484 4.294284 47 H 13.193122 11.100839 4.711443 11.255856 2.455788 48 H 10.499105 10.081664 6.340760 8.909194 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757882 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6973343839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3068 1960. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 -0.000001334 -0.000000990 2 9 0.000000128 -0.000001127 -0.000000500 3 9 0.000000025 0.000000364 -0.000000064 4 8 -0.000000158 0.000000625 0.000000152 5 7 0.000000030 -0.000000816 0.000001185 6 7 0.000000206 0.000000073 -0.000000544 7 7 -0.000000143 0.000000228 0.000001723 8 7 0.000000031 -0.000000221 0.000002143 9 7 -0.000000103 0.000001445 0.000000045 10 6 0.000000150 -0.000000038 0.000000075 11 6 0.000000052 -0.000000077 -0.000000634 12 6 -0.000000067 -0.000000500 0.000000552 13 6 0.000000007 0.000000121 -0.000000180 14 6 0.000000171 0.000000349 -0.000001362 15 6 0.000000222 -0.000000639 -0.000000655 16 6 -0.000000061 -0.000000622 0.000000243 17 6 -0.000000151 0.000000745 0.000000035 18 6 -0.000000160 -0.000000473 -0.000000836 19 6 0.000000255 -0.000000386 -0.000000088 20 6 -0.000000177 0.000000834 0.000000156 21 6 0.000000000 -0.000001044 0.000001718 22 6 0.000000406 -0.000001180 -0.000000801 23 6 -0.000000066 0.000000344 -0.000000432 24 6 0.000000096 -0.000000041 -0.000000438 25 6 -0.000000600 -0.000000061 0.000002240 26 6 0.000000111 -0.000000444 -0.000000571 27 6 -0.000000095 0.000000711 -0.000000292 28 6 0.000000035 -0.000000110 -0.000000202 29 6 -0.000000212 0.000001041 -0.000000141 30 6 -0.000000066 0.000000736 -0.000000289 31 6 -0.000000090 0.000001062 -0.000000042 32 1 0.000000154 -0.000000629 -0.000000972 33 1 -0.000000013 -0.000000644 0.000000659 34 1 0.000000072 -0.000001242 0.000000380 35 1 0.000000014 0.000000924 -0.000001072 36 1 0.000000052 0.000000653 -0.000001286 37 1 0.000000132 0.000000342 -0.000001792 38 1 -0.000000117 0.000000623 0.000000813 39 1 -0.000000114 0.000001192 0.000000272 40 1 0.000000082 -0.000000881 -0.000000366 41 1 -0.000000168 0.000001382 0.000000202 42 1 -0.000000041 -0.000001459 0.000001559 43 1 0.000000281 -0.000001555 -0.000000840 44 1 -0.000000283 0.000000398 0.000002661 45 1 0.000000177 -0.000000958 -0.000000805 46 1 -0.000000041 0.000000936 -0.000000149 47 1 0.000000120 -0.000000285 -0.000000525 48 1 -0.000000176 0.000001639 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000063 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -3.64D-12 DEPred=-6.41D-12 R= 5.67D-01 Trust test= 5.67D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.21197287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30458 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94466 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13260 -0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79617 0.00000 0.00000 0.00001 0.00001 -2.79617 D6 -0.71619 0.00000 0.00000 0.00001 0.00001 -0.71618 D7 1.40694 0.00000 0.00000 0.00001 0.00001 1.40695 D8 3.10187 -0.00000 0.00000 0.00002 0.00002 3.10189 D9 0.00170 -0.00000 0.00000 -0.00001 -0.00001 0.00169 D10 -0.99423 0.00000 0.00000 0.00002 0.00002 -0.99421 D11 1.08933 0.00000 0.00000 0.00002 0.00002 1.08935 D12 -3.13123 0.00000 0.00000 0.00002 0.00002 -3.13121 D13 2.09609 0.00000 0.00000 0.00004 0.00004 2.09614 D14 -2.10354 0.00000 0.00000 0.00005 0.00005 -2.10349 D15 -0.04092 0.00000 0.00000 0.00005 0.00005 -0.04087 D16 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00701 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10159 -0.00000 0.00000 -0.00002 -0.00002 -3.10161 D19 0.04682 -0.00000 0.00000 -0.00002 -0.00002 0.04680 D20 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 -0.00000 0.00000 -0.00000 -0.00000 -3.12480 D22 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D23 -3.13385 0.00000 0.00000 0.00001 0.00001 -3.13384 D24 0.00415 0.00000 0.00000 0.00001 0.00001 0.00416 D25 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D30 -0.90734 0.00000 0.00000 0.00002 0.00002 -0.90732 D31 1.25609 0.00000 0.00000 0.00002 0.00002 1.25612 D32 -2.97755 0.00000 0.00000 0.00002 0.00002 -2.97753 D33 -2.97795 0.00000 0.00000 0.00002 0.00002 -2.97793 D34 -0.81451 0.00000 0.00000 0.00002 0.00002 -0.81449 D35 1.23503 0.00000 0.00000 0.00002 0.00002 1.23505 D36 1.18913 0.00000 0.00000 0.00002 0.00002 1.18915 D37 -2.93062 0.00000 0.00000 0.00002 0.00002 -2.93060 D38 -0.88108 0.00000 0.00000 0.00002 0.00002 -0.88106 D39 1.17210 -0.00000 0.00000 -0.00001 -0.00001 1.17209 D40 -0.91221 0.00000 0.00000 -0.00001 -0.00001 -0.91223 D41 -3.01295 0.00000 0.00000 -0.00001 -0.00001 -3.01296 D42 -3.05993 -0.00000 0.00000 -0.00001 -0.00001 -3.05994 D43 1.13894 -0.00000 0.00000 -0.00001 -0.00001 1.13893 D44 -0.96180 -0.00000 0.00000 -0.00001 -0.00001 -0.96181 D45 -0.95515 -0.00000 0.00000 -0.00001 -0.00001 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00001 -0.00001 -3.03948 D47 1.14298 0.00000 0.00000 -0.00001 -0.00001 1.14297 D48 -3.08548 0.00000 0.00000 -0.00000 -0.00000 -3.08549 D49 0.06268 0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 0.00000 0.00000 -0.00001 -0.00001 -1.99719 D52 -0.97456 0.00000 0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 0.00000 0.00001 0.00001 1.12465 D55 -0.97655 -0.00000 0.00000 0.00001 0.00001 -0.97654 D56 -3.06771 -0.00000 0.00000 0.00001 0.00001 -3.06770 D57 -1.06629 0.00000 0.00000 0.00001 0.00001 -1.06628 D58 3.11570 0.00000 0.00000 0.00001 0.00001 3.11571 D59 1.02454 0.00000 0.00000 0.00001 0.00001 1.02455 D60 -3.11777 0.00000 0.00000 0.00001 0.00001 -3.11776 D61 1.06422 0.00000 0.00000 0.00001 0.00001 1.06423 D62 -1.02694 0.00000 0.00000 0.00001 0.00001 -1.02693 D63 1.93049 0.00000 0.00000 0.00005 0.00005 1.93055 D64 -1.23584 0.00000 0.00000 0.00006 0.00006 -1.23578 D65 -2.17804 0.00000 0.00000 0.00006 0.00006 -2.17799 D66 0.93881 0.00000 0.00000 0.00006 0.00006 0.93887 D67 -0.10805 0.00000 0.00000 0.00005 0.00005 -0.10800 D68 3.00880 0.00000 0.00000 0.00006 0.00006 3.00886 D69 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13455 D87 3.13830 -0.00000 0.00000 -0.00001 -0.00001 3.13829 D88 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03799 0.00000 0.00000 0.00004 0.00004 -3.03795 D90 0.10437 0.00000 0.00000 0.00004 0.00004 0.10442 D91 0.10924 0.00000 0.00000 0.00005 0.00005 0.10929 D92 -3.03158 0.00000 0.00000 0.00005 0.00005 -3.03153 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13594 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00001 -0.00001 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000477 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-5.165524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742526 -1.721328 2.571805 2 9 0 -3.563291 -1.081488 1.750273 3 9 0 -7.003173 -1.086576 -1.416400 4 8 0 -0.861114 0.262960 -1.266453 5 7 0 -2.108742 2.032582 0.713227 6 7 0 1.543366 -1.030799 0.240097 7 7 0 -1.804632 2.730404 -0.400588 8 7 0 -3.487867 3.731902 0.714466 9 7 0 8.626403 0.976741 -1.667229 10 6 0 -1.548770 -0.219188 -0.143101 11 6 0 -0.888401 -1.573972 0.260451 12 6 0 -1.411847 0.799726 1.011110 13 6 0 -3.027577 -0.455766 -0.472380 14 6 0 -0.801941 -2.522906 -0.935998 15 6 0 0.473198 -1.397084 0.874655 16 6 0 -3.961895 -0.872428 0.475525 17 6 0 -3.506043 -0.265249 -1.770072 18 6 0 2.642904 -0.977274 1.065329 19 6 0 -5.298932 -1.091061 0.190705 20 6 0 -4.839383 -0.472341 -2.107364 21 6 0 -3.115022 2.640439 1.360326 22 6 0 2.394466 -1.319128 2.371403 23 6 0 -5.715861 -0.882066 -1.115246 24 6 0 3.936028 -0.568145 0.499418 25 6 0 -2.661372 3.737615 -0.355535 26 6 0 5.118831 -0.609085 1.251256 27 6 0 3.995078 -0.122655 -0.828425 28 6 0 6.325075 -0.212469 0.699472 29 6 0 5.196951 0.275585 -1.390808 30 6 0 6.371507 0.234114 -0.628571 31 6 0 7.614788 0.643585 -1.201974 32 1 0 -1.536558 -2.017207 1.023373 33 1 0 -0.351185 1.024818 1.150413 34 1 0 -1.821673 0.405576 1.941188 35 1 0 -0.139634 -2.106822 -1.696432 36 1 0 -1.790460 -2.680120 -1.375171 37 1 0 -0.406756 -3.491452 -0.618860 38 1 0 -1.041913 1.220439 -1.327679 39 1 0 -2.795762 0.047089 -2.527382 40 1 0 -5.987953 -1.412689 0.962386 41 1 0 -5.199613 -0.321593 -3.118669 42 1 0 -3.531435 2.262242 2.283734 43 1 0 3.077073 -1.351468 3.208457 44 1 0 -2.680681 4.500086 -1.122011 45 1 0 5.103970 -0.961260 2.277585 46 1 0 3.079626 -0.093489 -1.408860 47 1 0 7.235615 -0.248707 1.288007 48 1 0 5.233677 0.620726 -2.418678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429941 0.000000 3 F 8.735247 4.675535 0.000000 4 O 4.608827 4.267311 6.290359 0.000000 5 N 5.067138 3.590072 6.182226 2.933815 0.000000 6 N 2.560281 5.325519 8.705770 3.118498 4.790203 7 N 5.927989 4.716949 6.528862 2.779969 1.349082 8 N 7.147283 4.924156 6.333695 4.780945 2.188533 9 N 9.349037 12.825922 15.767176 9.522766 11.046479 10 C 3.857095 2.895985 5.667819 1.402589 2.473324 11 C 2.832665 3.101153 6.359232 2.388828 3.834250 12 C 3.665080 2.951955 6.380741 2.403897 1.447180 13 C 5.008232 2.370381 4.134545 2.416750 2.905478 14 C 3.915685 4.113246 6.383503 2.806020 5.017982 15 C 1.748711 4.142409 7.825693 3.020013 4.295938 16 C 5.219828 1.351877 3.588121 3.733422 3.453949 17 C 6.246791 3.614188 3.609651 2.743772 3.660499 18 C 2.536636 6.244748 9.960810 4.387884 5.635721 19 C 6.524270 2.333408 2.342486 4.863220 4.495274 20 C 7.390014 4.108630 2.353020 4.132121 4.656907 21 C 5.947551 3.769051 6.059584 4.199104 1.341949 22 C 1.711967 5.994760 10.134947 5.131842 5.853408 23 C 7.483948 3.589502 1.337793 4.990243 4.984958 24 C 3.977822 7.620233 11.117789 5.178958 6.583975 25 C 7.067950 5.335883 6.576434 4.017951 2.086814 26 C 4.704570 8.709273 12.421246 6.546683 7.713992 27 C 4.969549 8.043507 11.056057 4.891132 6.654198 28 C 6.078416 9.981942 13.523431 7.465401 8.727526 29 C 6.287437 9.404780 12.275959 6.059355 7.803022 30 C 6.763991 10.299996 13.462799 7.260753 8.772088 31 C 8.189151 11.689358 14.721556 8.484689 10.007214 32 H 2.771175 2.347680 6.058255 3.301316 4.101753 33 H 3.279921 3.887671 7.436092 2.584898 2.072613 34 H 3.390651 2.298052 6.351997 3.351414 2.058506 35 H 4.375461 4.965130 6.944601 2.514216 5.178659 36 H 4.786849 3.932805 5.451006 3.088239 5.164520 37 H 3.825511 4.624331 7.066273 3.836851 5.931793 38 H 5.200403 4.596738 6.392715 0.976322 2.441924 39 H 6.453564 4.490113 4.496864 2.319354 3.862088 40 H 6.927109 2.570884 2.606846 5.836095 5.194253 41 H 8.345644 5.192455 2.595332 4.753417 5.457019 42 H 5.849663 3.386167 6.079353 4.871506 2.131500 43 H 2.447903 6.803942 11.093729 6.175800 6.676124 44 H 8.004287 6.339005 7.069752 4.613559 3.127905 45 H 4.436943 8.684120 12.658758 7.045648 7.964516 46 H 4.894649 7.421901 10.131590 3.959390 5.995214 47 H 6.780630 10.840830 14.517538 8.505533 9.635956 48 H 7.110596 9.882527 12.395965 6.213059 8.106373 6 7 8 9 10 6 N 0.000000 7 N 5.076044 0.000000 8 N 6.944182 2.253803 0.000000 9 N 7.605098 10.652990 12.649859 0.000000 10 C 3.219761 2.971844 4.484042 10.357960 0.000000 11 C 2.491775 4.450181 5.925847 10.037608 1.560251 12 C 3.560698 2.423776 3.604929 10.390924 1.545683 13 C 4.661739 3.413566 4.376876 11.802329 1.533383 14 C 3.018286 5.374878 7.004345 10.083446 2.548245 15 C 1.296954 4.883740 6.482453 8.864026 2.551788 16 C 5.512569 4.289728 4.634831 12.902560 2.575383 17 C 5.488477 3.707320 4.706430 12.196284 2.545599 18 C 1.375811 5.972970 7.738592 6.862019 4.427768 19 C 6.842742 5.211848 5.178345 14.200094 3.864623 20 C 6.823631 4.730790 5.240705 13.550681 3.840645 21 C 6.036015 2.196824 1.321908 12.239078 3.590390 22 C 2.313000 6.458721 7.928442 7.772940 4.804343 23 C 7.386167 5.372001 5.440635 14.472746 4.330026 24 C 2.450739 6.681737 8.582009 5.392648 5.533318 25 C 6.385326 1.323068 1.352047 11.694308 4.115738 26 C 3.739549 7.862259 9.654406 4.830679 6.822987 27 C 2.824421 6.477625 8.557605 4.833366 5.586881 28 C 4.872928 8.715663 10.576017 3.508789 7.918801 29 C 4.208940 7.485242 9.581461 3.511291 6.877959 30 C 5.066115 8.551765 10.547300 2.591305 7.948078 31 C 6.461059 9.681038 11.682439 1.162248 9.264792 32 H 3.327530 4.963803 6.079086 10.931095 2.143288 33 H 2.939993 2.725277 4.166189 9.409490 2.157531 34 H 4.034894 3.299854 3.917333 11.068386 2.192959 35 H 2.782169 5.277328 7.149391 9.292611 2.821642 36 H 4.055089 5.497616 6.954265 11.043955 2.762716 37 H 3.255088 6.380690 7.965417 10.132215 3.498322 38 H 3.769571 1.929049 4.057153 9.677346 1.932007 39 H 5.258214 3.564515 4.956454 11.492170 2.703828 40 H 7.575508 6.043434 5.725270 15.040068 4.727885 41 H 7.566509 5.313054 5.835565 13.962487 4.710960 42 H 6.385466 3.225927 2.150441 12.848176 3.997247 43 H 3.356523 7.315595 8.669433 7.745188 5.823523 44 H 7.091446 2.102305 2.148093 11.855858 4.950862 45 H 4.102937 8.278272 9.914070 5.632489 7.118240 46 H 2.440840 5.731227 7.891394 5.654987 4.799999 47 H 5.840503 9.667084 11.452828 3.488471 8.900244 48 H 4.838906 7.619792 9.775548 3.493137 7.203144 11 12 13 14 15 11 C 0.000000 12 C 2.543998 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072696 0.000000 15 C 1.504156 2.897929 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834290 4.483818 17 C 3.561998 3.640714 1.396149 3.620063 4.910192 18 C 3.670693 4.427378 5.898379 4.273318 2.218157 19 C 4.437438 4.399724 2.449967 4.852069 5.820561 20 C 4.736075 4.805314 2.440511 4.677377 6.162070 21 C 4.891710 2.531991 3.599020 6.106028 5.423356 22 C 3.911301 4.563766 6.183126 4.754472 2.436720 23 C 5.067115 5.086684 2.796763 5.183734 6.521457 24 C 4.933954 5.543705 7.031985 5.322580 3.580382 25 C 5.633456 3.472784 4.210963 6.556565 6.140362 26 C 6.164376 6.685221 8.328168 6.595629 4.727015 27 C 5.209639 5.785285 7.039561 5.365088 4.114401 28 C 7.353956 7.809074 9.428920 7.668588 5.973146 29 C 6.571075 7.051252 8.307903 6.635142 5.499454 30 C 7.534307 7.974276 9.425662 7.691165 6.301630 31 C 8.908449 9.295282 10.723843 8.996595 7.712264 32 H 1.094813 2.819718 2.626502 2.152796 2.108504 33 H 2.798989 1.093196 3.462465 4.140366 2.573181 34 H 2.759435 1.090117 2.832212 4.230137 3.107009 35 H 2.161937 4.171011 3.544644 1.090888 2.736747 36 H 2.170837 4.236391 2.700600 1.093050 3.439774 37 H 2.163770 4.699066 4.013172 1.093083 2.718692 38 H 3.217834 2.404950 2.735701 3.771423 3.741292 39 H 3.746716 3.873320 2.128293 3.621146 4.934125 40 H 5.150161 5.083099 3.426089 5.633042 6.461766 41 H 5.619026 5.714858 3.426162 5.380460 7.020264 42 H 5.078961 2.872486 3.903538 6.380787 5.604753 43 H 4.946233 5.441174 7.184538 5.796164 3.496981 44 H 6.482102 4.455649 5.010273 7.272323 6.979273 45 H 6.352382 6.867380 8.598831 6.902582 4.858210 46 H 4.552325 5.179519 6.189197 4.603501 3.702332 47 H 8.295289 8.715187 10.415130 8.644101 6.871674 48 H 7.033795 7.480540 8.555421 6.964872 6.130234 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631910 6.808526 0.000000 19 C 1.384410 2.782277 7.990662 0.000000 20 C 2.757059 1.390845 8.142823 2.423865 0.000000 21 C 3.720256 4.288976 6.806510 4.479014 4.968672 22 C 6.648099 7.285498 1.372740 7.999740 8.550146 23 C 2.367920 2.385909 8.639035 1.386728 1.385781 24 C 7.903818 7.786318 1.469629 9.254903 9.154907 25 C 4.861535 4.328661 7.237706 5.529124 5.053352 26 C 9.117603 9.145222 2.510049 10.482693 10.510236 27 C 8.097893 7.561339 2.478922 9.399738 8.933402 28 C 10.310551 10.136682 3.778513 11.668261 11.514817 29 C 9.417304 8.728027 3.758380 10.701985 10.089641 30 C 10.450964 9.955821 4.270741 11.773973 11.330047 31 C 11.795418 11.172358 5.699778 13.103920 12.536802 32 H 2.737319 3.840776 4.307102 3.963148 4.805911 33 H 4.134277 4.488500 3.602802 5.466094 5.744434 34 H 2.891715 4.130443 4.755192 4.170785 5.125241 35 H 4.566268 3.837905 4.079917 5.586717 4.992798 36 H 3.377567 2.988439 5.339517 4.157698 3.834883 37 H 4.549284 4.619443 4.296279 5.509144 5.565866 38 H 4.019693 2.911171 4.912668 5.076488 4.230153 39 H 3.350049 1.084237 6.598180 3.866424 2.150025 40 H 2.152633 3.865596 8.642447 1.083369 3.409815 41 H 3.841041 2.165656 8.912958 3.399103 1.084079 42 H 3.644321 4.777259 7.078237 4.330064 5.335768 43 H 7.566073 8.324844 2.218450 8.906857 9.576069 44 H 5.749569 4.879511 7.945218 6.311845 5.509623 45 H 9.243659 9.539407 2.743477 10.610952 10.878286 46 H 7.330803 6.597803 2.663345 8.588015 7.958778 47 H 11.244260 11.168497 4.655468 12.610650 12.545283 48 H 9.755228 8.808425 4.626447 10.985215 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859658 0.000000 23 C 5.029997 8.838844 0.000000 24 C 7.794452 2.538645 9.791049 0.000000 25 C 2.086570 7.652996 5.590038 7.924406 0.000000 26 C 8.852549 3.030025 11.093485 1.402127 9.055779 27 C 7.935921 3.772586 9.744810 1.401826 7.709322 28 C 9.883888 4.412452 12.195315 2.423649 9.872814 29 C 9.069188 4.954924 10.977503 2.423791 8.649318 30 C 9.987008 5.218166 12.148546 2.801345 9.692367 31 C 11.210781 6.623671 13.417948 4.230402 10.765173 32 H 4.929376 4.213959 4.829991 5.685376 6.023668 33 H 3.208284 3.810971 6.127738 4.619688 3.868348 34 H 2.646652 4.575534 5.115126 6.014811 4.133101 35 H 6.382256 4.856894 5.738651 4.878556 6.504969 36 H 6.127459 5.779509 4.325429 6.384918 6.556331 37 H 6.989419 4.637620 5.936488 5.353134 7.577074 38 H 3.679612 5.651665 5.129469 5.596179 3.147044 39 H 4.684193 7.266575 3.374083 7.406553 4.284269 40 H 4.983968 8.500532 2.161516 9.970606 6.271260 41 H 5.760256 9.423694 2.143443 9.829103 5.527635 42 H 1.081255 6.924608 5.119713 8.182779 3.146343 43 H 7.595587 1.080581 9.809711 2.947930 8.457574 44 H 3.131922 8.474922 6.178991 8.490985 1.081304 45 H 9.020279 2.734645 11.339591 2.163448 9.450571 46 H 7.315492 4.032620 8.835647 2.144818 6.981828 47 H 10.746538 5.075063 13.187778 3.407519 10.795478 48 H 9.384076 5.896527 11.128779 3.407726 8.735180 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133309 8.072625 7.511679 8.386587 33 H 5.709718 4.911466 6.804901 6.148249 6.998898 34 H 7.048130 6.464083 8.263978 7.770469 8.588437 35 H 6.211565 4.667570 7.149923 5.852215 7.001091 36 H 7.676301 6.349174 8.732431 7.586854 8.698728 37 H 6.506726 5.546969 7.603110 6.796176 7.734648 38 H 6.924798 5.236835 7.774001 6.310323 7.511351 39 H 8.794853 7.002198 9.678307 8.076353 9.363721 40 H 11.139564 10.224095 12.374180 11.553782 12.569779 41 H 11.209334 9.477718 12.141192 10.556073 11.849059 42 H 9.172656 8.486558 10.285177 9.676456 10.519652 43 H 2.924132 4.318464 4.259325 5.319251 5.300014 44 H 9.621247 8.125373 10.326162 8.942917 10.019187 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786680 0.000000 33 H 8.314793 3.267287 0.000000 34 H 9.949015 2.606444 1.780764 0.000000 35 H 8.242590 3.058884 4.237505 4.730082 0.000000 36 H 9.976758 2.501387 4.709209 4.529981 1.776824 37 H 9.043435 2.479271 4.850785 4.872645 1.774744 38 H 8.676810 4.031683 2.579983 3.457964 3.467096 39 H 10.511520 4.295902 4.523061 4.587535 3.519208 40 H 13.926496 4.492670 6.144099 4.649950 6.461731 41 H 12.992850 5.783562 6.598874 6.127104 5.550962 42 H 11.790186 4.886893 3.595779 2.547123 6.814305 43 H 6.634982 5.148144 4.651369 5.356387 5.914026 44 H 10.994347 6.956062 4.761087 5.185180 7.101980 45 H 4.581163 6.839933 5.913860 7.067244 6.678362 46 H 4.599323 5.561079 4.423907 5.957736 3.807866 47 H 2.672070 8.952577 7.694175 9.104350 8.170298 48 H 2.674057 8.040056 6.640210 8.296546 6.069072 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972020 4.807055 0.000000 39 H 3.126642 4.676653 2.427349 0.000000 40 H 4.968854 6.162090 6.053187 4.949699 0.000000 41 H 4.497194 6.266461 4.782465 2.502807 4.297323 42 H 6.391050 7.161960 4.508367 5.347424 4.613628 43 H 6.816732 5.600442 6.645094 8.327424 9.339340 44 H 7.239609 8.323977 3.672049 4.670920 7.088277 45 H 7.989385 6.720072 7.451820 9.301088 11.178743 46 H 5.514483 4.932049 4.326672 5.982561 9.464887 47 H 9.719789 8.518061 8.804412 10.736536 13.278691 48 H 7.830900 7.208595 6.397888 8.050638 11.895014 41 42 43 44 45 41 H 0.000000 42 H 6.216508 0.000000 43 H 10.468844 7.588569 0.000000 44 H 5.794847 4.163030 9.281452 0.000000 45 H 11.648715 9.217442 2.264310 10.098730 0.000000 46 H 8.457025 7.930375 4.785617 7.373219 4.294283 47 H 13.193142 11.100707 4.711441 11.255760 2.455790 48 H 10.499119 10.081391 6.340752 8.908863 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301533 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757861 0.0627451 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6990094797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000003 0.000003 Rot= 1.000000 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3644 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000001442 -0.000000699 2 9 0.000000185 -0.000001212 -0.000000118 3 9 -0.000000124 0.000000357 -0.000000224 4 8 -0.000000023 0.000000683 0.000000467 5 7 0.000000044 0.000000000 0.000001201 6 7 -0.000000241 -0.000000307 -0.000000476 7 7 -0.000000524 -0.000000126 0.000001588 8 7 -0.000000526 -0.000001061 0.000002317 9 7 -0.000000315 0.000001304 0.000000160 10 6 -0.000000173 0.000000074 -0.000000147 11 6 0.000000316 -0.000000522 -0.000000917 12 6 0.000000107 -0.000000847 0.000000583 13 6 0.000000013 0.000000003 0.000000283 14 6 -0.000000092 0.000000686 -0.000001094 15 6 0.000000073 0.000000002 -0.000001090 16 6 0.000000411 -0.000000287 -0.000000708 17 6 -0.000000089 0.000000771 0.000000126 18 6 0.000000550 -0.000000328 -0.000000426 19 6 -0.000000353 -0.000000462 -0.000000529 20 6 0.000000075 0.000000902 -0.000000032 21 6 -0.000000311 -0.000000707 0.000001638 22 6 -0.000000035 -0.000001084 -0.000000917 23 6 0.000000068 0.000000158 0.000000460 24 6 -0.000000068 -0.000000097 -0.000000567 25 6 0.000000511 0.000000097 0.000002341 26 6 -0.000000011 -0.000000313 -0.000000639 27 6 0.000000021 0.000000542 -0.000000045 28 6 0.000000066 0.000000080 -0.000000766 29 6 -0.000000074 0.000001071 -0.000000110 30 6 -0.000000163 0.000000594 0.000000053 31 6 0.000000179 0.000001196 -0.000000226 32 1 0.000000173 -0.000000716 -0.000000905 33 1 0.000000050 -0.000000685 0.000000575 34 1 0.000000095 -0.000001043 0.000000418 35 1 0.000000012 0.000000863 -0.000001103 36 1 0.000000074 0.000000598 -0.000001333 37 1 0.000000209 0.000000224 -0.000001877 38 1 -0.000000219 0.000000659 0.000000714 39 1 -0.000000226 0.000001211 0.000000208 40 1 0.000000211 -0.000000854 -0.000000332 41 1 -0.000000153 0.000001388 0.000000188 42 1 0.000000046 -0.000001485 0.000001485 43 1 0.000000217 -0.000001640 -0.000000879 44 1 -0.000000430 0.000000518 0.000002682 45 1 0.000000228 -0.000000969 -0.000000723 46 1 -0.000000130 0.000000942 -0.000000231 47 1 0.000000073 -0.000000314 -0.000000485 48 1 -0.000000162 0.000001572 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002682 RMS 0.000000748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000093 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= 4.91D-11 DEPred=-5.17D-11 R=-9.51D-01 Trust test=-9.51D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.51897881D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46088 0.53912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30458 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 -0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 -0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96778 0.00000 -0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87441 -0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94466 -0.00000 -0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 -0.00000 0.00000 -0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 -0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 0.00000 2.10488 A29 2.02965 -0.00000 -0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 -0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A38 2.18997 -0.00000 -0.00000 0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 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0.00000 0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D1 0.00643 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 -0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00000 0.00000 3.13259 D5 -2.79617 -0.00000 -0.00000 -0.00000 -0.00000 -2.79617 D6 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D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.277310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721258 2.571820 2 9 0 -3.563304 -1.081505 1.750259 3 9 0 -7.003149 -1.086609 -1.416454 4 8 0 -0.861109 0.263008 -1.266422 5 7 0 -2.108787 2.032588 0.713265 6 7 0 1.543379 -1.030783 0.240099 7 7 0 -1.804673 2.730432 -0.400534 8 7 0 -3.487962 3.731868 0.714497 9 7 0 8.626440 0.976622 -1.667277 10 6 0 -1.548772 -0.219162 -0.143084 11 6 0 -0.888390 -1.573944 0.260458 12 6 0 -1.411874 0.799740 1.011140 13 6 0 -3.027572 -0.455755 -0.472382 14 6 0 -0.801922 -2.522867 -0.935998 15 6 0 0.473207 -1.397047 0.874662 16 6 0 -3.961895 -0.872438 0.475508 17 6 0 -3.506025 -0.265232 -1.770078 18 6 0 2.642916 -0.977247 1.065332 19 6 0 -5.298927 -1.091086 0.190671 20 6 0 -4.839359 -0.472338 -2.107387 21 6 0 -3.115100 2.640406 1.360350 22 6 0 2.394473 -1.319070 2.371413 23 6 0 -5.715844 -0.882085 -1.115282 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661441 3.737620 -0.355485 26 6 0 5.118843 -0.609059 1.251257 27 6 0 3.995104 -0.122708 -0.828449 28 6 0 6.325093 -0.212474 0.699462 29 6 0 5.196982 0.275502 -1.390843 30 6 0 6.371533 0.234054 -0.628598 31 6 0 7.614820 0.643494 -1.202013 32 1 0 -1.536543 -2.017190 1.023377 33 1 0 -0.351216 1.024849 1.150452 34 1 0 -1.821698 0.405575 1.941212 35 1 0 -0.139624 -2.106770 -1.696432 36 1 0 -1.790441 -2.680092 -1.375169 37 1 0 -0.406722 -3.491411 -0.618870 38 1 0 -1.041923 1.220486 -1.327640 39 1 0 -2.795741 0.047124 -2.527376 40 1 0 -5.987951 -1.412731 0.962343 41 1 0 -5.199579 -0.321586 -3.118694 42 1 0 -3.531523 2.262184 2.283742 43 1 0 3.077078 -1.351400 3.208468 44 1 0 -2.680754 4.500102 -1.121949 45 1 0 5.103977 -0.961191 2.277601 46 1 0 3.079654 -0.093561 -1.408889 47 1 0 7.235629 -0.248693 1.288003 48 1 0 5.233714 0.620601 -2.418726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067110 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705770 3.118504 4.790245 7 N 5.927958 4.716944 6.528862 2.779974 1.349082 8 N 7.147258 4.924128 6.333657 4.780939 2.188533 9 N 9.349039 12.825961 15.767177 9.522789 11.046589 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665053 2.951953 6.380743 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383485 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295944 16 C 5.219832 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244770 9.960813 4.387881 5.635755 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947528 3.769023 6.059555 4.199098 1.341949 22 C 1.711967 5.994778 10.134953 5.131825 5.853410 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620261 11.117791 5.178963 6.584036 25 C 7.067920 5.335868 6.576418 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546681 7.714037 27 C 4.969549 8.043540 11.056058 4.891155 6.654296 28 C 6.078417 9.981972 13.523433 7.465406 8.727590 29 C 6.287438 9.404817 12.275960 6.059381 7.803133 30 C 6.763993 10.300031 13.462800 7.260769 8.772181 31 C 8.189153 11.689396 14.721557 8.484709 10.007318 32 H 2.771178 2.347685 6.058262 3.301317 4.101747 33 H 3.279889 3.887673 7.436092 2.584892 2.072613 34 H 3.390627 2.298055 6.352005 3.351413 2.058505 35 H 4.375477 4.965121 6.944572 2.514219 5.178660 36 H 4.786860 3.932788 5.450983 3.088256 5.164518 37 H 3.825536 4.624330 7.066262 3.836855 5.931793 38 H 5.200377 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319356 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457017 42 H 5.849644 3.386129 6.079314 4.871497 2.131500 43 H 2.447902 6.803961 11.093736 6.175781 6.676122 44 H 8.004257 6.338991 7.069736 4.613561 3.127904 45 H 4.436945 8.684141 12.658762 7.045637 7.964535 46 H 4.894649 7.421936 10.131590 3.959426 5.995329 47 H 6.780631 10.840858 14.517541 8.505533 9.636009 48 H 7.110597 9.882567 12.395964 6.213095 8.106504 6 7 8 9 10 6 N 0.000000 7 N 5.076082 0.000000 8 N 6.944227 2.253803 0.000000 9 N 7.605097 10.653103 12.650017 0.000000 10 C 3.219775 2.971847 4.484032 10.357991 0.000000 11 C 2.491774 4.450184 5.925838 10.037606 1.560251 12 C 3.560736 2.423776 3.604929 10.391003 1.545683 13 C 4.661746 3.413566 4.376851 11.802350 1.533383 14 C 3.018271 5.374885 7.004331 10.083412 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289724 4.634799 12.902586 2.575382 17 C 5.488476 3.707324 4.706405 12.196289 2.545599 18 C 1.375811 5.972997 7.738637 6.862019 4.427777 19 C 6.842750 5.211845 5.178308 14.200113 3.864623 20 C 6.823628 4.730793 5.240673 13.550680 3.840644 21 C 6.036060 2.196824 1.321908 12.239218 3.590380 22 C 2.313000 6.458714 7.928454 7.772942 4.804339 23 C 7.386168 5.372001 5.440599 14.472753 4.330026 24 C 2.450739 6.681792 8.582088 5.392648 5.533335 25 C 6.385366 1.323068 1.352047 11.694450 4.115735 26 C 3.739550 7.862296 9.654473 4.830679 6.822997 27 C 2.824420 6.477726 8.557727 4.833367 5.586912 28 C 4.872928 8.715721 10.576109 3.508789 7.918817 29 C 4.208938 7.485357 9.581605 3.511292 6.877992 30 C 5.066115 8.551858 10.547428 2.591305 7.948104 31 C 6.461059 9.681143 11.682586 1.162248 9.264821 32 H 3.327528 4.963803 6.079071 10.931091 2.143289 33 H 2.940043 2.725273 4.166195 9.409581 2.157530 34 H 4.034929 3.299853 3.917332 11.068463 2.192961 35 H 2.782158 5.277335 7.149380 9.292580 2.821640 36 H 4.055079 5.497626 6.954244 11.043925 2.762718 37 H 3.255060 6.380695 7.965404 10.132152 3.498323 38 H 3.769589 1.929055 4.057151 9.677399 1.932008 39 H 5.258210 3.564522 4.956436 11.492169 2.703829 40 H 7.575517 6.043430 5.725231 15.040091 4.727884 41 H 7.566501 5.313058 5.835535 13.962476 4.710960 42 H 6.385510 3.225928 2.150441 12.848318 3.997233 43 H 3.356522 7.315583 8.669443 7.745192 5.823517 44 H 7.091486 2.102305 2.148093 11.856008 4.950860 45 H 4.102939 8.278281 9.914106 5.632489 7.118243 46 H 2.440838 5.731350 7.891530 5.654987 4.800038 47 H 5.840503 9.667131 11.452911 3.488472 8.900257 48 H 4.838904 7.619933 9.775720 3.493138 7.203184 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898385 4.273310 2.218158 19 C 4.437438 4.399724 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162067 21 C 4.891702 2.531991 3.598997 6.106013 5.423363 22 C 3.911301 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543753 7.031995 5.322562 3.580381 25 C 5.633455 3.472783 4.210952 6.556562 6.140366 26 C 6.164376 6.685255 8.328175 6.595621 4.727016 27 C 5.209636 5.785361 7.039579 5.365053 4.114399 28 C 7.353955 7.809121 9.428931 7.668572 5.973146 29 C 6.571072 7.051334 8.307923 6.635104 5.499452 30 C 7.534306 7.974344 9.425679 7.691136 6.301630 31 C 8.908447 9.295357 10.723862 8.996564 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832217 4.230136 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078948 2.872485 3.903509 6.380765 5.604761 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482103 4.455649 5.010264 7.272323 6.979276 45 H 6.352384 6.867395 8.598834 6.902586 4.858213 46 H 4.552321 5.179609 6.189220 4.603454 3.702330 47 H 8.295289 8.715226 10.415139 8.644089 6.871675 48 H 7.033791 7.480636 8.555445 6.964825 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720226 4.288955 6.806555 4.478982 4.968646 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154905 25 C 4.861520 4.328651 7.237741 5.529107 5.053340 26 C 9.117618 9.145219 2.510049 10.482706 10.510232 27 C 8.097915 7.561343 2.478921 9.399753 8.933401 28 C 10.310569 10.136681 3.778513 11.668276 11.514813 29 C 9.417328 8.728032 3.758380 10.702002 10.089640 30 C 10.450987 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172362 5.699779 13.103938 12.536800 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602840 5.466096 5.744433 34 H 2.891721 4.130449 4.755223 4.170792 5.125248 35 H 4.566252 3.837882 4.079914 5.586696 4.992770 36 H 3.377548 2.988433 5.339511 4.157676 3.834870 37 H 4.549279 4.619436 4.296260 5.509136 5.565856 38 H 4.019691 2.911170 4.912675 5.076486 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644282 4.777231 7.078286 4.330021 5.335735 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749555 4.879503 7.945251 6.311829 5.509613 45 H 9.243671 9.539402 2.743478 10.610964 10.878282 46 H 7.330827 6.597811 2.663345 8.588031 7.958778 47 H 11.244277 11.168495 4.655468 12.610664 12.545279 48 H 9.755255 8.808433 4.626447 10.985233 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029967 8.838848 0.000000 24 C 7.794527 2.538645 9.791053 0.000000 25 C 2.086570 7.652996 5.590022 7.924473 0.000000 26 C 8.852612 3.030026 11.093488 1.402127 9.055830 27 C 7.936034 3.772587 9.744815 1.401826 7.709437 28 C 9.883974 4.412454 12.195320 2.423649 9.872889 29 C 9.069318 4.954925 10.977509 2.423791 8.649453 30 C 9.987124 5.218168 12.148552 2.801346 9.692481 31 C 11.210912 6.623674 13.417955 4.230403 10.765304 32 H 4.929361 4.213960 4.829998 5.685374 6.023662 33 H 3.208292 3.810972 6.127738 4.619749 3.868348 34 H 2.646651 4.575540 5.115134 6.014858 4.133100 35 H 6.382245 4.856901 5.738624 4.878542 6.504967 36 H 6.127437 5.779512 4.325408 6.384904 6.556328 37 H 6.989407 4.637624 5.936478 5.353098 7.577072 38 H 3.679610 5.651650 5.129467 5.596201 3.147045 39 H 4.684178 7.266563 3.374083 7.406547 4.284264 40 H 4.983934 8.500546 2.161516 9.970622 6.271241 41 H 5.760233 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924629 5.119673 8.182857 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474920 6.178977 8.491051 1.081304 45 H 9.020314 2.734646 11.339595 2.163448 9.450591 46 H 7.315616 4.032621 8.835653 2.144818 6.981961 47 H 10.746614 5.075064 13.187782 3.407519 10.795543 48 H 9.384228 5.896529 11.128785 3.407726 8.735345 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709760 4.911560 6.804958 6.148349 6.998981 34 H 7.048165 6.464154 8.264026 7.770545 8.588503 35 H 6.211561 4.667534 7.149912 5.852176 7.001064 36 H 7.676294 6.349145 8.732418 7.586821 8.698703 37 H 6.506704 5.546905 7.603076 6.796107 7.734594 38 H 6.924809 5.236888 7.774023 6.310382 7.511394 39 H 8.794844 7.002198 9.678300 8.076353 9.363718 40 H 11.139580 10.224112 12.374198 11.553802 12.569799 41 H 11.209324 9.477709 12.141181 10.556063 11.849049 42 H 9.172726 8.486669 10.285269 9.676584 10.519770 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621297 8.125490 10.326238 8.943057 10.019305 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314881 3.267285 0.000000 34 H 9.949087 2.606439 1.780764 0.000000 35 H 8.242561 3.058884 4.237518 4.730085 0.000000 36 H 9.976730 2.501385 4.709216 4.529978 1.776824 37 H 9.043376 2.479274 4.850792 4.872646 1.774743 38 H 8.676860 4.031684 2.579978 3.457965 3.467099 39 H 10.511519 4.295908 4.523060 4.587541 3.519188 40 H 13.926517 4.492675 6.144100 4.649955 6.461710 41 H 12.992839 5.783568 6.598872 6.127111 5.550933 42 H 11.790318 4.886871 3.595789 2.547121 6.814288 43 H 6.634987 5.148145 4.651364 5.356389 5.914035 44 H 10.994484 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913877 7.067261 6.678371 46 H 4.599323 5.561074 4.424018 5.957816 3.807814 47 H 2.672071 8.952576 7.694222 9.104390 8.170292 48 H 2.674057 8.040050 6.640323 8.296634 6.069022 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126646 4.676648 2.427349 0.000000 40 H 4.968829 6.162082 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391017 7.161941 4.508362 5.347404 4.613582 43 H 6.816736 5.600449 6.645076 8.327412 9.339357 44 H 7.239611 8.323977 3.672052 4.670917 7.088259 45 H 7.989389 6.720071 7.451815 9.301078 11.178759 46 H 5.514445 4.931971 4.326744 5.982565 9.464905 47 H 9.719780 8.518035 8.804427 10.736527 13.278709 48 H 7.830858 7.208513 6.397964 8.050642 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468837 7.588591 0.000000 44 H 5.794838 4.163030 9.281445 0.000000 45 H 11.648706 9.217486 2.264309 10.098747 0.000000 46 H 8.457017 7.930493 4.785619 7.373356 4.294283 47 H 13.193131 11.100791 4.711443 11.255824 2.455789 48 H 10.499108 10.081537 6.340756 8.909039 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980461852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 499. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2422 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001282 -0.000000960 2 9 0.000000129 -0.000001138 -0.000000471 3 9 -0.000000081 0.000000357 -0.000000140 4 8 -0.000000068 0.000000641 0.000000265 5 7 -0.000000003 -0.000000569 0.000001232 6 7 0.000000040 0.000000059 -0.000000667 7 7 -0.000000207 0.000000055 0.000001790 8 7 -0.000000048 -0.000000438 0.000002265 9 7 -0.000000187 0.000001415 0.000000093 10 6 -0.000000064 -0.000000001 0.000000002 11 6 0.000000097 -0.000000194 -0.000000735 12 6 -0.000000049 -0.000000602 0.000000574 13 6 -0.000000071 0.000000037 0.000000040 14 6 0.000000066 0.000000437 -0.000001248 15 6 0.000000044 -0.000000604 -0.000000695 16 6 0.000000145 -0.000000502 -0.000000086 17 6 -0.000000062 0.000000742 0.000000143 18 6 0.000000192 -0.000000469 -0.000000444 19 6 0.000000145 -0.000000404 -0.000000187 20 6 -0.000000095 0.000000874 0.000000036 21 6 -0.000000051 -0.000001014 0.000001621 22 6 0.000000185 -0.000001214 -0.000000852 23 6 -0.000000016 0.000000271 -0.000000075 24 6 0.000000059 -0.000000057 -0.000000464 25 6 -0.000000411 0.000000041 0.000002177 26 6 0.000000113 -0.000000412 -0.000000573 27 6 -0.000000046 0.000000683 -0.000000268 28 6 0.000000026 -0.000000070 -0.000000340 29 6 -0.000000181 0.000001066 -0.000000171 30 6 -0.000000118 0.000000677 -0.000000146 31 6 0.000000066 0.000001113 -0.000000138 32 1 0.000000179 -0.000000625 -0.000000971 33 1 0.000000025 -0.000000662 0.000000627 34 1 0.000000098 -0.000001164 0.000000377 35 1 0.000000038 0.000000915 -0.000001112 36 1 0.000000072 0.000000639 -0.000001297 37 1 0.000000162 0.000000305 -0.000001821 38 1 -0.000000163 0.000000640 0.000000760 39 1 -0.000000155 0.000001205 0.000000226 40 1 0.000000119 -0.000000867 -0.000000363 41 1 -0.000000176 0.000001387 0.000000172 42 1 0.000000007 -0.000001451 0.000001509 43 1 0.000000234 -0.000001578 -0.000000903 44 1 -0.000000322 0.000000439 0.000002667 45 1 0.000000191 -0.000000957 -0.000000795 46 1 -0.000000102 0.000000944 -0.000000197 47 1 0.000000103 -0.000000298 -0.000000518 48 1 -0.000000173 0.000001630 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000730 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 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -4.87D-11 DEPred=-5.28D-11 R= 9.22D-01 Trust test= 9.22D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.17874944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66034 0.33966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.010747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721280 2.571816 2 9 0 -3.563299 -1.081496 1.750265 3 9 0 -7.003156 -1.086601 -1.416436 4 8 0 -0.861111 0.262993 -1.266432 5 7 0 -2.108773 2.032587 0.713252 6 7 0 1.543375 -1.030787 0.240099 7 7 0 -1.804662 2.730424 -0.400554 8 7 0 -3.487935 3.731878 0.714484 9 7 0 8.626428 0.976660 -1.667262 10 6 0 -1.548771 -0.219169 -0.143090 11 6 0 -0.888393 -1.573952 0.260456 12 6 0 -1.411865 0.799738 1.011130 13 6 0 -3.027573 -0.455758 -0.472381 14 6 0 -0.801928 -2.522879 -0.935997 15 6 0 0.473204 -1.397057 0.874661 16 6 0 -3.961895 -0.872433 0.475515 17 6 0 -3.506030 -0.265240 -1.770076 18 6 0 2.642913 -0.977255 1.065332 19 6 0 -5.298928 -1.091077 0.190683 20 6 0 -4.839366 -0.472342 -2.107380 21 6 0 -3.115077 2.640416 1.360340 22 6 0 2.394471 -1.319088 2.371411 23 6 0 -5.715849 -0.882081 -1.115270 24 6 0 3.936039 -0.568146 0.499414 25 6 0 -2.661422 3.737619 -0.355503 26 6 0 5.118841 -0.609076 1.251254 27 6 0 3.995095 -0.122684 -0.828438 28 6 0 6.325089 -0.212481 0.699463 29 6 0 5.196971 0.275535 -1.390829 30 6 0 6.371525 0.234073 -0.628589 31 6 0 7.614810 0.643523 -1.202000 32 1 0 -1.536547 -2.017194 1.023377 33 1 0 -0.351206 1.024842 1.150437 34 1 0 -1.821688 0.405578 1.941204 35 1 0 -0.139628 -2.106786 -1.696432 36 1 0 -1.790446 -2.680101 -1.375168 37 1 0 -0.406732 -3.491423 -0.618865 38 1 0 -1.041921 1.220471 -1.327654 39 1 0 -2.795748 0.047109 -2.527379 40 1 0 -5.987951 -1.412715 0.962358 41 1 0 -5.199589 -0.321593 -3.118686 42 1 0 -3.531497 2.262202 2.283738 43 1 0 3.077076 -1.351422 3.208465 44 1 0 -2.680735 4.500097 -1.121971 45 1 0 5.103978 -0.961229 2.277591 46 1 0 3.079643 -0.093525 -1.408875 47 1 0 7.235628 -0.248713 1.288000 48 1 0 5.233700 0.620654 -2.418706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429947 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608812 4.267310 6.290360 0.000000 5 N 5.067120 3.590063 6.182223 2.933815 0.000000 6 N 2.560281 5.325533 8.705770 3.118503 4.790232 7 N 5.927970 4.716943 6.528862 2.779973 1.349082 8 N 7.147268 4.924132 6.333667 4.780941 2.188533 9 N 9.349038 12.825949 15.767177 9.522782 11.046555 10 C 3.857085 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101156 6.359230 2.388828 3.834250 12 C 3.665063 2.951953 6.380743 2.403895 1.447180 13 C 5.008229 2.370380 4.134545 2.416750 2.905474 14 C 3.915695 4.113242 6.383490 2.806024 5.017981 15 C 1.748712 4.142418 7.825693 3.020007 4.295942 16 C 5.219830 1.351878 3.588121 3.733421 3.453943 17 C 6.246787 3.614188 3.609651 2.743772 3.660499 18 C 2.536637 6.244764 9.960812 4.387883 5.635746 19 C 6.524275 2.333408 2.342486 4.863220 4.495269 20 C 7.390012 4.108629 2.353020 4.132122 4.656906 21 C 5.947537 3.769028 6.059563 4.199100 1.341949 22 C 1.711967 5.994773 10.134951 5.131832 5.853412 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620252 11.117791 5.178963 6.584019 25 C 7.067932 5.335869 6.576422 4.017951 2.086813 26 C 4.704571 8.709292 12.421249 6.546684 7.714029 27 C 4.969549 8.043528 11.056057 4.891147 6.654262 28 C 6.078417 9.981964 13.523433 7.465406 8.727575 29 C 6.287438 9.404804 12.275959 6.059372 7.803095 30 C 6.763992 10.300020 13.462800 7.260765 8.772153 31 C 8.189153 11.689384 14.721558 8.484704 10.007286 32 H 2.771177 2.347684 6.058259 3.301317 4.101749 33 H 3.279902 3.887672 7.436092 2.584893 2.072613 34 H 3.390635 2.298054 6.352004 3.351413 2.058506 35 H 4.375472 4.965125 6.944580 2.514218 5.178660 36 H 4.786856 3.932795 5.450990 3.088251 5.164519 37 H 3.825528 4.624332 7.066265 3.836854 5.931793 38 H 5.200387 4.596736 6.392714 0.976322 2.441926 39 H 6.453557 4.490113 4.496863 2.319356 3.862090 40 H 6.927116 2.570883 2.606847 5.836095 5.194245 41 H 8.345641 5.192454 2.595332 4.753418 5.457019 42 H 5.849651 3.386137 6.079325 4.871499 2.131500 43 H 2.447902 6.803955 11.093734 6.175788 6.676125 44 H 8.004269 6.338993 7.069740 4.613561 3.127905 45 H 4.436945 8.684137 12.658762 7.045644 7.964539 46 H 4.894648 7.421923 10.131589 3.959411 5.995285 47 H 6.780631 10.840851 14.517541 8.505536 9.636000 48 H 7.110596 9.882552 12.395964 6.213081 8.106456 6 7 8 9 10 6 N 0.000000 7 N 5.076072 0.000000 8 N 6.944214 2.253803 0.000000 9 N 7.605098 10.653069 12.649970 0.000000 10 C 3.219771 2.971846 4.484034 10.357982 0.000000 11 C 2.491774 4.450183 5.925840 10.037606 1.560251 12 C 3.560724 2.423776 3.604929 10.390978 1.545683 13 C 4.661744 3.413565 4.376857 11.802344 1.533383 14 C 3.018276 5.374883 7.004334 10.083423 2.548245 15 C 1.296953 4.883743 6.482458 8.864026 2.551788 16 C 5.512576 4.289724 4.634806 12.902578 2.575382 17 C 5.488476 3.707323 4.706412 12.196288 2.545599 18 C 1.375811 5.972992 7.738626 6.862019 4.427775 19 C 6.842748 5.211845 5.178316 14.200107 3.864622 20 C 6.823629 4.730793 5.240682 13.550680 3.840645 21 C 6.036046 2.196824 1.321908 12.239175 3.590383 22 C 2.313000 6.458719 7.928453 7.772942 4.804341 23 C 7.386168 5.372001 5.440608 14.472751 4.330026 24 C 2.450739 6.681778 8.582066 5.392648 5.533330 25 C 6.385355 1.323068 1.352047 11.694408 4.115736 26 C 3.739550 7.862292 9.654460 4.830679 6.822996 27 C 2.824420 6.477692 8.557686 4.833367 5.586901 28 C 4.872928 8.715709 10.576088 3.508789 7.918814 29 C 4.208939 7.485318 9.581558 3.511292 6.877981 30 C 5.066115 8.551831 10.547391 2.591305 7.948096 31 C 6.461059 9.681112 11.682543 1.162248 9.264813 32 H 3.327529 4.963803 6.079075 10.931092 2.143289 33 H 2.940028 2.725274 4.166194 9.409552 2.157530 34 H 4.034917 3.299853 3.917332 11.068437 2.192960 35 H 2.782162 5.277333 7.149383 9.292590 2.821640 36 H 4.055082 5.497623 6.954249 11.043935 2.762718 37 H 3.255068 6.380694 7.965407 10.132171 3.498323 38 H 3.769585 1.929053 4.057151 9.677384 1.932008 39 H 5.258211 3.564522 4.956442 11.492170 2.703829 40 H 7.575514 6.043430 5.725239 15.040084 4.727884 41 H 7.566503 5.313058 5.835545 13.962480 4.710960 42 H 6.385496 3.225927 2.150441 12.848274 3.997236 43 H 3.356522 7.315590 8.669444 7.745191 5.823520 44 H 7.091475 2.102305 2.148093 11.855964 4.950861 45 H 4.102938 8.278289 9.914107 5.632489 7.118245 46 H 2.440839 5.731304 7.891480 5.654988 4.800023 47 H 5.840503 9.667125 11.452896 3.488472 8.900256 48 H 4.838905 7.619883 9.775660 3.493138 7.203169 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483821 17 C 3.561996 3.640716 1.396149 3.620054 4.910189 18 C 3.670694 4.427399 5.898384 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852059 5.820564 20 C 4.736072 4.805315 2.440510 4.677365 6.162067 21 C 4.891704 2.531991 3.599003 6.106017 5.423361 22 C 3.911302 4.563768 6.183126 4.754474 2.436720 23 C 5.067113 5.086685 2.796763 5.183722 6.521457 24 C 4.933953 5.543739 7.031992 5.322567 3.580381 25 C 5.633455 3.472783 4.210955 6.556563 6.140365 26 C 6.164376 6.685248 8.328175 6.595621 4.727016 27 C 5.209637 5.785334 7.039572 5.365066 4.114400 28 C 7.353955 7.809109 9.428929 7.668575 5.973146 29 C 6.571073 7.051305 8.307916 6.635117 5.499453 30 C 7.534306 7.974323 9.425674 7.691145 6.301630 31 C 8.908448 9.295333 10.723856 8.996574 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573188 34 H 2.759437 1.090117 2.832217 4.230137 3.107015 35 H 2.161937 4.171014 3.544633 1.090888 2.736749 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735699 3.771427 3.741290 39 H 3.746714 3.873322 2.128294 3.621139 4.934120 40 H 5.150161 5.083099 3.426089 5.633033 6.461770 41 H 5.619023 5.714859 3.426162 5.380448 7.020259 42 H 5.078951 2.872485 3.903516 6.380771 5.604758 43 H 4.946233 5.441173 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010266 7.272323 6.979276 45 H 6.352383 6.867397 8.598835 6.902581 4.858212 46 H 4.552322 5.179574 6.189210 4.603473 3.702331 47 H 8.295289 8.715219 10.415138 8.644090 6.871675 48 H 7.033792 7.480600 8.555436 6.964843 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631920 6.808525 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720233 4.288961 6.806543 4.478990 4.968654 22 C 6.648106 7.285494 1.372740 7.999747 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903830 7.786318 1.469629 9.254912 9.154906 25 C 4.861523 4.328655 7.237733 5.529110 5.053344 26 C 9.117615 9.145221 2.510049 10.482703 10.510234 27 C 8.097907 7.561341 2.478921 9.399748 8.933401 28 C 10.310564 10.136682 3.778513 11.668272 11.514815 29 C 9.417319 8.728030 3.758380 10.701996 10.089640 30 C 10.450980 9.955823 4.270742 11.773985 11.330046 31 C 11.795435 11.172361 5.699779 13.103933 12.536801 32 H 2.737324 3.840780 4.307101 3.963153 4.805915 33 H 4.134278 4.488499 3.602830 5.466095 5.744434 34 H 2.891720 4.130449 4.755213 4.170791 5.125247 35 H 4.566257 3.837888 4.079915 5.586703 4.992778 36 H 3.377555 2.988434 5.339513 4.157683 3.834872 37 H 4.549281 4.619437 4.296265 5.509139 5.565858 38 H 4.019691 2.911170 4.912675 5.076486 4.230152 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642456 1.083369 3.409815 41 H 3.841041 2.165656 8.912953 3.399102 1.084079 42 H 3.644291 4.777240 7.078272 4.330032 5.335745 43 H 7.566080 8.324840 2.218450 8.906865 9.576067 44 H 5.749558 4.879506 7.945244 6.311832 5.509616 45 H 9.243669 9.539406 2.743478 10.610962 10.878285 46 H 7.330817 6.597807 2.663345 8.588024 7.958777 47 H 11.244273 11.168497 4.655468 12.610661 12.545282 48 H 9.755245 8.808429 4.626447 10.985226 10.136974 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029975 8.838846 0.000000 24 C 7.794505 2.538645 9.791052 0.000000 25 C 2.086570 7.652999 5.590026 7.924455 0.000000 26 C 8.852599 3.030027 11.093488 1.402127 9.055823 27 C 7.935995 3.772587 9.744813 1.401826 7.709398 28 C 9.883953 4.412454 12.195319 2.423649 9.872873 29 C 9.069275 4.954924 10.977506 2.423791 8.649408 30 C 9.987090 5.218167 12.148550 2.801346 9.692448 31 C 11.210872 6.623673 13.417953 4.230403 10.765265 32 H 4.929365 4.213959 4.829995 5.685375 6.023664 33 H 3.208290 3.810974 6.127738 4.619731 3.868348 34 H 2.646651 4.575538 5.115133 6.014842 4.133100 35 H 6.382248 4.856899 5.738632 4.878547 6.504967 36 H 6.127443 5.779510 4.325414 6.384908 6.556328 37 H 6.989410 4.637621 5.936481 5.353108 7.577073 38 H 3.679611 5.651657 5.129467 5.596197 3.147045 39 H 4.684183 7.266568 3.374083 7.406549 4.284267 40 H 4.983942 8.500541 2.161516 9.970617 6.271244 41 H 5.760241 9.423689 2.143443 9.829097 5.527628 42 H 1.081255 6.924624 5.119684 8.182834 3.146343 43 H 7.595598 1.080581 9.809715 2.947931 8.457575 44 H 3.131922 8.474925 6.178980 8.491035 1.081304 45 H 9.020314 2.734647 11.339595 2.163448 9.450598 46 H 7.315569 4.032620 8.835650 2.144818 6.981911 47 H 10.746599 5.075065 13.187782 3.407519 10.795533 48 H 9.384174 5.896528 11.128782 3.407726 8.735286 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133307 8.072623 7.511675 8.386585 33 H 5.709752 4.911526 6.804944 6.148313 6.998954 34 H 7.048156 6.464128 8.264013 7.770517 8.588481 35 H 6.211561 4.667548 7.149914 5.852190 7.001073 36 H 7.676294 6.349156 8.732420 7.586833 8.698711 37 H 6.506707 5.546928 7.603083 6.796131 7.734610 38 H 6.924811 5.236870 7.774020 6.310362 7.511382 39 H 8.794849 7.002197 9.678304 8.076353 9.363720 40 H 11.139576 10.224106 12.374193 11.553795 12.569793 41 H 11.209328 9.477711 12.141186 10.556066 11.849052 42 H 9.172710 8.486630 10.285245 9.676540 10.519734 43 H 2.924134 4.318466 4.259327 5.319253 5.300017 44 H 9.621291 8.125452 10.326223 8.943012 10.019272 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314853 3.267286 0.000000 34 H 9.949063 2.606441 1.780764 0.000000 35 H 8.242571 3.058884 4.237513 4.730084 0.000000 36 H 9.976739 2.501385 4.709214 4.529980 1.776824 37 H 9.043394 2.479273 4.850790 4.872646 1.774744 38 H 8.676846 4.031684 2.579979 3.457965 3.467098 39 H 10.511520 4.295905 4.523060 4.587540 3.519192 40 H 13.926510 4.492674 6.144100 4.649955 6.461717 41 H 12.992843 5.783565 6.598873 6.127111 5.550940 42 H 11.790278 4.886877 3.595787 2.547121 6.814292 43 H 6.634986 5.148144 4.651368 5.356388 5.914032 44 H 10.994445 6.956059 4.761086 5.185180 7.101981 45 H 4.581164 6.839934 5.913881 7.067261 6.678365 46 H 4.599324 5.561076 4.423974 5.957784 3.807836 47 H 2.672071 8.952575 7.694213 9.104381 8.170291 48 H 2.674057 8.040052 6.640280 8.296601 6.069041 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972028 4.807057 0.000000 39 H 3.126643 4.676647 2.427350 0.000000 40 H 4.968837 6.162086 6.053185 4.949699 0.000000 41 H 4.497185 6.266451 4.782464 2.502807 4.297323 42 H 6.391026 7.161946 4.508363 5.347411 4.613592 43 H 6.816734 5.600446 6.645085 8.327416 9.339351 44 H 7.239610 8.323977 3.672051 4.670920 7.088262 45 H 7.989384 6.720065 7.451824 9.301083 11.178756 46 H 5.514461 4.932002 4.326717 5.982562 9.464897 47 H 9.719780 8.518038 8.804428 10.736532 13.278704 48 H 7.830874 7.208543 6.397937 8.050640 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216488 0.000000 43 H 10.468839 7.588586 0.000000 44 H 5.794842 4.163030 9.281451 0.000000 45 H 11.648710 9.217482 2.264312 10.098755 0.000000 46 H 8.457019 7.930448 4.785618 7.373305 4.294283 47 H 13.193135 11.100773 4.711444 11.255816 2.455789 48 H 10.499111 10.081485 6.340755 8.908977 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757870 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983279798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000234 -0.000001320 -0.000000825 2 9 0.000000205 -0.000001190 -0.000000160 3 9 0.000000021 0.000000366 -0.000000131 4 8 -0.000000036 0.000000621 0.000000291 5 7 -0.000000184 -0.000000409 0.000001337 6 7 0.000000042 -0.000000025 -0.000000587 7 7 -0.000000045 0.000000170 0.000001627 8 7 -0.000000160 -0.000000733 0.000002517 9 7 -0.000000151 0.000001378 0.000000064 10 6 -0.000000072 -0.000000008 -0.000000020 11 6 0.000000072 -0.000000222 -0.000000802 12 6 0.000000062 -0.000000736 0.000000597 13 6 0.000000017 0.000000069 0.000000042 14 6 0.000000077 0.000000491 -0.000001251 15 6 0.000000185 -0.000000491 -0.000000819 16 6 0.000000033 -0.000000436 -0.000000465 17 6 -0.000000087 0.000000748 0.000000136 18 6 0.000000170 -0.000000404 -0.000000689 19 6 0.000000005 -0.000000426 -0.000000294 20 6 -0.000000078 0.000000867 0.000000085 21 6 -0.000000203 -0.000000880 0.000001647 22 6 0.000000143 -0.000001201 -0.000000820 23 6 -0.000000037 0.000000238 0.000000036 24 6 0.000000050 -0.000000038 -0.000000518 25 6 -0.000000232 -0.000000035 0.000002082 26 6 0.000000079 -0.000000378 -0.000000594 27 6 -0.000000010 0.000000668 -0.000000251 28 6 0.000000082 0.000000023 -0.000000550 29 6 -0.000000046 0.000001026 -0.000000064 30 6 -0.000000031 0.000000700 -0.000000211 31 6 -0.000000246 0.000001043 0.000000017 32 1 0.000000168 -0.000000644 -0.000000937 33 1 0.000000011 -0.000000659 0.000000616 34 1 0.000000095 -0.000001140 0.000000388 35 1 0.000000010 0.000000894 -0.000001080 36 1 0.000000082 0.000000633 -0.000001293 37 1 0.000000164 0.000000303 -0.000001826 38 1 -0.000000180 0.000000658 0.000000763 39 1 -0.000000177 0.000001215 0.000000239 40 1 0.000000157 -0.000000869 -0.000000368 41 1 -0.000000173 0.000001392 0.000000173 42 1 0.000000042 -0.000001435 0.000001410 43 1 0.000000284 -0.000001582 -0.000000834 44 1 -0.000000333 0.000000484 0.000002637 45 1 0.000000185 -0.000000943 -0.000000739 46 1 -0.000000072 0.000000927 -0.000000176 47 1 0.000000066 -0.000000294 -0.000000501 48 1 -0.000000189 0.000001582 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002637 RMS 0.000000729 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 0.000000038 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= 6.37D-12 DEPred=-1.01D-11 R=-6.30D-01 Trust test=-6.30D-01 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.59512087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94493 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 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2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 0.00000 0.00000 -0.00001 -0.00001 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00001 -0.00001 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00001 -0.00001 1.40694 D8 3.10188 -0.00000 0.00000 -0.00001 -0.00001 3.10187 D9 0.00170 -0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99421 -0.00000 0.00000 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-0.00000 -0.00820 D29 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D30 -0.90733 -0.00000 0.00000 -0.00001 -0.00001 -0.90734 D31 1.25611 -0.00000 0.00000 -0.00001 -0.00001 1.25610 D32 -2.97754 -0.00000 0.00000 -0.00001 -0.00001 -2.97755 D33 -2.97794 -0.00000 0.00000 -0.00001 -0.00001 -2.97795 D34 -0.81450 -0.00000 0.00000 -0.00001 -0.00001 -0.81451 D35 1.23504 -0.00000 0.00000 -0.00001 -0.00001 1.23503 D36 1.18914 -0.00000 0.00000 -0.00001 -0.00001 1.18913 D37 -2.93061 -0.00000 0.00000 -0.00001 -0.00001 -2.93062 D38 -0.88107 -0.00000 0.00000 -0.00001 -0.00001 -0.88108 D39 1.17210 0.00000 0.00000 0.00001 0.00001 1.17210 D40 -0.91222 -0.00000 0.00000 0.00001 0.00001 -0.91221 D41 -3.01295 -0.00000 0.00000 0.00001 0.00001 -3.01295 D42 -3.05994 0.00000 0.00000 0.00000 0.00000 -3.05993 D43 1.13893 0.00000 0.00000 0.00001 0.00001 1.13894 D44 -0.96180 0.00000 0.00000 0.00000 0.00000 -0.96180 D45 -0.95516 0.00000 0.00000 0.00001 0.00001 -0.95515 D46 -3.03947 -0.00000 0.00000 0.00001 0.00001 -3.03947 D47 1.14298 -0.00000 0.00000 0.00001 0.00001 1.14298 D48 -3.08548 -0.00000 0.00000 0.00000 0.00000 -3.08548 D49 0.06267 -0.00000 0.00000 0.00000 0.00000 0.06268 D50 1.13784 -0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 -0.00000 0.00000 0.00000 0.00000 -1.99718 D52 -0.97456 0.00000 0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 0.00000 0.00000 0.00000 0.00000 2.17360 D54 1.12465 0.00000 0.00000 -0.00000 -0.00000 1.12464 D55 -0.97655 0.00000 0.00000 -0.00001 -0.00001 -0.97655 D56 -3.06771 -0.00000 0.00000 -0.00001 -0.00001 -3.06771 D57 -1.06628 0.00000 0.00000 -0.00000 -0.00000 -1.06629 D58 3.11571 0.00000 0.00000 -0.00000 -0.00000 3.11570 D59 1.02455 0.00000 0.00000 -0.00000 -0.00000 1.02454 D60 -3.11776 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D61 1.06423 -0.00000 0.00000 -0.00001 -0.00001 1.06422 D62 -1.02693 -0.00000 0.00000 -0.00001 -0.00001 -1.02694 D63 1.93053 -0.00000 0.00000 -0.00003 -0.00003 1.93050 D64 -1.23581 -0.00000 0.00000 -0.00003 -0.00003 -1.23584 D65 -2.17801 -0.00000 0.00000 -0.00003 -0.00003 -2.17804 D66 0.93884 -0.00000 0.00000 -0.00003 -0.00003 0.93881 D67 -0.10802 -0.00000 0.00000 -0.00003 -0.00003 -0.10805 D68 3.00884 -0.00000 0.00000 -0.00003 -0.00003 3.00880 D69 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D70 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D71 3.13635 -0.00000 0.00000 0.00000 0.00000 3.13635 D72 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D73 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12895 -0.00000 0.00000 -0.00000 -0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D78 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 0.00000 0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 -0.00000 0.00000 -0.00001 -0.00001 -3.13456 D87 3.13829 0.00000 0.00000 0.00001 0.00001 3.13830 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03795 -0.00000 0.00000 -0.00003 -0.00003 -3.03798 D90 0.10441 -0.00000 0.00000 -0.00003 -0.00003 0.10438 D91 0.10929 -0.00000 0.00000 -0.00004 -0.00004 0.10925 D92 -3.03154 -0.00000 0.00000 -0.00004 -0.00004 -3.03158 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13594 -0.00000 0.00000 -0.00001 -0.00001 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.765313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721214 2.571828 2 9 0 -3.563310 -1.081517 1.750249 3 9 0 -7.003134 -1.086629 -1.416488 4 8 0 -0.861106 0.263040 -1.266402 5 7 0 -2.108815 2.032590 0.713292 6 7 0 1.543387 -1.030772 0.240099 7 7 0 -1.804700 2.730451 -0.400497 8 7 0 -3.488020 3.731845 0.714524 9 7 0 8.626464 0.976544 -1.667307 10 6 0 -1.548773 -0.219146 -0.143074 11 6 0 -0.888383 -1.573926 0.260459 12 6 0 -1.411889 0.799748 1.011160 13 6 0 -3.027569 -0.455747 -0.472383 14 6 0 -0.801910 -2.522842 -0.936002 15 6 0 0.473213 -1.397025 0.874665 16 6 0 -3.961895 -0.872445 0.475497 17 6 0 -3.506015 -0.265218 -1.770081 18 6 0 2.642923 -0.977229 1.065332 19 6 0 -5.298923 -1.091102 0.190649 20 6 0 -4.839345 -0.472334 -2.107401 21 6 0 -3.115147 2.640383 1.360370 22 6 0 2.394476 -1.319035 2.371418 23 6 0 -5.715833 -0.882096 -1.115305 24 6 0 3.936054 -0.568144 0.499408 25 6 0 -2.661486 3.737623 -0.355448 26 6 0 5.118848 -0.609029 1.251262 27 6 0 3.995122 -0.122755 -0.828468 28 6 0 6.325101 -0.212464 0.699461 29 6 0 5.197004 0.275435 -1.390869 30 6 0 6.371550 0.234015 -0.628615 31 6 0 7.614841 0.643434 -1.202037 32 1 0 -1.536534 -2.017181 1.023376 33 1 0 -0.351234 1.024866 1.150475 34 1 0 -1.821712 0.405571 1.941228 35 1 0 -0.139617 -2.106735 -1.696436 36 1 0 -1.790428 -2.680073 -1.375172 37 1 0 -0.406701 -3.491385 -0.618881 38 1 0 -1.041930 1.220516 -1.327616 39 1 0 -2.795729 0.047149 -2.527373 40 1 0 -5.987949 -1.412758 0.962314 41 1 0 -5.199559 -0.321577 -3.118709 42 1 0 -3.531575 2.262144 2.283753 43 1 0 3.077079 -1.351360 3.208474 44 1 0 -2.680803 4.500113 -1.121904 45 1 0 5.103975 -0.961122 2.277620 46 1 0 3.079677 -0.093629 -1.408916 47 1 0 7.235633 -0.248661 1.288010 48 1 0 5.233743 0.620497 -2.418765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608789 4.267309 6.290361 0.000000 5 N 5.067087 3.590055 6.182220 2.933816 0.000000 6 N 2.560281 5.325550 8.705769 3.118507 4.790269 7 N 5.927936 4.716939 6.528863 2.779978 1.349082 8 N 7.147237 4.924109 6.333635 4.780936 2.188533 9 N 9.349040 12.825985 15.767179 9.522804 11.046660 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359228 2.388828 3.834250 12 C 3.665032 2.951952 6.380745 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905470 14 C 3.915710 4.113234 6.383475 2.806031 5.017981 15 C 1.748712 4.142428 7.825694 3.019999 4.295947 16 C 5.219832 1.351878 3.588121 3.733421 3.453937 17 C 6.246779 3.614188 3.609651 2.743774 3.660497 18 C 2.536637 6.244783 9.960814 4.387878 5.635774 19 C 6.524280 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132123 4.656903 21 C 5.947508 3.769004 6.059537 4.199095 1.341949 22 C 1.711967 5.994788 10.134955 5.131814 5.853409 23 C 7.483952 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620277 11.117792 5.178967 6.584071 25 C 7.067898 5.335855 6.576406 4.017951 2.086813 26 C 4.704571 8.709311 12.421249 6.546678 7.714057 27 C 4.969550 8.043563 11.056060 4.891173 6.654365 28 C 6.078418 9.981988 13.523433 7.465407 8.727622 29 C 6.287439 9.404841 12.275961 6.059401 7.803209 30 C 6.763994 10.300053 13.462802 7.260781 8.772239 31 C 8.189154 11.689419 14.721559 8.484723 10.007383 32 H 2.771181 2.347687 6.058265 3.301317 4.101744 33 H 3.279866 3.887675 7.436093 2.584888 2.072613 34 H 3.390607 2.298058 6.352011 3.351413 2.058505 35 H 4.375487 4.965117 6.944555 2.514222 5.178662 36 H 4.786868 3.932779 5.450970 3.088266 5.164518 37 H 3.825554 4.624329 7.066255 3.836857 5.931793 38 H 5.200359 4.596734 6.392712 0.976322 2.441928 39 H 6.453546 4.490114 4.496863 2.319358 3.862090 40 H 6.927125 2.570882 2.606848 5.836095 5.194239 41 H 8.345636 5.192454 2.595331 4.753419 5.457018 42 H 5.849625 3.386104 6.079291 4.871491 2.131499 43 H 2.447901 6.803970 11.093739 6.175768 6.676118 44 H 8.004236 6.338980 7.069724 4.613563 3.127904 45 H 4.436945 8.684150 12.658763 7.045627 7.964532 46 H 4.894650 7.421962 10.131593 3.959456 5.995416 47 H 6.780632 10.840872 14.517541 8.505530 9.636032 48 H 7.110598 9.882595 12.395967 6.213123 8.106599 6 7 8 9 10 6 N 0.000000 7 N 5.076105 0.000000 8 N 6.944253 2.253803 0.000000 9 N 7.605097 10.653177 12.650119 0.000000 10 C 3.219784 2.971849 4.484025 10.358012 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560757 2.423776 3.604928 10.391052 1.545683 13 C 4.661751 3.413566 4.376836 11.802363 1.533382 14 C 3.018262 5.374890 7.004323 10.083390 2.548246 15 C 1.296953 4.883746 6.482462 8.864026 2.551787 16 C 5.512586 4.289722 4.634779 12.902603 2.575381 17 C 5.488475 3.707326 4.706390 12.196294 2.545598 18 C 1.375811 5.973014 7.738663 6.862019 4.427782 19 C 6.842754 5.211844 5.178285 14.200125 3.864622 20 C 6.823626 4.730795 5.240655 13.550680 3.840644 21 C 6.036086 2.196825 1.321908 12.239307 3.590373 22 C 2.313000 6.458709 7.928457 7.772944 4.804335 23 C 7.386169 5.372002 5.440577 14.472758 4.330026 24 C 2.450739 6.681826 8.582135 5.392649 5.533345 25 C 6.385391 1.323068 1.352047 11.694543 4.115732 26 C 3.739551 7.862312 9.654504 4.830679 6.823002 27 C 2.824418 6.477799 8.557814 4.833367 5.586934 28 C 4.872929 8.715751 10.576159 3.508789 7.918826 29 C 4.208937 7.485439 9.581706 3.511292 6.878016 30 C 5.066115 8.551918 10.547510 2.591305 7.948121 31 C 6.461059 9.681212 11.682680 1.162248 9.264840 32 H 3.327527 4.963802 6.079061 10.931088 2.143289 33 H 2.940072 2.725270 4.166199 9.409638 2.157530 34 H 4.034948 3.299853 3.917331 11.068510 2.192962 35 H 2.782151 5.277341 7.149374 9.292558 2.821639 36 H 4.055072 5.497633 6.954232 11.043904 2.762721 37 H 3.255042 6.380700 7.965396 10.132110 3.498323 38 H 3.769601 1.929059 4.057150 9.677435 1.932008 39 H 5.258207 3.564527 4.956426 11.492170 2.703830 40 H 7.575522 6.043427 5.725207 15.040105 4.727884 41 H 7.566497 5.313062 5.835519 13.962471 4.710959 42 H 6.385535 3.225927 2.150441 12.848406 3.997223 43 H 3.356522 7.315574 8.669446 7.745195 5.823512 44 H 7.091511 2.102306 2.148093 11.856108 4.950859 45 H 4.102942 8.278273 9.914110 5.632488 7.118240 46 H 2.440835 5.731446 7.891634 5.654987 4.800068 47 H 5.840504 9.667150 11.452949 3.488472 8.900262 48 H 4.838902 7.620038 9.775844 3.493138 7.203214 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899117 3.072683 0.000000 15 C 1.504156 2.897939 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834273 4.483827 17 C 3.561995 3.640717 1.396149 3.620046 4.910185 18 C 3.670694 4.427424 5.898389 4.273305 2.218158 19 C 4.437438 4.399725 2.449967 4.852046 5.820568 20 C 4.736071 4.805316 2.440510 4.677354 6.162064 21 C 4.891696 2.531991 3.598983 6.106004 5.423366 22 C 3.911301 4.563765 6.183125 4.754478 2.436720 23 C 5.067112 5.086686 2.796763 5.183708 6.521458 24 C 4.933953 5.543781 7.032002 5.322551 3.580381 25 C 5.633453 3.472783 4.210943 6.556561 6.140368 26 C 6.164377 6.685269 8.328178 6.595618 4.727017 27 C 5.209634 5.785414 7.039593 5.365026 4.114398 28 C 7.353955 7.809145 9.428936 7.668564 5.973147 29 C 6.571070 7.051391 8.307938 6.635075 5.499451 30 C 7.534305 7.974387 9.425689 7.691117 6.301629 31 C 8.908446 9.295404 10.723874 8.996543 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140378 2.573196 34 H 2.759437 1.090117 2.832222 4.230136 3.107022 35 H 2.161937 4.171018 3.544620 1.090888 2.736751 36 H 2.170837 4.236393 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217836 2.404950 2.735697 3.771432 3.741285 39 H 3.746714 3.873323 2.128295 3.621136 4.934114 40 H 5.150160 5.083099 3.426088 5.633018 6.461776 41 H 5.619021 5.714861 3.426162 5.380436 7.020254 42 H 5.078939 2.872484 3.903491 6.380751 5.604763 43 H 4.946233 5.441166 7.184536 5.796173 3.496981 44 H 6.482102 4.455649 5.010256 7.272324 6.979279 45 H 6.352387 6.867392 8.598833 6.902595 4.858215 46 H 4.552318 5.179677 6.189238 4.603416 3.702328 47 H 8.295290 8.715242 10.415142 8.644087 6.871676 48 H 7.033787 7.480704 8.555464 6.964788 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631931 6.808522 0.000000 19 C 1.384411 2.782277 7.990679 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720207 4.288942 6.806581 4.478963 4.968632 22 C 6.648113 7.285488 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903845 7.786317 1.469629 9.254924 9.154903 25 C 4.861508 4.328643 7.237762 5.529094 5.053330 26 C 9.117625 9.145217 2.510049 10.482712 10.510229 27 C 8.097931 7.561349 2.478921 9.399764 8.933403 28 C 10.310578 10.136679 3.778514 11.668283 11.514810 29 C 9.417344 8.728038 3.758380 10.702014 10.089642 30 C 10.451001 9.955827 4.270742 11.774000 11.330045 31 C 11.795458 11.172366 5.699779 13.103950 12.536801 32 H 2.737329 3.840785 4.307101 3.963159 4.805921 33 H 4.134279 4.488498 3.602861 5.466097 5.744433 34 H 2.891726 4.130454 4.755238 4.170798 5.125253 35 H 4.566243 3.837870 4.079911 5.586684 4.992755 36 H 3.377538 2.988431 5.339507 4.157663 3.834862 37 H 4.549276 4.619433 4.296249 5.509132 5.565850 38 H 4.019689 2.911168 4.912680 5.076484 4.230150 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152632 3.865596 8.642468 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644258 4.777216 7.078312 4.329996 5.335716 43 H 7.566088 8.324833 2.218450 8.906875 9.576063 44 H 5.749544 4.879497 7.945272 6.311817 5.509603 45 H 9.243674 9.539397 2.743479 10.610968 10.878278 46 H 7.330846 6.597819 2.663345 8.588044 7.958782 47 H 11.244284 11.168492 4.655468 12.610670 12.545276 48 H 9.755275 8.808442 4.626447 10.985247 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029949 8.838849 0.000000 24 C 7.794571 2.538646 9.791056 0.000000 25 C 2.086570 7.652995 5.590010 7.924515 0.000000 26 C 8.852642 3.030026 11.093489 1.402127 9.055854 27 C 7.936112 3.772589 9.744820 1.401826 7.709520 28 C 9.884019 4.412455 12.195322 2.423650 9.872931 29 C 9.069408 4.954927 10.977514 2.423792 8.649549 30 C 9.987197 5.218169 12.148555 2.801346 9.692556 31 C 11.210994 6.623675 13.417959 4.230403 10.765390 32 H 4.929350 4.213960 4.830001 5.685373 6.023657 33 H 3.208297 3.810970 6.127739 4.619784 3.868348 34 H 2.646650 4.575540 5.115140 6.014884 4.133099 35 H 6.382239 4.856905 5.738609 4.878533 6.504967 36 H 6.127424 5.779513 4.325397 6.384895 6.556325 37 H 6.989399 4.637626 5.936472 5.353076 7.577071 38 H 3.679609 5.651641 5.129466 5.596217 3.147046 39 H 4.684169 7.266556 3.374083 7.406544 4.284260 40 H 4.983914 8.500553 2.161516 9.970632 6.271227 41 H 5.760220 9.423682 2.143443 9.829089 5.527615 42 H 1.081255 6.924637 5.119651 8.182902 3.146343 43 H 7.595602 1.080581 9.809718 2.947932 8.457566 44 H 3.131922 8.474918 6.178965 8.491094 1.081304 45 H 9.020319 2.734646 11.339595 2.163449 9.450589 46 H 7.315710 4.032622 8.835659 2.144818 6.982065 47 H 10.746649 5.075064 13.187783 3.407519 10.795573 48 H 9.384337 5.896530 11.128791 3.407726 8.735467 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133302 8.072622 7.511671 8.386582 33 H 5.709778 4.911625 6.804987 6.148416 6.999031 34 H 7.048179 6.464201 8.264049 7.770596 8.588543 35 H 6.211562 4.667506 7.149907 5.852147 7.001047 36 H 7.676293 6.349122 8.732411 7.586796 8.698687 37 H 6.506696 5.546859 7.603059 6.796058 7.734558 38 H 6.924813 5.236928 7.774035 6.310426 7.511423 39 H 8.794839 7.002200 9.678295 8.076356 9.363718 40 H 11.139588 10.224125 12.374208 11.553815 12.569811 41 H 11.209318 9.477705 12.141175 10.556059 11.849043 42 H 9.172758 8.486744 10.285316 9.676670 10.519842 43 H 2.924133 4.318469 4.259328 5.319257 5.300020 44 H 9.621321 8.125576 10.326280 8.943159 10.019383 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314936 3.267283 0.000000 34 H 9.949131 2.606435 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730087 0.000000 36 H 9.976711 2.501384 4.709219 4.529976 1.776824 37 H 9.043336 2.479275 4.850796 4.872645 1.774743 38 H 8.676893 4.031684 2.579976 3.457966 3.467102 39 H 10.511520 4.295911 4.523059 4.587545 3.519176 40 H 13.926530 4.492678 6.144101 4.649960 6.461698 41 H 12.992834 5.783571 6.598872 6.127117 5.550916 42 H 11.790400 4.886856 3.595795 2.547120 6.814278 43 H 6.634990 5.148145 4.651359 5.356386 5.914040 44 H 10.994576 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913874 7.067259 6.678384 46 H 4.599323 5.561070 4.424100 5.957875 3.807771 47 H 2.672071 8.952576 7.694241 9.104406 8.170292 48 H 2.674057 8.040045 6.640403 8.296696 6.068983 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972040 4.807060 0.000000 39 H 3.126650 4.676646 2.427348 0.000000 40 H 4.968814 6.162077 6.053183 4.949699 0.000000 41 H 4.497177 6.266443 4.782463 2.502806 4.297324 42 H 6.390997 7.161928 4.508360 5.347393 4.613554 43 H 6.816738 5.600453 6.645065 8.327404 9.339366 44 H 7.239612 8.323978 3.672054 4.670914 7.088246 45 H 7.989397 6.720082 7.451806 9.301069 11.178765 46 H 5.514413 4.931909 4.326803 5.982571 9.464918 47 H 9.719778 8.518025 8.804432 10.736521 13.278717 48 H 7.830825 7.208450 6.398023 8.050649 11.895049 41 42 43 44 45 41 H 0.000000 42 H 6.216461 0.000000 43 H 10.468832 7.588599 0.000000 44 H 5.794830 4.163030 9.281440 0.000000 45 H 11.648700 9.217494 2.264306 10.098744 0.000000 46 H 8.457015 7.930581 4.785623 7.373464 4.294283 47 H 13.193123 11.100829 4.711443 11.255854 2.455788 48 H 10.499106 10.081640 6.340760 8.909170 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757882 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6975605394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3447 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000204 -0.000001459 -0.000001127 2 9 0.000000132 -0.000001125 -0.000000488 3 9 -0.000000031 0.000000357 -0.000000091 4 8 -0.000000158 0.000000595 0.000000108 5 7 -0.000000158 -0.000000766 0.000001399 6 7 0.000000240 -0.000000021 -0.000000671 7 7 -0.000000133 0.000000055 0.000001489 8 7 -0.000000154 -0.000000532 0.000002070 9 7 -0.000000077 0.000001437 0.000000029 10 6 0.000000092 -0.000000095 0.000000133 11 6 -0.000000015 -0.000000032 -0.000000652 12 6 -0.000000052 -0.000000503 0.000000530 13 6 -0.000000047 0.000000112 -0.000000172 14 6 0.000000159 0.000000326 -0.000001347 15 6 0.000000095 -0.000000542 -0.000000506 16 6 -0.000000064 -0.000000609 0.000000124 17 6 -0.000000063 0.000000748 0.000000137 18 6 -0.000000108 -0.000000534 -0.000000704 19 6 0.000000311 -0.000000385 -0.000000048 20 6 -0.000000214 0.000000838 0.000000112 21 6 0.000000171 -0.000000947 0.000001721 22 6 0.000000345 -0.000001092 -0.000000697 23 6 -0.000000025 0.000000334 -0.000000365 24 6 0.000000122 -0.000000049 -0.000000451 25 6 -0.000000448 0.000000245 0.000002454 26 6 0.000000207 -0.000000437 -0.000000539 27 6 -0.000000090 0.000000742 -0.000000369 28 6 0.000000036 -0.000000079 -0.000000293 29 6 -0.000000080 0.000001045 -0.000000088 30 6 0.000000026 0.000000749 -0.000000326 31 6 -0.000000296 0.000001017 0.000000054 32 1 0.000000182 -0.000000629 -0.000000996 33 1 -0.000000021 -0.000000615 0.000000660 34 1 0.000000074 -0.000001228 0.000000356 35 1 0.000000023 0.000000936 -0.000001079 36 1 0.000000059 0.000000659 -0.000001282 37 1 0.000000130 0.000000348 -0.000001794 38 1 -0.000000105 0.000000678 0.000000812 39 1 -0.000000116 0.000001197 0.000000251 40 1 0.000000094 -0.000000884 -0.000000375 41 1 -0.000000181 0.000001390 0.000000178 42 1 -0.000000033 -0.000001427 0.000001502 43 1 0.000000274 -0.000001524 -0.000000872 44 1 -0.000000279 0.000000385 0.000002639 45 1 0.000000161 -0.000000947 -0.000000807 46 1 -0.000000072 0.000000931 -0.000000162 47 1 0.000000084 -0.000000286 -0.000000527 48 1 -0.000000201 0.000001623 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002639 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000051 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= 2.82D-11 DEPred=-1.77D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.25356233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94493 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 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D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.700564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721304 2.571810 2 9 0 -3.563295 -1.081493 1.750268 3 9 0 -7.003164 -1.086589 -1.416418 4 8 0 -0.861112 0.262979 -1.266442 5 7 0 -2.108759 2.032585 0.713241 6 7 0 1.543371 -1.030793 0.240097 7 7 0 -1.804650 2.730415 -0.400569 8 7 0 -3.487904 3.731889 0.714478 9 7 0 8.626417 0.976697 -1.667246 10 6 0 -1.548770 -0.219177 -0.143096 11 6 0 -0.888397 -1.573961 0.260453 12 6 0 -1.411857 0.799732 1.011121 13 6 0 -3.027575 -0.455762 -0.472381 14 6 0 -0.801934 -2.522890 -0.935999 15 6 0 0.473202 -1.397070 0.874657 16 6 0 -3.961895 -0.872432 0.475519 17 6 0 -3.506037 -0.265243 -1.770074 18 6 0 2.642909 -0.977264 1.065330 19 6 0 -5.298930 -1.091070 0.190693 20 6 0 -4.839375 -0.472340 -2.107372 21 6 0 -3.115051 2.640427 1.360336 22 6 0 2.394469 -1.319107 2.371407 23 6 0 -5.715855 -0.882074 -1.115258 24 6 0 3.936034 -0.568146 0.499416 25 6 0 -2.661400 3.737618 -0.355516 26 6 0 5.118836 -0.609075 1.251257 27 6 0 3.995089 -0.122676 -0.828434 28 6 0 6.325082 -0.212471 0.699469 29 6 0 5.196964 0.275552 -1.390821 30 6 0 6.371517 0.234091 -0.628580 31 6 0 7.614800 0.643551 -1.201987 32 1 0 -1.536553 -2.017200 1.023374 33 1 0 -0.351196 1.024831 1.150425 34 1 0 -1.821680 0.405576 1.941197 35 1 0 -0.139631 -2.106802 -1.696433 36 1 0 -1.790453 -2.680108 -1.375171 37 1 0 -0.406744 -3.491436 -0.618865 38 1 0 -1.041918 1.220457 -1.327666 39 1 0 -2.795755 0.047102 -2.527380 40 1 0 -5.987951 -1.412705 0.962371 41 1 0 -5.199601 -0.321591 -3.118678 42 1 0 -3.531466 2.262221 2.283738 43 1 0 3.077074 -1.351444 3.208461 44 1 0 -2.680711 4.500092 -1.121987 45 1 0 5.103973 -0.961233 2.277592 46 1 0 3.079638 -0.093518 -1.408871 47 1 0 7.235620 -0.248701 1.288007 48 1 0 5.233692 0.620678 -2.418696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429944 0.000000 3 F 8.735249 4.675535 0.000000 4 O 4.608820 4.267310 6.290360 0.000000 5 N 5.067129 3.590067 6.182224 2.933815 0.000000 6 N 2.560281 5.325526 8.705770 3.118501 4.790220 7 N 5.927981 4.716946 6.528861 2.779971 1.349082 8 N 7.147276 4.924144 6.333680 4.780943 2.188533 9 N 9.349038 12.825935 15.767177 9.522775 11.046521 10 C 3.857090 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101153 6.359230 2.388828 3.834250 12 C 3.665072 2.951954 6.380742 2.403896 1.447180 13 C 5.008230 2.370380 4.134545 2.416750 2.905476 14 C 3.915690 4.113243 6.383496 2.806022 5.017981 15 C 1.748711 4.142413 7.825693 3.020010 4.295941 16 C 5.219829 1.351877 3.588121 3.733422 3.453946 17 C 6.246789 3.614188 3.609651 2.743773 3.660499 18 C 2.536636 6.244755 9.960811 4.387884 5.635735 19 C 6.524272 2.333408 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132122 4.656906 21 C 5.947544 3.769039 6.059574 4.199102 1.341949 22 C 1.711967 5.994766 10.134949 5.131837 5.853410 23 C 7.483949 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620242 11.117790 5.178961 6.583999 25 C 7.067941 5.335876 6.576428 4.017952 2.086814 26 C 4.704570 8.709281 12.421247 6.546683 7.714010 27 C 4.969549 8.043519 11.056058 4.891142 6.654237 28 C 6.078417 9.981952 13.523432 7.465404 8.727550 29 C 6.287438 9.404793 12.275960 6.059366 7.803065 30 C 6.763992 10.300008 13.462800 7.260760 8.772123 31 C 8.189152 11.689371 14.721557 8.484697 10.007253 32 H 2.771176 2.347681 6.058256 3.301316 4.101750 33 H 3.279912 3.887672 7.436092 2.584895 2.072613 34 H 3.390643 2.298054 6.352001 3.351414 2.058506 35 H 4.375467 4.965126 6.944590 2.514217 5.178660 36 H 4.786852 3.932799 5.450997 3.088245 5.164519 37 H 3.825519 4.624330 7.066268 3.836853 5.931793 38 H 5.200396 4.596737 6.392714 0.976322 2.441925 39 H 6.453561 4.490113 4.496863 2.319356 3.862089 40 H 6.927112 2.570884 2.606847 5.836095 5.194249 41 H 8.345642 5.192454 2.595332 4.753418 5.457019 42 H 5.849657 3.386152 6.079339 4.871503 2.131499 43 H 2.447903 6.803947 11.093731 6.175794 6.676125 44 H 8.004279 6.338999 7.069745 4.613561 3.127905 45 H 4.436944 8.684127 12.658759 7.045645 7.964523 46 H 4.894649 7.421914 10.131591 3.959405 5.995259 47 H 6.780631 10.840839 14.517539 8.505534 9.635976 48 H 7.110596 9.882541 12.395966 6.213073 8.106423 6 7 8 9 10 6 N 0.000000 7 N 5.076060 0.000000 8 N 6.944200 2.253803 0.000000 9 N 7.605097 10.653035 12.649920 0.000000 10 C 3.219767 2.971845 4.484038 10.357972 0.000000 11 C 2.491775 4.450182 5.925843 10.037607 1.560251 12 C 3.560712 2.423776 3.604929 10.390953 1.545683 13 C 4.661742 3.413565 4.376866 11.802337 1.533383 14 C 3.018280 5.374880 7.004339 10.083434 2.548245 15 C 1.296954 4.883743 6.482456 8.864026 2.551788 16 C 5.512573 4.289725 4.634817 12.902570 2.575382 17 C 5.488477 3.707321 4.706420 12.196287 2.545599 18 C 1.375811 5.972983 7.738610 6.862019 4.427772 19 C 6.842745 5.211845 5.178329 14.200101 3.864622 20 C 6.823631 4.730790 5.240692 13.550682 3.840645 21 C 6.036032 2.196824 1.321908 12.239131 3.590387 22 C 2.313000 6.458721 7.928448 7.772941 4.804342 23 C 7.386168 5.372000 5.440620 14.472750 4.330026 24 C 2.450739 6.681761 8.582040 5.392648 5.533325 25 C 6.385342 1.323068 1.352047 11.694363 4.115737 26 C 3.739550 7.862275 9.654432 4.830679 6.822991 27 C 2.824421 6.477666 8.557653 4.833366 5.586893 28 C 4.872928 8.715687 10.576053 3.508789 7.918808 29 C 4.208939 7.485288 9.581518 3.511291 6.877972 30 C 5.066115 8.551803 10.547350 2.591305 7.948088 31 C 6.461059 9.681080 11.682496 1.162248 9.264803 32 H 3.327529 4.963802 6.079079 10.931093 2.143288 33 H 2.940012 2.725276 4.166191 9.409523 2.157530 34 H 4.034906 3.299853 3.917332 11.068413 2.192960 35 H 2.782165 5.277330 7.149387 9.292600 2.821641 36 H 4.055085 5.497619 6.954256 11.043944 2.762716 37 H 3.255078 6.380692 7.965411 10.132192 3.498322 38 H 3.769579 1.929051 4.057153 9.677367 1.932007 39 H 5.258214 3.564517 4.956447 11.492171 2.703829 40 H 7.575511 6.043431 5.725254 15.040076 4.727885 41 H 7.566506 5.313055 5.835554 13.962485 4.710960 42 H 6.385482 3.225927 2.150441 12.848228 3.997241 43 H 3.356523 7.315593 8.669438 7.745189 5.823521 44 H 7.091463 2.102305 2.148093 11.855917 4.950861 45 H 4.102938 8.278277 9.914084 5.632489 7.118242 46 H 2.440839 5.731277 7.891448 5.654987 4.800015 47 H 5.840503 9.667104 11.452860 3.488471 8.900249 48 H 4.838905 7.619848 9.775616 3.493137 7.203160 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072693 0.000000 15 C 1.504156 2.897932 3.867300 2.484335 0.000000 16 C 3.159871 3.096077 1.394662 3.834286 4.483819 17 C 3.561997 3.640715 1.396149 3.620059 4.910191 18 C 3.670694 4.427390 5.898382 4.273315 2.218158 19 C 4.437438 4.399724 2.449967 4.852063 5.820562 20 C 4.736074 4.805314 2.440510 4.677371 6.162069 21 C 4.891706 2.531991 3.599011 6.106022 5.423359 22 C 3.911302 4.563767 6.183126 4.754473 2.436720 23 C 5.067114 5.086684 2.796763 5.183727 6.521457 24 C 4.933954 5.543723 7.031989 5.322573 3.580382 25 C 5.633456 3.472784 4.210959 6.556564 6.140364 26 C 6.164376 6.685233 8.328171 6.595627 4.727016 27 C 5.209638 5.785314 7.039568 5.365075 4.114400 28 C 7.353956 7.809091 9.428924 7.668583 5.973146 29 C 6.571074 7.051283 8.307911 6.635128 5.499453 30 C 7.534307 7.974301 9.425669 7.691155 6.301630 31 C 8.908448 9.295309 10.723850 8.996584 7.712264 32 H 1.094813 2.819717 2.626503 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140369 2.573186 34 H 2.759436 1.090117 2.832215 4.230137 3.107012 35 H 2.161937 4.171013 3.544638 1.090888 2.736748 36 H 2.170837 4.236391 2.700596 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771425 3.741292 39 H 3.746715 3.873321 2.128294 3.621143 4.934123 40 H 5.150160 5.083099 3.426089 5.633036 6.461767 41 H 5.619025 5.714859 3.426162 5.380454 7.020262 42 H 5.078955 2.872485 3.903527 6.380779 5.604756 43 H 4.946233 5.441173 7.184538 5.796166 3.496981 44 H 6.482103 4.455649 5.010269 7.272323 6.979275 45 H 6.352383 6.867385 8.598832 6.902585 4.858212 46 H 4.552323 5.179554 6.189207 4.603483 3.702332 47 H 8.295289 8.715201 10.415134 8.644097 6.871675 48 H 7.033793 7.480576 8.555431 6.964855 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631915 6.808526 0.000000 19 C 1.384410 2.782277 7.990666 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720244 4.288969 6.806528 4.479002 4.968663 22 C 6.648102 7.285496 1.372740 7.999743 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903825 7.786318 1.469629 9.254908 9.154907 25 C 4.861529 4.328658 7.237721 5.529117 5.053348 26 C 9.117609 9.145222 2.510049 10.482698 10.510235 27 C 8.097902 7.561342 2.478922 9.399744 8.933403 28 C 10.310557 10.136682 3.778513 11.668266 11.514816 29 C 9.417313 8.728030 3.758380 10.701991 10.089642 30 C 10.450973 9.955823 4.270741 11.773979 11.330047 31 C 11.795427 11.172361 5.699778 13.103927 12.536803 32 H 2.737320 3.840778 4.307102 3.963150 4.805913 33 H 4.134277 4.488500 3.602817 5.466095 5.744434 34 H 2.891718 4.130446 4.755202 4.170789 5.125244 35 H 4.566262 3.837897 4.079916 5.586709 4.992788 36 H 3.377560 2.988436 5.339515 4.157689 3.834877 37 H 4.549281 4.619440 4.296272 5.509140 5.565861 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598178 3.866425 2.150025 40 H 2.152632 3.865596 8.642451 1.083369 3.409815 41 H 3.841041 2.165656 8.912956 3.399102 1.084079 42 H 3.644306 4.777249 7.078255 4.330049 5.335756 43 H 7.566076 8.324842 2.218450 8.906860 9.576068 44 H 5.749563 4.879508 7.945233 6.311838 5.509619 45 H 9.243663 9.539406 2.743478 10.610956 10.878285 46 H 7.330812 6.597808 2.663345 8.588021 7.958780 47 H 11.244266 11.168497 4.655468 12.610655 12.545283 48 H 9.755238 8.808429 4.626447 10.985223 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859663 0.000000 23 C 5.029986 8.838845 0.000000 24 C 7.794480 2.538645 9.791051 0.000000 25 C 2.086570 7.652998 5.590032 7.924433 0.000000 26 C 8.852573 3.030026 11.093486 1.402127 9.055800 27 C 7.935965 3.772587 9.744813 1.401826 7.709368 28 C 9.883920 4.412453 12.195317 2.423649 9.872844 29 C 9.069238 4.954924 10.977506 2.423791 8.649372 30 C 9.987052 5.218167 12.148549 2.801345 9.692412 31 C 11.210831 6.623672 13.417951 4.230402 10.765224 32 H 4.929369 4.213959 4.829992 5.685376 6.023665 33 H 3.208287 3.810973 6.127738 4.619711 3.868348 34 H 2.646651 4.575536 5.115130 6.014827 4.133100 35 H 6.382252 4.856897 5.738641 4.878551 6.504969 36 H 6.127450 5.779510 4.325421 6.384913 6.556329 37 H 6.989414 4.637621 5.936484 5.353121 7.577074 38 H 3.679612 5.651661 5.129468 5.596189 3.147045 39 H 4.684188 7.266572 3.374083 7.406552 4.284268 40 H 4.983955 8.500536 2.161516 9.970612 6.271252 41 H 5.760248 9.423692 2.143443 9.829101 5.527631 42 H 1.081255 6.924616 5.119699 8.182808 3.146343 43 H 7.595592 1.080581 9.809712 2.947931 8.457575 44 H 3.131922 8.474924 6.178985 8.491013 1.081304 45 H 9.020292 2.734646 11.339593 2.163448 9.450580 46 H 7.315540 4.032620 8.835650 2.144818 6.981882 47 H 10.746566 5.075064 13.187780 3.407519 10.795504 48 H 9.384135 5.896528 11.128782 3.407726 8.735245 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133308 8.072624 7.511677 8.386586 33 H 5.709734 4.911501 6.804922 6.148286 6.998929 34 H 7.048141 6.464109 8.263995 7.770496 8.588460 35 H 6.211564 4.667557 7.149920 5.852201 7.001081 36 H 7.676299 6.349163 8.732427 7.586842 8.698719 37 H 6.506719 5.546945 7.603098 6.796150 7.734628 38 H 6.924804 5.236857 7.774011 6.310347 7.511369 39 H 8.794852 7.002200 9.678306 8.076355 9.363722 40 H 11.139569 10.224101 12.374186 11.553790 12.569786 41 H 11.209332 9.477716 12.141189 10.556071 11.849057 42 H 9.172681 8.486600 10.285210 9.676504 10.519696 43 H 2.924132 4.318465 4.259326 5.319252 5.300015 44 H 9.621269 8.125421 10.326193 8.942974 10.019235 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314825 3.267287 0.000000 34 H 9.949040 2.606442 1.780764 0.000000 35 H 8.242580 3.058884 4.237510 4.730083 0.000000 36 H 9.976748 2.501386 4.709211 4.529980 1.776824 37 H 9.043413 2.479272 4.850788 4.872645 1.774744 38 H 8.676831 4.031684 2.579981 3.457965 3.467097 39 H 10.511522 4.295904 4.523061 4.587538 3.519200 40 H 13.926503 4.492670 6.144099 4.649953 6.461723 41 H 12.992848 5.783563 6.598873 6.127108 5.550951 42 H 11.790235 4.886884 3.595782 2.547122 6.814299 43 H 6.634984 5.148144 4.651369 5.356387 5.914030 44 H 10.994402 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913867 7.067248 6.678366 46 H 4.599323 5.561077 4.423949 5.957766 3.807846 47 H 2.672070 8.952577 7.694192 9.104363 8.170297 48 H 2.674057 8.040053 6.640252 8.296579 6.069053 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972024 4.807056 0.000000 39 H 3.126643 4.676651 2.427349 0.000000 40 H 4.968844 6.162086 6.053186 4.949699 0.000000 41 H 4.497189 6.266456 4.782465 2.502807 4.297323 42 H 6.391037 7.161952 4.508365 5.347418 4.613611 43 H 6.816733 5.600445 6.645090 8.327421 9.339345 44 H 7.239610 8.323977 3.672051 4.670919 7.088269 45 H 7.989387 6.720073 7.451820 9.301086 11.178748 46 H 5.514469 4.932019 4.326702 5.982565 9.464894 47 H 9.719786 8.518052 8.804419 10.736534 13.278697 48 H 7.830884 7.208564 6.397919 8.050642 11.895022 41 42 43 44 45 41 H 0.000000 42 H 6.216498 0.000000 43 H 10.468841 7.588577 0.000000 44 H 5.794844 4.163030 9.281452 0.000000 45 H 11.648712 9.217456 2.264310 10.098738 0.000000 46 H 8.457024 7.930420 4.785618 7.373275 4.294283 47 H 13.193139 11.100737 4.711442 11.255787 2.455789 48 H 10.499117 10.081446 6.340754 8.908934 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757866 0.0627449 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6986061452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1278 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2358 2251. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000290 -0.000001268 -0.000000743 2 9 0.000000163 -0.000001197 -0.000000199 3 9 -0.000000076 0.000000359 -0.000000177 4 8 -0.000000062 0.000000677 0.000000366 5 7 0.000000016 -0.000000289 0.000001158 6 7 -0.000000132 -0.000000165 -0.000000499 7 7 -0.000000261 0.000000179 0.000001832 8 7 -0.000000161 -0.000000606 0.000002410 9 7 -0.000000261 0.000001328 0.000000127 10 6 -0.000000057 0.000000040 -0.000000048 11 6 0.000000270 -0.000000402 -0.000000841 12 6 0.000000086 -0.000000757 0.000000583 13 6 0.000000032 0.000000038 0.000000126 14 6 -0.000000006 0.000000590 -0.000001196 15 6 0.000000150 -0.000000249 -0.000000984 16 6 0.000000288 -0.000000370 -0.000000422 17 6 -0.000000123 0.000000773 0.000000082 18 6 0.000000335 -0.000000286 -0.000000525 19 6 -0.000000230 -0.000000451 -0.000000421 20 6 0.000000016 0.000000881 0.000000024 21 6 -0.000000298 -0.000000894 0.000001559 22 6 0.000000090 -0.000001232 -0.000000922 23 6 0.000000031 0.000000212 0.000000201 24 6 -0.000000030 -0.000000073 -0.000000533 25 6 -0.000000067 -0.000000198 0.000002074 26 6 0.000000017 -0.000000346 -0.000000626 27 6 -0.000000016 0.000000584 -0.000000110 28 6 0.000000044 0.000000040 -0.000000625 29 6 -0.000000096 0.000001051 -0.000000108 30 6 -0.000000125 0.000000643 -0.000000045 31 6 0.000000107 0.000001168 -0.000000176 32 1 0.000000168 -0.000000696 -0.000000901 33 1 0.000000036 -0.000000696 0.000000600 34 1 0.000000093 -0.000001102 0.000000398 35 1 0.000000004 0.000000873 -0.000001088 36 1 0.000000065 0.000000606 -0.000001330 37 1 0.000000191 0.000000248 -0.000001856 38 1 -0.000000192 0.000000638 0.000000736 39 1 -0.000000196 0.000001210 0.000000229 40 1 0.000000174 -0.000000865 -0.000000338 41 1 -0.000000154 0.000001385 0.000000204 42 1 0.000000003 -0.000001495 0.000001530 43 1 0.000000243 -0.000001634 -0.000000872 44 1 -0.000000382 0.000000497 0.000002688 45 1 0.000000207 -0.000000971 -0.000000739 46 1 -0.000000108 0.000000937 -0.000000205 47 1 0.000000083 -0.000000305 -0.000000495 48 1 -0.000000167 0.000001586 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002688 RMS 0.000000733 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 0.000000054 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= -1.36D-12 DEPred=-2.70D-11 R= 5.05D-02 Trust test= 5.05D-02 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.92510515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48998 0.51002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000035 0.000004 NO Predicted change in Energy=-2.199482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721255 2.571820 2 9 0 -3.563304 -1.081505 1.750258 3 9 0 -7.003148 -1.086611 -1.416456 4 8 0 -0.861109 0.263011 -1.266421 5 7 0 -2.108789 2.032588 0.713267 6 7 0 1.543380 -1.030782 0.240099 7 7 0 -1.804676 2.730434 -0.400532 8 7 0 -3.487966 3.731866 0.714500 9 7 0 8.626442 0.976615 -1.667279 10 6 0 -1.548772 -0.219161 -0.143084 11 6 0 -0.888389 -1.573942 0.260457 12 6 0 -1.411875 0.799741 1.011141 13 6 0 -3.027572 -0.455754 -0.472382 14 6 0 -0.801921 -2.522865 -0.935999 15 6 0 0.473208 -1.397045 0.874662 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506025 -0.265231 -1.770078 18 6 0 2.642917 -0.977245 1.065332 19 6 0 -5.298926 -1.091087 0.190669 20 6 0 -4.839359 -0.472338 -2.107388 21 6 0 -3.115104 2.640404 1.360352 22 6 0 2.394473 -1.319068 2.371413 23 6 0 -5.715843 -0.882086 -1.115283 24 6 0 3.936045 -0.568145 0.499412 25 6 0 -2.661445 3.737621 -0.355482 26 6 0 5.118843 -0.609056 1.251258 27 6 0 3.995106 -0.122712 -0.828450 28 6 0 6.325093 -0.212472 0.699463 29 6 0 5.196984 0.275495 -1.390845 30 6 0 6.371535 0.234051 -0.628599 31 6 0 7.614822 0.643489 -1.202014 32 1 0 -1.536542 -2.017189 1.023376 33 1 0 -0.351217 1.024851 1.150452 34 1 0 -1.821698 0.405575 1.941213 35 1 0 -0.139624 -2.106767 -1.696433 36 1 0 -1.790439 -2.680090 -1.375170 37 1 0 -0.406720 -3.491409 -0.618872 38 1 0 -1.041924 1.220488 -1.327639 39 1 0 -2.795741 0.047126 -2.527376 40 1 0 -5.987951 -1.412733 0.962341 41 1 0 -5.199578 -0.321585 -3.118695 42 1 0 -3.531526 2.262181 2.283744 43 1 0 3.077078 -1.351398 3.208469 44 1 0 -2.680760 4.500103 -1.121945 45 1 0 5.103976 -0.961184 2.277603 46 1 0 3.079657 -0.093568 -1.408891 47 1 0 7.235629 -0.248690 1.288005 48 1 0 5.233717 0.620591 -2.418730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067108 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705770 3.118504 4.790246 7 N 5.927957 4.716943 6.528862 2.779975 1.349082 8 N 7.147256 4.924126 6.333656 4.780939 2.188533 9 N 9.349039 12.825963 15.767178 9.522791 11.046595 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665051 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383485 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244771 9.960813 4.387881 5.635757 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947526 3.769021 6.059554 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131825 5.853410 23 C 7.483951 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620261 11.117792 5.178964 6.584038 25 C 7.067918 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546682 7.714039 27 C 4.969550 8.043542 11.056058 4.891158 6.654303 28 C 6.078417 9.981973 13.523433 7.465406 8.727592 29 C 6.287438 9.404819 12.275961 6.059384 7.803139 30 C 6.763993 10.300032 13.462801 7.260771 8.772186 31 C 8.189153 11.689397 14.721558 8.484711 10.007323 32 H 2.771178 2.347685 6.058261 3.301317 4.101747 33 H 3.279888 3.887673 7.436093 2.584892 2.072613 34 H 3.390625 2.298056 6.352006 3.351413 2.058505 35 H 4.375478 4.965121 6.944571 2.514219 5.178661 36 H 4.786860 3.932788 5.450983 3.088256 5.164519 37 H 3.825538 4.624330 7.066261 3.836855 5.931793 38 H 5.200376 4.596736 6.392713 0.976322 2.441927 39 H 6.453553 4.490114 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753418 5.457018 42 H 5.849642 3.386127 6.079313 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175781 6.676122 44 H 8.004256 6.338990 7.069735 4.613562 3.127905 45 H 4.436945 8.684141 12.658762 7.045637 7.964534 46 H 4.894649 7.421938 10.131591 3.959430 5.995337 47 H 6.780631 10.840858 14.517541 8.505533 9.636011 48 H 7.110597 9.882569 12.395966 6.213098 8.106512 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653110 12.650026 0.000000 10 C 3.219776 2.971847 4.484031 10.357993 0.000000 11 C 2.491774 4.450185 5.925838 10.037606 1.560251 12 C 3.560737 2.423776 3.604928 10.391007 1.545683 13 C 4.661747 3.413566 4.376850 11.802351 1.533383 14 C 3.018270 5.374885 7.004330 10.083410 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289724 4.634797 12.902588 2.575382 17 C 5.488476 3.707324 4.706404 12.196291 2.545599 18 C 1.375811 5.972999 7.738639 6.862019 4.427777 19 C 6.842750 5.211845 5.178306 14.200114 3.864622 20 C 6.823628 4.730793 5.240672 13.550681 3.840644 21 C 6.036062 2.196824 1.321908 12.239225 3.590379 22 C 2.313000 6.458715 7.928454 7.772942 4.804339 23 C 7.386168 5.372001 5.440597 14.472754 4.330026 24 C 2.450739 6.681796 8.582092 5.392648 5.533336 25 C 6.385369 1.323068 1.352047 11.694459 4.115735 26 C 3.739550 7.862298 9.654475 4.830679 6.822998 27 C 2.824420 6.477733 8.557735 4.833367 5.586914 28 C 4.872928 8.715724 10.576113 3.508789 7.918818 29 C 4.208938 7.485365 9.581615 3.511291 6.877995 30 C 5.066115 8.551864 10.547435 2.591305 7.948106 31 C 6.461059 9.681150 11.682594 1.162248 9.264823 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940045 2.725272 4.166195 9.409585 2.157530 34 H 4.034930 3.299853 3.917332 11.068466 2.192961 35 H 2.782158 5.277336 7.149380 9.292578 2.821640 36 H 4.055078 5.497627 6.954243 11.043923 2.762719 37 H 3.255059 6.380696 7.965404 10.132148 3.498323 38 H 3.769591 1.929056 4.057151 9.677403 1.932008 39 H 5.258210 3.564523 4.956435 11.492170 2.703829 40 H 7.575517 6.043430 5.725229 15.040092 4.727884 41 H 7.566501 5.313059 5.835535 13.962477 4.710960 42 H 6.385511 3.225927 2.150441 12.848325 3.997232 43 H 3.356522 7.315583 8.669443 7.745192 5.823517 44 H 7.091488 2.102306 2.148093 11.856018 4.950860 45 H 4.102940 8.278280 9.914105 5.632488 7.118243 46 H 2.440837 5.731360 7.891540 5.654987 4.800041 47 H 5.840503 9.667133 11.452914 3.488472 8.900258 48 H 4.838904 7.619944 9.775731 3.493138 7.203187 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162066 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543755 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164376 6.685256 8.328176 6.595621 4.727016 27 C 5.209636 5.785365 7.039581 5.365050 4.114399 28 C 7.353955 7.809123 9.428932 7.668571 5.973146 29 C 6.571072 7.051339 8.307925 6.635101 5.499452 30 C 7.534306 7.974348 9.425680 7.691135 6.301630 31 C 8.908447 9.295360 10.723863 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078947 2.872485 3.903508 6.380764 5.604760 43 H 4.946233 5.441170 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352385 6.867394 8.598834 6.902587 4.858213 46 H 4.552321 5.179615 6.189222 4.603451 3.702330 47 H 8.295289 8.715227 10.415139 8.644089 6.871675 48 H 7.033790 7.480642 8.555448 6.964821 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720225 4.288954 6.806557 4.478981 4.968646 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154905 25 C 4.861518 4.328651 7.237743 5.529106 5.053339 26 C 9.117619 9.145220 2.510049 10.482706 10.510232 27 C 8.097917 7.561345 2.478921 9.399754 8.933402 28 C 10.310570 10.136681 3.778513 11.668276 11.514813 29 C 9.417329 8.728033 3.758380 10.702003 10.089641 30 C 10.450988 9.955825 4.270742 11.773991 11.330046 31 C 11.795444 11.172364 5.699779 13.103939 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891722 4.130450 4.755223 4.170793 5.125249 35 H 4.566251 3.837882 4.079914 5.586695 4.992770 36 H 3.377548 2.988433 5.339511 4.157675 3.834869 37 H 4.549279 4.619436 4.296259 5.509136 5.565856 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644280 4.777231 7.078287 4.330020 5.335734 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749554 4.879503 7.945253 6.311828 5.509612 45 H 9.243671 9.539402 2.743478 10.610963 10.878282 46 H 7.330829 6.597812 2.663345 8.588032 7.958779 47 H 11.244277 11.168495 4.655468 12.610664 12.545279 48 H 9.755257 8.808435 4.626447 10.985235 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794530 2.538645 9.791054 0.000000 25 C 2.086570 7.652997 5.590021 7.924477 0.000000 26 C 8.852614 3.030026 11.093489 1.402127 9.055833 27 C 7.936041 3.772588 9.744816 1.401826 7.709445 28 C 9.883977 4.412454 12.195320 2.423649 9.872893 29 C 9.069326 4.954925 10.977510 2.423791 8.649463 30 C 9.987130 5.218168 12.148553 2.801346 9.692488 31 C 11.210919 6.623674 13.417955 4.230403 10.765312 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208292 3.810972 6.127738 4.619751 3.868348 34 H 2.646651 4.575539 5.115135 6.014859 4.133100 35 H 6.382245 4.856901 5.738623 4.878541 6.504967 36 H 6.127436 5.779512 4.325408 6.384903 6.556327 37 H 6.989406 4.637623 5.936478 5.353096 7.577072 38 H 3.679610 5.651651 5.129467 5.596204 3.147045 39 H 4.684178 7.266563 3.374083 7.406547 4.284264 40 H 4.983933 8.500546 2.161516 9.970623 6.271239 41 H 5.760233 9.423687 2.143443 9.829094 5.527623 42 H 1.081255 6.924629 5.119672 8.182860 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474921 6.178976 8.491056 1.081304 45 H 9.020314 2.734646 11.339595 2.163448 9.450591 46 H 7.315625 4.032621 8.835654 2.144818 6.981972 47 H 10.746616 5.075064 13.187783 3.407519 10.795546 48 H 9.384237 5.896529 11.128786 3.407726 8.735357 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709761 4.911565 6.804960 6.148354 6.998984 34 H 7.048165 6.464157 8.264027 7.770549 8.588505 35 H 6.211562 4.667532 7.149912 5.852174 7.001063 36 H 7.676294 6.349143 8.732417 7.586819 8.698702 37 H 6.506704 5.546901 7.603075 6.796103 7.734591 38 H 6.924810 5.236893 7.774025 6.310387 7.511397 39 H 8.794845 7.002199 9.678301 8.076355 9.363720 40 H 11.139580 10.224114 12.374198 11.553803 12.569800 41 H 11.209324 9.477710 12.141182 10.556064 11.849049 42 H 9.172727 8.486675 10.285271 9.676591 10.519775 43 H 2.924133 4.318467 4.259327 5.319254 5.300018 44 H 9.621300 8.125499 10.326243 8.943068 10.019313 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314885 3.267285 0.000000 34 H 9.949090 2.606439 1.780764 0.000000 35 H 8.242559 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043372 2.479274 4.850792 4.872646 1.774743 38 H 8.676864 4.031684 2.579978 3.457965 3.467100 39 H 10.511520 4.295908 4.523060 4.587542 3.519187 40 H 13.926518 4.492675 6.144100 4.649956 6.461710 41 H 12.992840 5.783568 6.598872 6.127112 5.550932 42 H 11.790324 4.886870 3.595790 2.547121 6.814288 43 H 6.634987 5.148145 4.651364 5.356388 5.914035 44 H 10.994494 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913876 7.067259 6.678373 46 H 4.599323 5.561074 4.424025 5.957820 3.807810 47 H 2.672071 8.952576 7.694222 9.104390 8.170292 48 H 2.674057 8.040049 6.640329 8.296639 6.069018 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968828 6.162082 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391015 7.161940 4.508362 5.347404 4.613580 43 H 6.816736 5.600449 6.645077 8.327412 9.339357 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989390 6.720073 7.451815 9.301078 11.178759 46 H 5.514442 4.931965 4.326751 5.982566 9.464906 47 H 9.719780 8.518034 8.804429 10.736528 13.278709 48 H 7.830855 7.208507 6.397971 8.050644 11.895036 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468837 7.588591 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648706 9.217484 2.264309 10.098747 0.000000 46 H 8.457018 7.930501 4.785620 7.373367 4.294283 47 H 13.193131 11.100793 4.711443 11.255828 2.455789 48 H 10.499110 10.081546 6.340757 8.909052 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980009104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2829. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3644 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2829. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000001359 -0.000000935 2 9 0.000000166 -0.000001160 -0.000000337 3 9 0.000000000 0.000000365 -0.000000108 4 8 -0.000000106 0.000000665 0.000000250 5 7 0.000000023 -0.000000466 0.000001100 6 7 0.000000079 0.000000006 -0.000000605 7 7 -0.000000322 0.000000094 0.000001731 8 7 -0.000000259 -0.000000431 0.000002269 9 7 -0.000000162 0.000001410 0.000000078 10 6 0.000000025 0.000000014 0.000000007 11 6 0.000000107 -0.000000189 -0.000000741 12 6 -0.000000030 -0.000000582 0.000000588 13 6 0.000000021 0.000000080 -0.000000048 14 6 0.000000093 0.000000443 -0.000001275 15 6 0.000000123 -0.000000514 -0.000000718 16 6 0.000000057 -0.000000516 -0.000000110 17 6 -0.000000139 0.000000747 0.000000064 18 6 0.000000116 -0.000000464 -0.000000617 19 6 0.000000063 -0.000000411 -0.000000229 20 6 -0.000000098 0.000000854 0.000000115 21 6 -0.000000024 -0.000001069 0.000001765 22 6 0.000000220 -0.000001157 -0.000000831 23 6 -0.000000024 0.000000291 -0.000000169 24 6 0.000000067 -0.000000056 -0.000000476 25 6 -0.000000086 -0.000000077 0.000002167 26 6 0.000000081 -0.000000408 -0.000000583 27 6 -0.000000061 0.000000669 -0.000000243 28 6 0.000000032 -0.000000064 -0.000000346 29 6 -0.000000179 0.000001053 -0.000000145 30 6 -0.000000087 0.000000695 -0.000000187 31 6 -0.000000008 0.000001099 -0.000000098 32 1 0.000000159 -0.000000648 -0.000000953 33 1 -0.000000007 -0.000000665 0.000000629 34 1 0.000000086 -0.000001185 0.000000397 35 1 0.000000019 0.000000910 -0.000001087 36 1 0.000000063 0.000000640 -0.000001296 37 1 0.000000156 0.000000310 -0.000001815 38 1 -0.000000146 0.000000615 0.000000782 39 1 -0.000000159 0.000001195 0.000000259 40 1 0.000000123 -0.000000872 -0.000000354 41 1 -0.000000164 0.000001385 0.000000201 42 1 -0.000000023 -0.000001451 0.000001536 43 1 0.000000253 -0.000001572 -0.000000872 44 1 -0.000000343 0.000000465 0.000002655 45 1 0.000000190 -0.000000954 -0.000000790 46 1 -0.000000074 0.000000939 -0.000000178 47 1 0.000000106 -0.000000294 -0.000000513 48 1 -0.000000175 0.000001623 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002655 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000027 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= -5.68D-11 DEPred=-2.20D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.23186607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 -0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 0.00000 0.00000 0.00001 0.00001 3.10188 D9 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 1.08934 0.00000 0.00000 0.00001 0.00001 1.08935 D12 -3.13123 0.00000 0.00000 0.00001 0.00001 -3.13122 D13 2.09611 0.00000 0.00000 0.00002 0.00002 2.09613 D14 -2.10352 0.00000 0.00000 0.00002 0.00002 -2.10350 D15 -0.04090 0.00000 0.00000 0.00002 0.00002 -0.04088 D16 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00701 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10160 -0.00000 0.00000 -0.00001 -0.00001 -3.10160 D19 0.04681 0.00000 0.00000 -0.00001 -0.00001 0.04680 D20 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 -0.00000 0.00000 -0.00000 -0.00000 -3.12479 D22 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13385 D24 0.00415 -0.00000 0.00000 0.00000 0.00000 0.00416 D25 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90733 0.00000 0.00000 0.00001 0.00001 -0.90732 D31 1.25610 0.00000 0.00000 0.00001 0.00001 1.25611 D32 -2.97754 0.00000 0.00000 0.00001 0.00001 -2.97753 D33 -2.97794 0.00000 0.00000 0.00001 0.00001 -2.97793 D34 -0.81450 0.00000 0.00000 0.00001 0.00001 -0.81450 D35 1.23503 0.00000 0.00000 0.00001 0.00001 1.23504 D36 1.18914 0.00000 0.00000 0.00001 0.00001 1.18915 D37 -2.93061 0.00000 0.00000 0.00001 0.00001 -2.93060 D38 -0.88107 0.00000 0.00000 0.00001 0.00001 -0.88106 D39 1.17210 -0.00000 0.00000 -0.00000 -0.00000 1.17209 D40 -0.91222 0.00000 0.00000 -0.00000 -0.00000 -0.91222 D41 -3.01295 0.00000 0.00000 -0.00000 -0.00000 -3.01296 D42 -3.05994 -0.00000 0.00000 -0.00000 -0.00000 -3.05994 D43 1.13893 -0.00000 0.00000 -0.00000 -0.00000 1.13893 D44 -0.96180 -0.00000 0.00000 -0.00000 -0.00000 -0.96180 D45 -0.95516 -0.00000 0.00000 -0.00000 -0.00000 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00000 -0.00000 -3.03948 D47 1.14298 0.00000 0.00000 -0.00000 -0.00000 1.14297 D48 -3.08548 0.00000 0.00000 -0.00000 -0.00000 -3.08549 D49 0.06267 0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 -0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 0.00000 0.00000 0.00000 1.12465 D55 -0.97655 -0.00000 0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 -0.00000 0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 -0.00000 0.00000 0.00000 0.00000 -1.06628 D58 3.11571 -0.00000 0.00000 0.00000 0.00000 3.11571 D59 1.02455 0.00000 0.00000 0.00000 0.00000 1.02455 D60 -3.11777 0.00000 0.00000 0.00000 0.00000 -3.11776 D61 1.06422 0.00000 0.00000 0.00000 0.00000 1.06423 D62 -1.02694 0.00000 0.00000 0.00000 0.00000 -1.02693 D63 1.93052 0.00000 0.00000 0.00002 0.00002 1.93054 D64 -1.23582 0.00000 0.00000 0.00002 0.00002 -1.23579 D65 -2.17802 0.00000 0.00000 0.00002 0.00002 -2.17800 D66 0.93883 0.00000 0.00000 0.00002 0.00002 0.93886 D67 -0.10803 0.00000 0.00000 0.00002 0.00002 -0.10801 D68 3.00882 0.00000 0.00000 0.00002 0.00002 3.00885 D69 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 -0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00000 0.00000 -3.13456 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03796 0.00000 0.00000 0.00002 0.00002 -3.03795 D90 0.10440 0.00000 0.00000 0.00002 0.00002 0.10442 D91 0.10927 0.00000 0.00000 0.00002 0.00002 0.10929 D92 -3.03155 0.00000 0.00000 0.00002 0.00002 -3.03153 D93 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000038 0.000004 NO Predicted change in Energy=-8.033069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721303 2.571811 2 9 0 -3.563296 -1.081490 1.750269 3 9 0 -7.003164 -1.086590 -1.416419 4 8 0 -0.861112 0.262978 -1.266442 5 7 0 -2.108758 2.032585 0.713239 6 7 0 1.543371 -1.030792 0.240099 7 7 0 -1.804649 2.730415 -0.400571 8 7 0 -3.487904 3.731889 0.714475 9 7 0 8.626416 0.976699 -1.667246 10 6 0 -1.548770 -0.219177 -0.143095 11 6 0 -0.888397 -1.573961 0.260454 12 6 0 -1.411856 0.799733 1.011120 13 6 0 -3.027575 -0.455762 -0.472381 14 6 0 -0.801934 -2.522891 -0.935997 15 6 0 0.473201 -1.397070 0.874659 16 6 0 -3.961895 -0.872430 0.475520 17 6 0 -3.506036 -0.265245 -1.770075 18 6 0 2.642909 -0.977264 1.065330 19 6 0 -5.298930 -1.091069 0.190693 20 6 0 -4.839374 -0.472343 -2.107373 21 6 0 -3.115051 2.640427 1.360334 22 6 0 2.394469 -1.319108 2.371407 23 6 0 -5.715854 -0.882075 -1.115258 24 6 0 3.936034 -0.568146 0.499416 25 6 0 -2.661399 3.737617 -0.355519 26 6 0 5.118837 -0.609083 1.251254 27 6 0 3.995087 -0.122668 -0.828431 28 6 0 6.325083 -0.212478 0.699466 29 6 0 5.196961 0.275561 -1.390818 30 6 0 6.371517 0.234092 -0.628580 31 6 0 7.614799 0.643553 -1.201987 32 1 0 -1.536552 -2.017199 1.023376 33 1 0 -0.351195 1.024832 1.150425 34 1 0 -1.821680 0.405578 1.941197 35 1 0 -0.139631 -2.106803 -1.696432 36 1 0 -1.790453 -2.680110 -1.375169 37 1 0 -0.406744 -3.491437 -0.618862 38 1 0 -1.041918 1.220456 -1.327666 39 1 0 -2.795754 0.047098 -2.527381 40 1 0 -5.987952 -1.412702 0.962372 41 1 0 -5.199600 -0.321595 -3.118679 42 1 0 -3.531467 2.262222 2.283736 43 1 0 3.077075 -1.351445 3.208461 44 1 0 -2.680711 4.500091 -1.121991 45 1 0 5.103976 -0.961248 2.277586 46 1 0 3.079634 -0.093505 -1.408866 47 1 0 7.235622 -0.248715 1.288002 48 1 0 5.233688 0.620693 -2.418691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735249 4.675535 0.000000 4 O 4.608820 4.267310 6.290360 0.000000 5 N 5.067130 3.590066 6.182225 2.933815 0.000000 6 N 2.560281 5.325526 8.705769 3.118500 4.790219 7 N 5.927981 4.716945 6.528861 2.779971 1.349082 8 N 7.147276 4.924142 6.333680 4.780943 2.188533 9 N 9.349038 12.825935 15.767176 9.522774 11.046519 10 C 3.857090 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101155 6.359230 2.388828 3.834250 12 C 3.665072 2.951954 6.380743 2.403896 1.447180 13 C 5.008231 2.370381 4.134545 2.416750 2.905476 14 C 3.915689 4.113244 6.383495 2.806022 5.017981 15 C 1.748711 4.142414 7.825693 3.020010 4.295941 16 C 5.219830 1.351878 3.588121 3.733422 3.453946 17 C 6.246789 3.614188 3.609651 2.743772 3.660500 18 C 2.536636 6.244756 9.960811 4.387884 5.635735 19 C 6.524273 2.333409 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132122 4.656907 21 C 5.947545 3.769037 6.059574 4.199102 1.341949 22 C 1.711967 5.994767 10.134949 5.131837 5.853411 23 C 7.483949 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620243 11.117790 5.178960 6.583999 25 C 7.067942 5.335874 6.576427 4.017952 2.086814 26 C 4.704570 8.709283 12.421248 6.546684 7.714014 27 C 4.969549 8.043518 11.056056 4.891139 6.654231 28 C 6.078417 9.981954 13.523432 7.465404 8.727553 29 C 6.287438 9.404792 12.275959 6.059363 7.803059 30 C 6.763992 10.300009 13.462799 7.260759 8.772122 31 C 8.189152 11.689371 14.721556 8.484696 10.007251 32 H 2.771176 2.347683 6.058256 3.301317 4.101751 33 H 3.279913 3.887672 7.436092 2.584895 2.072613 34 H 3.390644 2.298054 6.352001 3.351414 2.058506 35 H 4.375467 4.965127 6.944589 2.514217 5.178659 36 H 4.786852 3.932800 5.450996 3.088245 5.164520 37 H 3.825519 4.624332 7.066268 3.836853 5.931793 38 H 5.200396 4.596737 6.392714 0.976322 2.441925 39 H 6.453560 4.490113 4.496863 2.319355 3.862090 40 H 6.927113 2.570883 2.606847 5.836095 5.194248 41 H 8.345642 5.192454 2.595332 4.753418 5.457020 42 H 5.849658 3.386150 6.079339 4.871502 2.131500 43 H 2.447903 6.803949 11.093731 6.175794 6.676126 44 H 8.004280 6.338997 7.069745 4.613560 3.127905 45 H 4.436944 8.684130 12.658760 7.045647 7.964531 46 H 4.894648 7.421911 10.131589 3.959400 5.995249 47 H 6.780631 10.840841 14.517540 8.505535 9.635981 48 H 7.110596 9.882539 12.395963 6.213069 8.106414 6 7 8 9 10 6 N 0.000000 7 N 5.076059 0.000000 8 N 6.944199 2.253803 0.000000 9 N 7.605098 10.653032 12.649917 0.000000 10 C 3.219766 2.971845 4.484038 10.357971 0.000000 11 C 2.491775 4.450182 5.925843 10.037607 1.560251 12 C 3.560712 2.423776 3.604929 10.390951 1.545683 13 C 4.661741 3.413565 4.376865 11.802336 1.533383 14 C 3.018281 5.374880 7.004339 10.083434 2.548245 15 C 1.296954 4.883742 6.482456 8.864026 2.551788 16 C 5.512573 4.289724 4.634816 12.902569 2.575382 17 C 5.488476 3.707322 4.706421 12.196286 2.545599 18 C 1.375811 5.972983 7.738611 6.862019 4.427772 19 C 6.842745 5.211845 5.178328 14.200101 3.864623 20 C 6.823630 4.730791 5.240693 13.550680 3.840645 21 C 6.036032 2.196824 1.321908 12.239129 3.590386 22 C 2.313000 6.458722 7.928449 7.772941 4.804342 23 C 7.386167 5.372000 5.440620 14.472748 4.330026 24 C 2.450739 6.681760 8.582040 5.392648 5.533324 25 C 6.385342 1.323068 1.352047 11.694361 4.115737 26 C 3.739549 7.862279 9.654437 4.830679 6.822992 27 C 2.824421 6.477660 8.557647 4.833366 5.586891 28 C 4.872928 8.715690 10.576057 3.508789 7.918808 29 C 4.208939 7.485282 9.581511 3.511291 6.877970 30 C 5.066115 8.551801 10.547348 2.591305 7.948087 31 C 6.461059 9.681078 11.682494 1.162248 9.264803 32 H 3.327529 4.963803 6.079080 10.931093 2.143289 33 H 2.940011 2.725276 4.166192 9.409521 2.157530 34 H 4.034906 3.299853 3.917332 11.068412 2.192960 35 H 2.782166 5.277330 7.149387 9.292600 2.821641 36 H 4.055086 5.497619 6.954256 11.043945 2.762717 37 H 3.255078 6.380692 7.965411 10.132192 3.498323 38 H 3.769579 1.929051 4.057153 9.677366 1.932007 39 H 5.258212 3.564519 4.956449 11.492169 2.703828 40 H 7.575511 6.043430 5.725252 15.040076 4.727885 41 H 7.566505 5.313056 5.835556 13.962483 4.710960 42 H 6.385482 3.225927 2.150441 12.848227 3.997241 43 H 3.356522 7.315594 8.669440 7.745190 5.823522 44 H 7.091462 2.102305 2.148093 11.855915 4.950861 45 H 4.102938 8.278285 9.914093 5.632489 7.118244 46 H 2.440839 5.731265 7.891437 5.654987 4.800010 47 H 5.840503 9.667109 11.452867 3.488472 8.900251 48 H 4.838906 7.619838 9.775605 3.493138 7.203157 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899115 3.072692 0.000000 15 C 1.504156 2.897931 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834286 4.483820 17 C 3.561996 3.640716 1.396149 3.620058 4.910190 18 C 3.670694 4.427390 5.898382 4.273315 2.218158 19 C 4.437438 4.399724 2.449967 4.852063 5.820563 20 C 4.736073 4.805315 2.440510 4.677370 6.162068 21 C 4.891706 2.531991 3.599011 6.106022 5.423358 22 C 3.911301 4.563768 6.183126 4.754473 2.436720 23 C 5.067114 5.086685 2.796763 5.183727 6.521457 24 C 4.933954 5.543723 7.031989 5.322573 3.580381 25 C 5.633456 3.472783 4.210958 6.556564 6.140364 26 C 6.164376 6.685236 8.328172 6.595624 4.727016 27 C 5.209638 5.785309 7.039566 5.365077 4.114400 28 C 7.353955 7.809093 9.428925 7.668581 5.973146 29 C 6.571074 7.051279 8.307909 6.635130 5.499453 30 C 7.534307 7.974300 9.425668 7.691155 6.301630 31 C 8.908448 9.295308 10.723849 8.996584 7.712264 32 H 1.094813 2.819717 2.626503 2.152796 2.108504 33 H 2.798991 1.093196 3.462464 4.140369 2.573185 34 H 2.759436 1.090117 2.832215 4.230137 3.107012 35 H 2.161937 4.171012 3.544637 1.090888 2.736748 36 H 2.170837 4.236392 2.700596 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771425 3.741291 39 H 3.746714 3.873321 2.128294 3.621141 4.934122 40 H 5.150161 5.083099 3.426089 5.633037 6.461768 41 H 5.619024 5.714859 3.426162 5.380452 7.020261 42 H 5.078955 2.872485 3.903527 6.380778 5.604755 43 H 4.946233 5.441174 7.184538 5.796166 3.496981 44 H 6.482103 4.455649 5.010268 7.272323 6.979275 45 H 6.352382 6.867391 8.598834 6.902581 4.858211 46 H 4.552324 5.179546 6.189203 4.603488 3.702331 47 H 8.295289 8.715205 10.415135 8.644094 6.871674 48 H 7.033793 7.480570 8.555428 6.964858 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631915 6.808525 0.000000 19 C 1.384410 2.782277 7.990666 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720243 4.288969 6.806528 4.479001 4.968663 22 C 6.648103 7.285496 1.372740 7.999744 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903825 7.786317 1.469629 9.254908 9.154906 25 C 4.861527 4.328658 7.237721 5.529116 5.053348 26 C 9.117610 9.145222 2.510049 10.482699 10.510235 27 C 8.097900 7.561340 2.478921 9.399742 8.933401 28 C 10.310558 10.136682 3.778513 11.668267 11.514816 29 C 9.417311 8.728027 3.758380 10.701990 10.089640 30 C 10.450972 9.955822 4.270741 11.773979 11.330046 31 C 11.795427 11.172359 5.699778 13.103926 12.536801 32 H 2.737321 3.840778 4.307101 3.963151 4.805913 33 H 4.134277 4.488500 3.602817 5.466095 5.744434 34 H 2.891718 4.130447 4.755202 4.170789 5.125245 35 H 4.566262 3.837895 4.079916 5.586709 4.992786 36 H 3.377560 2.988436 5.339515 4.157690 3.834876 37 H 4.549282 4.619439 4.296271 5.509141 5.565860 38 H 4.019691 2.911170 4.912673 5.076486 4.230152 39 H 3.350049 1.084237 6.598178 3.866425 2.150025 40 H 2.152632 3.865596 8.642452 1.083369 3.409815 41 H 3.841041 2.165656 8.912955 3.399102 1.084079 42 H 3.644305 4.777250 7.078255 4.330048 5.335757 43 H 7.566077 8.324842 2.218450 8.906861 9.576068 44 H 5.749562 4.879509 7.945233 6.311836 5.509619 45 H 9.243665 9.539406 2.743478 10.610958 10.878285 46 H 7.330810 6.597804 2.663345 8.588019 7.958776 47 H 11.244267 11.168497 4.655468 12.610656 12.545282 48 H 9.755236 8.808426 4.626447 10.985220 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029985 8.838845 0.000000 24 C 7.794480 2.538645 9.791051 0.000000 25 C 2.086571 7.652999 5.590031 7.924433 0.000000 26 C 8.852577 3.030026 11.093487 1.402127 9.055805 27 C 7.935959 3.772587 9.744811 1.401826 7.709361 28 C 9.883924 4.412453 12.195317 2.423649 9.872847 29 C 9.069232 4.954924 10.977504 2.423791 8.649365 30 C 9.987051 5.218167 12.148548 2.801345 9.692410 31 C 11.210829 6.623672 13.417950 4.230402 10.765222 32 H 4.929369 4.213959 4.829993 5.685375 6.023665 33 H 3.208288 3.810974 6.127738 4.619711 3.868348 34 H 2.646651 4.575537 5.115131 6.014827 4.133100 35 H 6.382251 4.856896 5.738640 4.878551 6.504968 36 H 6.127450 5.779509 4.325420 6.384913 6.556329 37 H 6.989414 4.637620 5.936484 5.353120 7.577074 38 H 3.679612 5.651662 5.129467 5.596189 3.147045 39 H 4.684189 7.266571 3.374083 7.406551 4.284269 40 H 4.983953 8.500537 2.161516 9.970612 6.271250 41 H 5.760249 9.423691 2.143443 9.829100 5.527632 42 H 1.081255 6.924617 5.119698 8.182808 3.146343 43 H 7.595594 1.080581 9.809713 2.947931 8.457576 44 H 3.131922 8.474926 6.178985 8.491013 1.081304 45 H 9.020300 2.734646 11.339594 2.163448 9.450589 46 H 7.315530 4.032620 8.835648 2.144818 6.981870 47 H 10.746572 5.075064 13.187781 3.407519 10.795510 48 H 9.384125 5.896527 11.128780 3.407726 8.735234 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133308 8.072624 7.511677 8.386586 33 H 5.709737 4.911496 6.804924 6.148281 6.998927 34 H 7.048144 6.464105 8.263997 7.770493 8.588459 35 H 6.211562 4.667559 7.149918 5.852203 7.001082 36 H 7.676297 6.349165 8.732425 7.586843 8.698719 37 H 6.506715 5.546948 7.603095 6.796153 7.734628 38 H 6.924806 5.236853 7.774013 6.310343 7.511368 39 H 8.794851 7.002197 9.678305 8.076352 9.363720 40 H 11.139570 10.224100 12.374187 11.553788 12.569786 41 H 11.209331 9.477714 12.141188 10.556068 11.849055 42 H 9.172686 8.486594 10.285214 9.676499 10.519694 43 H 2.924133 4.318465 4.259326 5.319252 5.300015 44 H 9.621274 8.125414 10.326197 8.942966 10.019233 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314823 3.267287 0.000000 34 H 9.949039 2.606443 1.780764 0.000000 35 H 8.242580 3.058884 4.237509 4.730083 0.000000 36 H 9.976748 2.501386 4.709212 4.529981 1.776824 37 H 9.043414 2.479272 4.850788 4.872645 1.774744 38 H 8.676829 4.031684 2.579981 3.457965 3.467097 39 H 10.511520 4.295903 4.523061 4.587539 3.519198 40 H 13.926503 4.492672 6.144100 4.649953 6.461723 41 H 12.992846 5.783563 6.598873 6.127109 5.550949 42 H 11.790233 4.886884 3.595783 2.547122 6.814298 43 H 6.634984 5.148144 4.651370 5.356388 5.914029 44 H 10.994400 6.956060 4.761087 5.185180 7.101980 45 H 4.581163 6.839933 5.913873 7.067254 6.678363 46 H 4.599323 5.561077 4.423939 5.957759 3.807852 47 H 2.672071 8.952576 7.694196 9.104367 8.170294 48 H 2.674057 8.040054 6.640244 8.296573 6.069057 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972024 4.807056 0.000000 39 H 3.126642 4.676649 2.427349 0.000000 40 H 4.968845 6.162088 6.053185 4.949699 0.000000 41 H 4.497188 6.266454 4.782464 2.502807 4.297323 42 H 6.391037 7.161952 4.508365 5.347419 4.613609 43 H 6.816733 5.600443 6.645091 8.327420 9.339346 44 H 7.239610 8.323977 3.672050 4.670921 7.088267 45 H 7.989383 6.720066 7.451824 9.301086 11.178750 46 H 5.514473 4.932026 4.326694 5.982561 9.464892 47 H 9.719784 8.518048 8.804422 10.736534 13.278698 48 H 7.830887 7.208569 6.397912 8.050638 11.895020 41 42 43 44 45 41 H 0.000000 42 H 6.216499 0.000000 43 H 10.468841 7.588579 0.000000 44 H 5.794845 4.163030 9.281454 0.000000 45 H 11.648712 9.217465 2.264312 10.098748 0.000000 46 H 8.457021 7.930411 4.785617 7.373263 4.294283 47 H 13.193138 11.100743 4.711443 11.255794 2.455789 48 H 10.499114 10.081437 6.340754 8.908922 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757865 0.0627449 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6986513906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2856 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000001332 -0.000000794 2 9 0.000000181 -0.000001190 -0.000000187 3 9 -0.000000078 0.000000358 -0.000000183 4 8 -0.000000025 0.000000612 0.000000347 5 7 -0.000000190 -0.000000354 0.000001478 6 7 -0.000000069 -0.000000146 -0.000000562 7 7 -0.000000080 0.000000072 0.000001591 8 7 -0.000000166 -0.000000947 0.000002484 9 7 -0.000000241 0.000001328 0.000000111 10 6 -0.000000144 -0.000000015 -0.000000033 11 6 0.000000153 -0.000000331 -0.000000854 12 6 0.000000101 -0.000000819 0.000000575 13 6 -0.000000038 0.000000033 0.000000162 14 6 0.000000008 0.000000565 -0.000001200 15 6 0.000000122 -0.000000307 -0.000000901 16 6 0.000000207 -0.000000362 -0.000000598 17 6 -0.000000021 0.000000761 0.000000212 18 6 0.000000319 -0.000000350 -0.000000567 19 6 -0.000000079 -0.000000439 -0.000000343 20 6 -0.000000021 0.000000889 -0.000000007 21 6 -0.000000266 -0.000000703 0.000001501 22 6 0.000000078 -0.000001183 -0.000000840 23 6 -0.000000015 0.000000188 0.000000258 24 6 0.000000004 -0.000000060 -0.000000531 25 6 -0.000000194 0.000000113 0.000002206 26 6 0.000000031 -0.000000353 -0.000000609 27 6 -0.000000014 0.000000611 -0.000000159 28 6 0.000000069 0.000000032 -0.000000583 29 6 -0.000000090 0.000001040 -0.000000110 30 6 -0.000000114 0.000000648 -0.000000092 31 6 0.000000041 0.000001153 -0.000000133 32 1 0.000000185 -0.000000669 -0.000000930 33 1 0.000000040 -0.000000658 0.000000604 34 1 0.000000104 -0.000001085 0.000000362 35 1 0.000000009 0.000000879 -0.000001086 36 1 0.000000084 0.000000617 -0.000001310 37 1 0.000000185 0.000000265 -0.000001847 38 1 -0.000000198 0.000000693 0.000000740 39 1 -0.000000186 0.000001222 0.000000204 40 1 0.000000180 -0.000000863 -0.000000366 41 1 -0.000000179 0.000001395 0.000000149 42 1 0.000000075 -0.000001443 0.000001383 43 1 0.000000260 -0.000001608 -0.000000859 44 1 -0.000000354 0.000000480 0.000002656 45 1 0.000000203 -0.000000953 -0.000000731 46 1 -0.000000103 0.000000933 -0.000000205 47 1 0.000000084 -0.000000297 -0.000000494 48 1 -0.000000171 0.000001582 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000058 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 6.18D-11 DEPred=-8.03D-12 R=-7.70D+00 Trust test=-7.70D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-6.39366520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96778 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94493 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 -0.00000 0.00000 -0.00001 -0.00001 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00001 -0.00001 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00001 -0.00001 1.40694 D8 3.10188 -0.00000 0.00000 -0.00002 -0.00002 3.10187 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99421 -0.00000 0.00000 -0.00002 -0.00002 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0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000447 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-4.464633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742534 -1.721187 2.571834 2 9 0 -3.563315 -1.081522 1.750244 3 9 0 -7.003125 -1.086642 -1.416506 4 8 0 -0.861105 0.263058 -1.266392 5 7 0 -2.108832 2.032592 0.713306 6 7 0 1.543392 -1.030766 0.240100 7 7 0 -1.804716 2.730462 -0.400478 8 7 0 -3.488056 3.731832 0.714535 9 7 0 8.626479 0.976499 -1.667325 10 6 0 -1.548774 -0.219136 -0.143068 11 6 0 -0.888379 -1.573916 0.260462 12 6 0 -1.411899 0.799754 1.011170 13 6 0 -3.027567 -0.455743 -0.472384 14 6 0 -0.801903 -2.522828 -0.936002 15 6 0 0.473216 -1.397010 0.874667 16 6 0 -3.961895 -0.872448 0.475491 17 6 0 -3.506009 -0.265213 -1.770083 18 6 0 2.642928 -0.977218 1.065334 19 6 0 -5.298921 -1.091112 0.190637 20 6 0 -4.839336 -0.472334 -2.107409 21 6 0 -3.115177 2.640371 1.360378 22 6 0 2.394478 -1.319013 2.371422 23 6 0 -5.715826 -0.882103 -1.115317 24 6 0 3.936060 -0.568144 0.499406 25 6 0 -2.661513 3.737625 -0.355430 26 6 0 5.118853 -0.609023 1.251262 27 6 0 3.995131 -0.122771 -0.828476 28 6 0 6.325109 -0.212469 0.699457 29 6 0 5.197015 0.275407 -1.390880 30 6 0 6.371561 0.233993 -0.628625 31 6 0 7.614854 0.643399 -1.202051 32 1 0 -1.536528 -2.017174 1.023377 33 1 0 -0.351245 1.024879 1.150489 34 1 0 -1.821721 0.405571 1.941236 35 1 0 -0.139613 -2.106715 -1.696436 36 1 0 -1.790420 -2.680063 -1.375171 37 1 0 -0.406688 -3.491369 -0.618884 38 1 0 -1.041934 1.220533 -1.327602 39 1 0 -2.795722 0.047160 -2.527372 40 1 0 -5.987948 -1.412773 0.962299 41 1 0 -5.199547 -0.321576 -3.118718 42 1 0 -3.531608 2.262123 2.283756 43 1 0 3.077081 -1.351334 3.208479 44 1 0 -2.680833 4.500119 -1.121882 45 1 0 5.103979 -0.961103 2.277624 46 1 0 3.079687 -0.093649 -1.408924 47 1 0 7.235640 -0.248663 1.288007 48 1 0 5.233756 0.620456 -2.418780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429956 0.000000 3 F 8.735258 4.675536 0.000000 4 O 4.608781 4.267309 6.290361 0.000000 5 N 5.067077 3.590051 6.182219 2.933816 0.000000 6 N 2.560281 5.325557 8.705769 3.118510 4.790285 7 N 5.927925 4.716936 6.528863 2.779980 1.349082 8 N 7.147228 4.924097 6.333620 4.780934 2.188533 9 N 9.349041 12.826000 15.767180 9.522814 11.046702 10 C 3.857064 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101159 6.359228 2.388828 3.834250 12 C 3.665023 2.951951 6.380746 2.403893 1.447180 13 C 5.008220 2.370380 4.134545 2.416750 2.905468 14 C 3.915715 4.113232 6.383469 2.806033 5.017981 15 C 1.748713 4.142433 7.825694 3.019996 4.295950 16 C 5.219833 1.351878 3.588121 3.733421 3.453934 17 C 6.246777 3.614187 3.609652 2.743774 3.660496 18 C 2.536637 6.244792 9.960815 4.387878 5.635788 19 C 6.524283 2.333409 2.342487 4.863221 4.495261 20 C 7.390008 4.108629 2.353020 4.132123 4.656902 21 C 5.947499 3.768993 6.059526 4.199092 1.341949 22 C 1.711967 5.994794 10.134957 5.131808 5.853410 23 C 7.483953 3.589501 1.337793 4.990244 4.984949 24 C 3.977823 7.620287 11.117794 5.178970 6.584095 25 C 7.067888 5.335849 6.576399 4.017951 2.086813 26 C 4.704571 8.709321 12.421251 6.546679 7.714076 27 C 4.969550 8.043576 11.056061 4.891183 6.654401 28 C 6.078418 9.982000 13.523435 7.465410 8.727649 29 C 6.287439 9.404855 12.275963 6.059411 7.803249 30 C 6.763994 10.300066 13.462803 7.260788 8.772275 31 C 8.189155 11.689433 14.721561 8.484732 10.007423 32 H 2.771182 2.347689 6.058268 3.301318 4.101742 33 H 3.279856 3.887675 7.436094 2.584886 2.072613 34 H 3.390598 2.298059 6.352015 3.351413 2.058505 35 H 4.375493 4.965114 6.944545 2.514223 5.178663 36 H 4.786872 3.932774 5.450963 3.088272 5.164517 37 H 3.825563 4.624330 7.066251 3.836859 5.931793 38 H 5.200350 4.596733 6.392711 0.976322 2.441929 39 H 6.453542 4.490114 4.496863 2.319359 3.862091 40 H 6.927128 2.570882 2.606849 5.836094 5.194236 41 H 8.345635 5.192453 2.595331 4.753419 5.457017 42 H 5.849618 3.386089 6.079276 4.871488 2.131499 43 H 2.447901 6.803977 11.093742 6.175762 6.676117 44 H 8.004225 6.338974 7.069718 4.613564 3.127904 45 H 4.436946 8.684158 12.658765 7.045625 7.964543 46 H 4.894650 7.421975 10.131594 3.959469 5.995456 47 H 6.780632 10.840883 14.517542 8.505533 9.636056 48 H 7.110598 9.882609 12.395967 6.213137 8.106645 6 7 8 9 10 6 N 0.000000 7 N 5.076120 0.000000 8 N 6.944271 2.253803 0.000000 9 N 7.605097 10.653221 12.650180 0.000000 10 C 3.219790 2.971850 4.484021 10.358024 0.000000 11 C 2.491774 4.450188 5.925830 10.037604 1.560252 12 C 3.560772 2.423776 3.604928 10.391083 1.545683 13 C 4.661754 3.413566 4.376827 11.802372 1.533382 14 C 3.018256 5.374892 7.004317 10.083377 2.548246 15 C 1.296953 4.883748 6.482464 8.864026 2.551787 16 C 5.512591 4.289720 4.634767 12.902613 2.575381 17 C 5.488475 3.707328 4.706380 12.196297 2.545598 18 C 1.375812 5.973025 7.738681 6.862020 4.427786 19 C 6.842757 5.211843 5.178271 14.200133 3.864622 20 C 6.823625 4.730796 5.240643 13.550681 3.840644 21 C 6.036103 2.196825 1.321907 12.239360 3.590369 22 C 2.312999 6.458707 7.928463 7.772945 4.804334 23 C 7.386170 5.372002 5.440563 14.472761 4.330025 24 C 2.450739 6.681848 8.582166 5.392649 5.533352 25 C 6.385408 1.323068 1.352047 11.694599 4.115731 26 C 3.739551 7.862329 9.654532 4.830679 6.823007 27 C 2.824418 6.477835 8.557858 4.833367 5.586945 28 C 4.872929 8.715776 10.576197 3.508789 7.918833 29 C 4.208937 7.485481 9.581759 3.511292 6.878028 30 C 5.066115 8.551954 10.547559 2.591306 7.948132 31 C 6.461059 9.681253 11.682737 1.162248 9.264852 32 H 3.327526 4.963802 6.079056 10.931087 2.143289 33 H 2.940091 2.725268 4.166201 9.409673 2.157530 34 H 4.034961 3.299853 3.917331 11.068538 2.192962 35 H 2.782147 5.277344 7.149370 9.292547 2.821638 36 H 4.055069 5.497636 6.954224 11.043893 2.762722 37 H 3.255032 6.380702 7.965392 10.132086 3.498324 38 H 3.769608 1.929062 4.057149 9.677457 1.932008 39 H 5.258206 3.564530 4.956419 11.492172 2.703830 40 H 7.575525 6.043425 5.725191 15.040114 4.727883 41 H 7.566494 5.313064 5.835508 13.962469 4.710959 42 H 6.385551 3.225927 2.150441 12.848460 3.997218 43 H 3.356522 7.315570 8.669450 7.745197 5.823510 44 H 7.091527 2.102306 2.148093 11.856167 4.950858 45 H 4.102942 8.278281 9.914129 5.632488 7.118243 46 H 2.440834 5.731488 7.891681 5.654988 4.800082 47 H 5.840504 9.667171 11.452985 3.488472 8.900268 48 H 4.838902 7.620090 9.775906 3.493139 7.203228 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072680 0.000000 15 C 1.504156 2.897941 3.867301 2.484335 0.000000 16 C 3.159873 3.096077 1.394661 3.834269 4.483829 17 C 3.561994 3.640717 1.396149 3.620042 4.910184 18 C 3.670694 4.427435 5.898391 4.273302 2.218158 19 C 4.437438 4.399726 2.449967 4.852041 5.820570 20 C 4.736070 4.805317 2.440510 4.677348 6.162063 21 C 4.891693 2.531991 3.598974 6.105999 5.423369 22 C 3.911302 4.563766 6.183125 4.754479 2.436720 23 C 5.067111 5.086687 2.796763 5.183703 6.521458 24 C 4.933952 5.543799 7.032006 5.322544 3.580381 25 C 5.633452 3.472783 4.210939 6.556560 6.140370 26 C 6.164377 6.685284 8.328182 6.595614 4.727017 27 C 5.209633 5.785441 7.039600 5.365014 4.114398 28 C 7.353955 7.809164 9.428941 7.668558 5.973147 29 C 6.571069 7.051420 8.307946 6.635062 5.499451 30 C 7.534304 7.974413 9.425696 7.691107 6.301629 31 C 8.908446 9.295432 10.723882 8.996531 7.712264 32 H 1.094813 2.819710 2.626512 2.152796 2.108504 33 H 2.798999 1.093196 3.462463 4.140381 2.573201 34 H 2.759438 1.090117 2.832223 4.230136 3.107025 35 H 2.161937 4.171019 3.544614 1.090888 2.736752 36 H 2.170837 4.236393 2.700584 1.093050 3.439774 37 H 2.163770 4.699070 4.013165 1.093083 2.718688 38 H 3.217836 2.404950 2.735697 3.771434 3.741284 39 H 3.746713 3.873324 2.128295 3.621134 4.934111 40 H 5.150160 5.083099 3.426088 5.633013 6.461778 41 H 5.619020 5.714861 3.426162 5.380431 7.020252 42 H 5.078934 2.872484 3.903480 6.380743 5.604766 43 H 4.946233 5.441166 7.184536 5.796174 3.496981 44 H 6.482103 4.455649 5.010253 7.272324 6.979281 45 H 6.352388 6.867400 8.598835 6.902595 4.858216 46 H 4.552317 5.179707 6.189246 4.603401 3.702328 47 H 8.295290 8.715259 10.415146 8.644081 6.871676 48 H 7.033786 7.480738 8.555473 6.964772 6.130229 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631936 6.808521 0.000000 19 C 1.384411 2.782277 7.990683 0.000000 20 C 2.757057 1.390845 8.142818 2.423864 0.000000 21 C 3.720196 4.288934 6.806598 4.478950 4.968622 22 C 6.648117 7.285486 1.372740 7.999759 8.550138 23 C 2.367919 2.385910 8.639042 1.386727 1.385782 24 C 7.903852 7.786318 1.469629 9.254929 9.154903 25 C 4.861502 4.328640 7.237776 5.529087 5.053325 26 C 9.117632 9.145217 2.510049 10.482717 10.510228 27 C 8.097939 7.561351 2.478921 9.399770 8.933403 28 C 10.310586 10.136680 3.778514 11.668289 11.514810 29 C 9.417354 8.728041 3.758380 10.702020 10.089642 30 C 10.451010 9.955829 4.270742 11.774007 11.330045 31 C 11.795468 11.172369 5.699780 13.103957 12.536802 32 H 2.737331 3.840787 4.307101 3.963161 4.805923 33 H 4.134279 4.488497 3.602876 5.466098 5.744432 34 H 2.891728 4.130456 4.755249 4.170801 5.125256 35 H 4.566237 3.837861 4.079910 5.586676 4.992745 36 H 3.377532 2.988428 5.339505 4.157655 3.834857 37 H 4.549275 4.619430 4.296242 5.509129 5.565847 38 H 4.019687 2.911167 4.912683 5.076484 4.230149 39 H 3.350049 1.084237 6.598166 3.866425 2.150024 40 H 2.152632 3.865596 8.642473 1.083369 3.409816 41 H 3.841040 2.165656 8.912944 3.399102 1.084079 42 H 3.644242 4.777205 7.078331 4.329979 5.335704 43 H 7.566092 8.324831 2.218450 8.906879 9.576062 44 H 5.749539 4.879494 7.945285 6.311810 5.509600 45 H 9.243679 9.539396 2.743479 10.610972 10.878277 46 H 7.330854 6.597822 2.663345 8.588050 7.958782 47 H 11.244291 11.168492 4.655468 12.610676 12.545275 48 H 9.755285 8.808446 4.626447 10.985254 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859682 0.000000 23 C 5.029937 8.838850 0.000000 24 C 7.794600 2.538646 9.791058 0.000000 25 C 2.086570 7.652996 5.590004 7.924541 0.000000 26 C 8.852668 3.030027 11.093491 1.402127 9.055877 27 C 7.936153 3.772589 9.744822 1.401826 7.709562 28 C 9.884053 4.412455 12.195324 2.423650 9.872963 29 C 9.069455 4.954927 10.977516 2.423792 8.649599 30 C 9.987242 5.218170 12.148558 2.801346 9.692600 31 C 11.211044 6.623676 13.417963 4.230404 10.765441 32 H 4.929344 4.213960 4.830004 5.685372 6.023655 33 H 3.208300 3.810972 6.127739 4.619807 3.868348 34 H 2.646650 4.575542 5.115143 6.014901 4.133099 35 H 6.382235 4.856908 5.738600 4.878528 6.504966 36 H 6.127416 5.779514 4.325390 6.384890 6.556324 37 H 6.989394 4.637628 5.936469 5.353063 7.577070 38 H 3.679608 5.651637 5.129465 5.596226 3.147047 39 H 4.684164 7.266552 3.374083 7.406542 4.284258 40 H 4.983900 8.500558 2.161516 9.970638 6.271219 41 H 5.760211 9.423680 2.143443 9.829087 5.527612 42 H 1.081255 6.924645 5.119635 8.182932 3.146343 43 H 7.595607 1.080581 9.809720 2.947933 8.457565 44 H 3.131922 8.474919 6.178960 8.491120 1.081304 45 H 9.020337 2.734646 11.339597 2.163449 9.450602 46 H 7.315753 4.032622 8.835662 2.144818 6.982112 47 H 10.746682 5.075065 13.187786 3.407519 10.795602 48 H 9.384391 5.896531 11.128794 3.407726 8.735527 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718732 2.451874 2.452962 1.429058 32 H 6.806535 6.133301 8.072621 7.511669 8.386581 33 H 5.709796 4.911659 6.805010 6.148452 6.999062 34 H 7.048194 6.464226 8.264068 7.770624 8.588567 35 H 6.211560 4.667494 7.149902 5.852134 7.001037 36 H 7.676289 6.349112 8.732405 7.586785 8.698677 37 H 6.506686 5.546836 7.603045 6.796033 7.734538 38 H 6.924819 5.236948 7.774045 6.310448 7.511441 39 H 8.794837 7.002201 9.678294 8.076357 9.363718 40 H 11.139594 10.224131 12.374215 11.553822 12.569819 41 H 11.209315 9.477703 12.141172 10.556056 11.849041 42 H 9.172786 8.486784 10.285352 9.676717 10.519887 43 H 2.924133 4.318470 4.259329 5.319258 5.300021 44 H 9.621343 8.125620 10.326313 8.943211 10.019429 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786673 0.000000 33 H 8.314969 3.267283 0.000000 34 H 9.949159 2.606434 1.780764 0.000000 35 H 8.242530 3.058884 4.237529 4.730087 0.000000 36 H 9.976701 2.501383 4.709222 4.529975 1.776824 37 H 9.043314 2.479276 4.850799 4.872646 1.774743 38 H 8.676914 4.031684 2.579974 3.457966 3.467103 39 H 10.511521 4.295913 4.523058 4.587548 3.519169 40 H 13.926539 4.492680 6.144101 4.649962 6.461691 41 H 12.992832 5.783573 6.598871 6.127120 5.550905 42 H 11.790451 4.886848 3.595799 2.547119 6.814272 43 H 6.634992 5.148145 4.651358 5.356387 5.914043 44 H 10.994630 6.956054 4.761086 5.185179 7.101983 45 H 4.581163 6.839938 5.913884 7.067267 6.678385 46 H 4.599324 5.561068 4.424138 5.957902 3.807754 47 H 2.672071 8.952575 7.694261 9.104423 8.170289 48 H 2.674058 8.040043 6.640443 8.296727 6.068966 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972045 4.807061 0.000000 39 H 3.126651 4.676644 2.427349 0.000000 40 H 4.968806 6.162075 6.053182 4.949699 0.000000 41 H 4.497173 6.266439 4.782462 2.502805 4.297324 42 H 6.390984 7.161921 4.508358 5.347386 4.613536 43 H 6.816739 5.600455 6.645059 8.327399 9.339371 44 H 7.239613 8.323978 3.672055 4.670914 7.088238 45 H 7.989397 6.720078 7.451807 9.301067 11.178771 46 H 5.514401 4.931883 4.326829 5.982573 9.464925 47 H 9.719773 8.518013 8.804441 10.736519 13.278725 48 H 7.830811 7.208422 6.398051 8.050651 11.895057 41 42 43 44 45 41 H 0.000000 42 H 6.216450 0.000000 43 H 10.468830 7.588607 0.000000 44 H 5.794827 4.163030 9.281438 0.000000 45 H 11.648697 9.217515 2.264307 10.098756 0.000000 46 H 8.457013 7.930622 4.785623 7.373512 4.294284 47 H 13.193121 11.100864 4.711444 11.255884 2.455788 48 H 10.499103 10.081693 6.340761 8.909234 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757887 0.0627439 0.0597816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6971416070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000003 Rot= 1.000000 0.000002 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3167 2883. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3644 230. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 -0.000001383 -0.000001186 2 9 0.000000148 -0.000001120 -0.000000498 3 9 0.000000070 0.000000364 -0.000000037 4 8 -0.000000154 0.000000582 0.000000044 5 7 -0.000000205 -0.000000903 0.000001381 6 7 0.000000333 0.000000142 -0.000000759 7 7 0.000000019 0.000000183 0.000001522 8 7 -0.000000048 -0.000000352 0.000002151 9 7 0.000000036 0.000001487 -0.000000030 10 6 0.000000140 -0.000000096 0.000000170 11 6 -0.000000106 0.000000094 -0.000000598 12 6 -0.000000083 -0.000000439 0.000000560 13 6 -0.000000027 0.000000139 -0.000000282 14 6 0.000000235 0.000000252 -0.000001411 15 6 0.000000115 -0.000000807 -0.000000370 16 6 -0.000000246 -0.000000680 0.000000245 17 6 -0.000000092 0.000000733 0.000000112 18 6 -0.000000255 -0.000000598 -0.000000791 19 6 0.000000460 -0.000000370 0.000000041 20 6 -0.000000270 0.000000822 0.000000185 21 6 0.000000204 -0.000001080 0.000001791 22 6 0.000000397 -0.000001149 -0.000000638 23 6 -0.000000093 0.000000372 -0.000000578 24 6 0.000000190 -0.000000014 -0.000000433 25 6 -0.000000667 0.000000140 0.000002308 26 6 0.000000318 -0.000000448 -0.000000514 27 6 -0.000000051 0.000000819 -0.000000513 28 6 0.000000065 -0.000000049 -0.000000355 29 6 0.000000082 0.000001025 -0.000000001 30 6 0.000000149 0.000000818 -0.000000470 31 6 -0.000000778 0.000000846 0.000000296 32 1 0.000000175 -0.000000594 -0.000001010 33 1 -0.000000050 -0.000000612 0.000000673 34 1 0.000000078 -0.000001274 0.000000355 35 1 0.000000025 0.000000948 -0.000001075 36 1 0.000000065 0.000000677 -0.000001261 37 1 0.000000110 0.000000385 -0.000001769 38 1 -0.000000087 0.000000659 0.000000829 39 1 -0.000000103 0.000001197 0.000000275 40 1 0.000000065 -0.000000891 -0.000000391 41 1 -0.000000184 0.000001390 0.000000183 42 1 -0.000000041 -0.000001417 0.000001490 43 1 0.000000296 -0.000001499 -0.000000856 44 1 -0.000000240 0.000000385 0.000002612 45 1 0.000000135 -0.000000933 -0.000000809 46 1 -0.000000062 0.000000920 -0.000000141 47 1 0.000000033 -0.000000279 -0.000000541 48 1 -0.000000232 0.000001609 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002612 RMS 0.000000745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000084 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 1.64D-11 DEPred=-4.46D-11 R=-3.67D-01 Trust test=-3.67D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-9.07173115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50894 0.49106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.326372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721249 2.571820 2 9 0 -3.563304 -1.081508 1.750256 3 9 0 -7.003146 -1.086613 -1.416460 4 8 0 -0.861109 0.263017 -1.266418 5 7 0 -2.108793 2.032588 0.713273 6 7 0 1.543381 -1.030780 0.240098 7 7 0 -1.804681 2.730437 -0.400524 8 7 0 -3.487975 3.731862 0.714509 9 7 0 8.626446 0.976602 -1.667283 10 6 0 -1.548772 -0.219158 -0.143083 11 6 0 -0.888388 -1.573940 0.260456 12 6 0 -1.411876 0.799741 1.011145 13 6 0 -3.027571 -0.455752 -0.472383 14 6 0 -0.801919 -2.522860 -0.936002 15 6 0 0.473208 -1.397043 0.874661 16 6 0 -3.961895 -0.872440 0.475505 17 6 0 -3.506024 -0.265227 -1.770079 18 6 0 2.642917 -0.977243 1.065331 19 6 0 -5.298926 -1.091090 0.190666 20 6 0 -4.839357 -0.472335 -2.107390 21 6 0 -3.115110 2.640400 1.360358 22 6 0 2.394473 -1.319063 2.371413 23 6 0 -5.715842 -0.882087 -1.115286 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661453 3.737621 -0.355473 26 6 0 5.118842 -0.609043 1.251262 27 6 0 3.995110 -0.122728 -0.828456 28 6 0 6.325093 -0.212462 0.699466 29 6 0 5.196989 0.275476 -1.390852 30 6 0 6.371538 0.234044 -0.628602 31 6 0 7.614826 0.643478 -1.202017 32 1 0 -1.536541 -2.017188 1.023374 33 1 0 -0.351219 1.024852 1.150456 34 1 0 -1.821699 0.405572 1.941216 35 1 0 -0.139622 -2.106760 -1.696436 36 1 0 -1.790437 -2.680086 -1.375173 37 1 0 -0.406718 -3.491404 -0.618876 38 1 0 -1.041926 1.220494 -1.327635 39 1 0 -2.795740 0.047132 -2.527376 40 1 0 -5.987950 -1.412738 0.962337 41 1 0 -5.199576 -0.321581 -3.118697 42 1 0 -3.531532 2.262173 2.283749 43 1 0 3.077077 -1.351393 3.208469 44 1 0 -2.680769 4.500105 -1.121935 45 1 0 5.103973 -0.961157 2.277612 46 1 0 3.079663 -0.093593 -1.408901 47 1 0 7.235627 -0.248669 1.288011 48 1 0 5.233725 0.620559 -2.418741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608801 4.267309 6.290360 0.000000 5 N 5.067103 3.590060 6.182222 2.933816 0.000000 6 N 2.560281 5.325540 8.705769 3.118505 4.790250 7 N 5.927953 4.716941 6.528862 2.779975 1.349082 8 N 7.147251 4.924122 6.333653 4.780939 2.188533 9 N 9.349039 12.825966 15.767179 9.522794 11.046606 10 C 3.857077 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665047 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915702 4.113238 6.383483 2.806027 5.017981 15 C 1.748712 4.142422 7.825693 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244772 9.960813 4.387881 5.635758 19 C 6.524276 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656904 21 C 5.947521 3.769018 6.059552 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131823 5.853409 23 C 7.483950 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620263 11.117792 5.178965 6.584043 25 C 7.067914 5.335863 6.576414 4.017952 2.086813 26 C 4.704571 8.709299 12.421248 6.546680 7.714036 27 C 4.969550 8.043547 11.056060 4.891163 6.654318 28 C 6.078417 9.981974 13.523433 7.465405 8.727593 29 C 6.287439 9.404823 12.275962 6.059389 7.803156 30 C 6.763993 10.300035 13.462802 7.260773 8.772195 31 C 8.189153 11.689400 14.721559 8.484714 10.007333 32 H 2.771179 2.347684 6.058261 3.301317 4.101746 33 H 3.279884 3.887673 7.436093 2.584891 2.072613 34 H 3.390620 2.298056 6.352007 3.351413 2.058505 35 H 4.375479 4.965121 6.944570 2.514220 5.178661 36 H 4.786862 3.932787 5.450981 3.088257 5.164519 37 H 3.825541 4.624329 7.066260 3.836856 5.931793 38 H 5.200373 4.596735 6.392713 0.976322 2.441927 39 H 6.453552 4.490113 4.496863 2.319357 3.862090 40 H 6.927119 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849636 3.386123 6.079311 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175779 6.676120 44 H 8.004252 6.338987 7.069732 4.613562 3.127905 45 H 4.436945 8.684139 12.658761 7.045633 7.964524 46 H 4.894650 7.421945 10.131594 3.959439 5.995360 47 H 6.780631 10.840858 14.517540 8.505531 9.636007 48 H 7.110597 9.882575 12.395968 6.213106 8.106535 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653123 12.650043 0.000000 10 C 3.219778 2.971847 4.484030 10.357997 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391014 1.545683 13 C 4.661747 3.413565 4.376848 11.802354 1.533383 14 C 3.018269 5.374886 7.004329 10.083406 2.548246 15 C 1.296953 4.883745 6.482460 8.864026 2.551788 16 C 5.512581 4.289723 4.634794 12.902590 2.575382 17 C 5.488476 3.707324 4.706402 12.196292 2.545599 18 C 1.375811 5.973002 7.738642 6.862019 4.427778 19 C 6.842751 5.211844 5.178303 14.200116 3.864622 20 C 6.823628 4.730793 5.240670 13.550682 3.840644 21 C 6.036065 2.196824 1.321908 12.239239 3.590379 22 C 2.313000 6.458713 7.928453 7.772943 4.804338 23 C 7.386168 5.372001 5.440594 14.472755 4.330026 24 C 2.450739 6.681801 8.582098 5.392648 5.533337 25 C 6.385373 1.323068 1.352047 11.694475 4.115734 26 C 3.739551 7.862296 9.654473 4.830679 6.822997 27 C 2.824419 6.477751 8.557755 4.833366 5.586919 28 C 4.872929 8.715725 10.576115 3.508789 7.918818 29 C 4.208938 7.485384 9.581636 3.511291 6.878000 30 C 5.066115 8.551874 10.547448 2.591305 7.948109 31 C 6.461059 9.681162 11.682609 1.162248 9.264826 32 H 3.327528 4.963802 6.079068 10.931090 2.143288 33 H 2.940048 2.725272 4.166196 9.409594 2.157530 34 H 4.034931 3.299853 3.917332 11.068472 2.192961 35 H 2.782156 5.277337 7.149379 9.292574 2.821640 36 H 4.055077 5.497627 6.954242 11.043919 2.762719 37 H 3.255056 6.380696 7.965402 10.132141 3.498323 38 H 3.769593 1.929057 4.057151 9.677410 1.932008 39 H 5.258210 3.564523 4.956434 11.492172 2.703829 40 H 7.575517 6.043429 5.725225 15.040094 4.727884 41 H 7.566501 5.313059 5.835533 13.962478 4.710960 42 H 6.385514 3.225927 2.150441 12.848337 3.997231 43 H 3.356522 7.315581 8.669442 7.745193 5.823516 44 H 7.091492 2.102306 2.148093 11.856036 4.950860 45 H 4.102941 8.278271 9.914095 5.632488 7.118240 46 H 2.440836 5.731386 7.891568 5.654987 4.800050 47 H 5.840504 9.667129 11.452911 3.488472 8.900256 48 H 4.838903 7.619970 9.775761 3.493138 7.203195 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805316 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423363 22 C 3.911302 4.563765 6.183125 4.754476 2.436720 23 C 5.067113 5.086686 2.796763 5.183716 6.521458 24 C 4.933953 5.543758 7.031997 5.322560 3.580382 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164377 6.685253 8.328175 6.595623 4.727017 27 C 5.209636 5.785377 7.039584 5.365044 4.114399 28 C 7.353956 7.809123 9.428931 7.668572 5.973147 29 C 6.571071 7.051351 8.307929 6.635095 5.499452 30 C 7.534306 7.974354 9.425682 7.691132 6.301630 31 C 8.908447 9.295367 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626507 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832219 4.230136 3.107018 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735698 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619023 5.714860 3.426162 5.380443 7.020257 42 H 5.078945 2.872485 3.903506 6.380762 5.604760 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482102 4.455649 5.010261 7.272324 6.979278 45 H 6.352386 6.867386 8.598832 6.902593 4.858214 46 H 4.552320 5.179633 6.189228 4.603440 3.702330 47 H 8.295290 8.715224 10.415138 8.644092 6.871675 48 H 7.033789 7.480658 8.555453 6.964812 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288953 6.806559 4.478978 4.968644 22 C 6.648108 7.285491 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903837 7.786318 1.469629 9.254918 9.154905 25 C 4.861516 4.328649 7.237746 5.529103 5.053337 26 C 9.117618 9.145219 2.510049 10.482706 10.510231 27 C 8.097920 7.561347 2.478921 9.399757 8.933404 28 C 10.310570 10.136681 3.778513 11.668276 11.514813 29 C 9.417333 8.728036 3.758380 10.702006 10.089643 30 C 10.450990 9.955826 4.270742 11.773992 11.330046 31 C 11.795446 11.172365 5.699779 13.103941 12.536802 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602844 5.466096 5.744433 34 H 2.891723 4.130451 4.755223 4.170795 5.125250 35 H 4.566251 3.837881 4.079913 5.586694 4.992768 36 H 3.377547 2.988433 5.339510 4.157674 3.834868 37 H 4.549278 4.619436 4.296258 5.509135 5.565855 38 H 4.019690 2.911168 4.912677 5.076485 4.230150 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644277 4.777229 7.078289 4.330017 5.335732 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749551 4.879501 7.945257 6.311825 5.509609 45 H 9.243669 9.539400 2.743479 10.610962 10.878280 46 H 7.330834 6.597817 2.663345 8.588036 7.958782 47 H 11.244276 11.168493 4.655468 12.610664 12.545278 48 H 9.755262 8.808439 4.626447 10.985239 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029964 8.838847 0.000000 24 C 7.794535 2.538645 9.791054 0.000000 25 C 2.086570 7.652996 5.590018 7.924483 0.000000 26 C 8.852612 3.030026 11.093488 1.402127 9.055831 27 C 7.936058 3.772588 9.744818 1.401826 7.709465 28 C 9.883978 4.412454 12.195320 2.423649 9.872896 29 C 9.069344 4.954926 10.977512 2.423791 8.649484 30 C 9.987141 5.218168 12.148554 2.801346 9.692501 31 C 11.210931 6.623674 13.417957 4.230402 10.765327 32 H 4.929357 4.213960 4.829997 5.685374 6.023660 33 H 3.208293 3.810971 6.127739 4.619755 3.868348 34 H 2.646650 4.575537 5.115136 6.014861 4.133100 35 H 6.382244 4.856902 5.738622 4.878540 6.504968 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989404 4.637625 5.936477 5.353094 7.577072 38 H 3.679610 5.651649 5.129466 5.596206 3.147046 39 H 4.684177 7.266562 3.374083 7.406548 4.284263 40 H 4.983930 8.500546 2.161516 9.970624 6.271236 41 H 5.760231 9.423686 2.143443 9.829094 5.527621 42 H 1.081255 6.924627 5.119670 8.182865 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457569 44 H 3.131922 8.474920 6.178973 8.491063 1.081304 45 H 9.020303 2.734645 11.339594 2.163448 9.450581 46 H 7.315649 4.032622 8.835657 2.144818 6.982000 47 H 10.746613 5.075064 13.187782 3.407519 10.795543 48 H 9.384263 5.896530 11.128789 3.407726 8.735387 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709759 4.911579 6.804960 6.148367 6.998991 34 H 7.048162 6.464167 8.264026 7.770559 8.588511 35 H 6.211564 4.667524 7.149913 5.852167 7.001060 36 H 7.676296 6.349137 8.732418 7.586812 8.698699 37 H 6.506707 5.546890 7.603076 6.796092 7.734585 38 H 6.924809 5.236903 7.774025 6.310397 7.511403 39 H 8.794844 7.002201 9.678300 8.076357 9.363721 40 H 11.139580 10.224116 12.374199 11.553806 12.569802 41 H 11.209324 9.477711 12.141181 10.556065 11.849050 42 H 9.172725 8.486690 10.285272 9.676608 10.519785 43 H 2.924132 4.318468 4.259327 5.319256 5.300018 44 H 9.621298 8.125520 10.326245 8.943091 10.019327 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314893 3.267285 0.000000 34 H 9.949096 2.606438 1.780764 0.000000 35 H 8.242556 3.058884 4.237518 4.730085 0.000000 36 H 9.976725 2.501385 4.709216 4.529978 1.776824 37 H 9.043366 2.479274 4.850792 4.872645 1.774743 38 H 8.676870 4.031684 2.579978 3.457966 3.467100 39 H 10.511521 4.295908 4.523059 4.587543 3.519187 40 H 13.926520 4.492675 6.144101 4.649957 6.461708 41 H 12.992840 5.783568 6.598872 6.127114 5.550930 42 H 11.790336 4.886867 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651362 5.356385 5.914036 44 H 10.994510 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913867 7.067251 6.678379 46 H 4.599323 5.561072 4.424045 5.957835 3.807797 47 H 2.672071 8.952576 7.694219 9.104387 8.170295 48 H 2.674057 8.040048 6.640348 8.296653 6.069008 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126647 4.676648 2.427348 0.000000 40 H 4.968826 6.162081 6.053184 4.949699 0.000000 41 H 4.497182 6.266449 4.782463 2.502806 4.297323 42 H 6.391013 7.161937 4.508362 5.347403 4.613577 43 H 6.816736 5.600450 6.645075 8.327410 9.339357 44 H 7.239611 8.323977 3.672053 4.670916 7.088254 45 H 7.989395 6.720082 7.451810 9.301076 11.178757 46 H 5.514432 4.931948 4.326768 5.982571 9.464910 47 H 9.719782 8.518038 8.804426 10.736526 13.278708 48 H 7.830846 7.208491 6.397986 8.050648 11.895040 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794835 4.163030 9.281445 0.000000 45 H 11.648705 9.217474 2.264307 10.098737 0.000000 46 H 8.457020 7.930523 4.785621 7.373397 4.294283 47 H 13.193130 11.100789 4.711443 11.255825 2.455788 48 H 10.499112 10.081569 6.340758 8.909085 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979648270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1637 1443. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000001394 -0.000000970 2 9 0.000000163 -0.000001169 -0.000000285 3 9 -0.000000018 0.000000360 -0.000000120 4 8 -0.000000131 0.000000628 0.000000211 5 7 -0.000000112 -0.000000494 0.000001272 6 7 0.000000089 -0.000000132 -0.000000626 7 7 -0.000000199 0.000000145 0.000001601 8 7 -0.000000257 -0.000000618 0.000002236 9 7 -0.000000151 0.000001368 0.000000064 10 6 0.000000055 -0.000000031 0.000000069 11 6 0.000000123 -0.000000198 -0.000000756 12 6 0.000000031 -0.000000622 0.000000560 13 6 0.000000023 0.000000096 -0.000000072 14 6 0.000000091 0.000000454 -0.000001287 15 6 0.000000101 -0.000000366 -0.000000680 16 6 0.000000063 -0.000000500 -0.000000164 17 6 -0.000000116 0.000000764 0.000000094 18 6 0.000000100 -0.000000417 -0.000000629 19 6 0.000000022 -0.000000421 -0.000000246 20 6 -0.000000114 0.000000850 0.000000102 21 6 -0.000000036 -0.000000928 0.000001702 22 6 0.000000214 -0.000001130 -0.000000774 23 6 0.000000002 0.000000280 -0.000000120 24 6 0.000000061 -0.000000058 -0.000000495 25 6 -0.000000134 0.000000005 0.000002280 26 6 0.000000119 -0.000000386 -0.000000575 27 6 -0.000000064 0.000000664 -0.000000249 28 6 0.000000038 -0.000000017 -0.000000454 29 6 -0.000000070 0.000001038 -0.000000093 30 6 -0.000000018 0.000000705 -0.000000212 31 6 -0.000000148 0.000001092 -0.000000031 32 1 0.000000172 -0.000000672 -0.000000945 33 1 -0.000000012 -0.000000649 0.000000633 34 1 0.000000079 -0.000001174 0.000000375 35 1 0.000000007 0.000000905 -0.000001074 36 1 0.000000059 0.000000634 -0.000001304 37 1 0.000000158 0.000000300 -0.000001820 38 1 -0.000000136 0.000000665 0.000000786 39 1 -0.000000153 0.000001205 0.000000250 40 1 0.000000137 -0.000000879 -0.000000358 41 1 -0.000000165 0.000001388 0.000000197 42 1 -0.000000027 -0.000001456 0.000001509 43 1 0.000000262 -0.000001569 -0.000000873 44 1 -0.000000334 0.000000449 0.000002651 45 1 0.000000177 -0.000000949 -0.000000771 46 1 -0.000000088 0.000000927 -0.000000182 47 1 0.000000078 -0.000000289 -0.000000509 48 1 -0.000000188 0.000001594 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002651 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000020 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -2.32D-11 DEPred=-3.33D-11 R= 6.97D-01 Trust test= 6.97D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.08894688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 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-0.00000 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D103 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 0.00000 0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.559654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721205 2.571830 2 9 0 -3.563312 -1.081523 1.750246 3 9 0 -7.003131 -1.086632 -1.416495 4 8 0 -0.861106 0.263047 -1.266398 5 7 0 -2.108822 2.032590 0.713298 6 7 0 1.543389 -1.030771 0.240099 7 7 0 -1.804705 2.730454 -0.400488 8 7 0 -3.488031 3.731841 0.714529 9 7 0 8.626469 0.976526 -1.667315 10 6 0 -1.548773 -0.219143 -0.143072 11 6 0 -0.888382 -1.573923 0.260460 12 6 0 -1.411894 0.799749 1.011165 13 6 0 -3.027568 -0.455746 -0.472384 14 6 0 -0.801908 -2.522837 -0.936003 15 6 0 0.473214 -1.397020 0.874665 16 6 0 -3.961895 -0.872449 0.475494 17 6 0 -3.506013 -0.265214 -1.770082 18 6 0 2.642925 -0.977225 1.065333 19 6 0 -5.298922 -1.091108 0.190643 20 6 0 -4.839342 -0.472331 -2.107404 21 6 0 -3.115158 2.640379 1.360374 22 6 0 2.394477 -1.319026 2.371419 23 6 0 -5.715830 -0.882098 -1.115310 24 6 0 3.936056 -0.568143 0.499407 25 6 0 -2.661493 3.737625 -0.355439 26 6 0 5.118849 -0.609021 1.251264 27 6 0 3.995126 -0.122766 -0.828473 28 6 0 6.325103 -0.212460 0.699461 29 6 0 5.197009 0.275419 -1.390876 30 6 0 6.371554 0.234007 -0.628620 31 6 0 7.614846 0.643420 -1.202043 32 1 0 -1.536532 -2.017179 1.023376 33 1 0 -0.351240 1.024869 1.150483 34 1 0 -1.821718 0.405569 1.941231 35 1 0 -0.139616 -2.106727 -1.696436 36 1 0 -1.790425 -2.680069 -1.375172 37 1 0 -0.406697 -3.491379 -0.618883 38 1 0 -1.041930 1.220523 -1.327608 39 1 0 -2.795727 0.047157 -2.527372 40 1 0 -5.987949 -1.412768 0.962307 41 1 0 -5.199555 -0.321571 -3.118712 42 1 0 -3.531588 2.262137 2.283755 43 1 0 3.077080 -1.351349 3.208476 44 1 0 -2.680810 4.500116 -1.121894 45 1 0 5.103975 -0.961103 2.277624 46 1 0 3.079682 -0.093646 -1.408923 47 1 0 7.235634 -0.248651 1.288012 48 1 0 5.233749 0.620471 -2.418775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429954 0.000000 3 F 8.735258 4.675536 0.000000 4 O 4.608785 4.267309 6.290361 0.000000 5 N 5.067084 3.590057 6.182219 2.933816 0.000000 6 N 2.560281 5.325553 8.705769 3.118508 4.790275 7 N 5.927931 4.716941 6.528864 2.779978 1.349082 8 N 7.147234 4.924110 6.333631 4.780935 2.188533 9 N 9.349040 12.825991 15.767179 9.522808 11.046676 10 C 3.857067 2.895983 5.667818 1.402589 2.473322 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665029 2.951953 6.380744 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905470 14 C 3.915712 4.113232 6.383473 2.806032 5.017981 15 C 1.748712 4.142430 7.825694 3.019997 4.295949 16 C 5.219833 1.351878 3.588121 3.733421 3.453937 17 C 6.246779 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244786 9.960815 4.387878 5.635779 19 C 6.524282 2.333409 2.342486 4.863221 4.495264 20 C 7.390010 4.108629 2.353020 4.132123 4.656902 21 C 5.947506 3.769005 6.059534 4.199094 1.341949 22 C 1.711967 5.994790 10.134956 5.131811 5.853408 23 C 7.483953 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620281 11.117793 5.178967 6.584080 25 C 7.067893 5.335858 6.576406 4.017951 2.086813 26 C 4.704571 8.709315 12.421250 6.546677 7.714061 27 C 4.969550 8.043569 11.056061 4.891178 6.654382 28 C 6.078418 9.981992 13.523434 7.465407 8.727630 29 C 6.287439 9.404848 12.275962 6.059406 7.803227 30 C 6.763994 10.300058 13.462802 7.260783 8.772253 31 C 8.189154 11.689425 14.721559 8.484726 10.007399 32 H 2.771181 2.347686 6.058267 3.301318 4.101743 33 H 3.279861 3.887675 7.436093 2.584889 2.072613 34 H 3.390606 2.298058 6.352010 3.351413 2.058505 35 H 4.375489 4.965114 6.944552 2.514222 5.178662 36 H 4.786870 3.932775 5.450968 3.088268 5.164517 37 H 3.825558 4.624327 7.066253 3.836858 5.931793 38 H 5.200355 4.596735 6.392713 0.976322 2.441928 39 H 6.453545 4.490114 4.496863 2.319358 3.862088 40 H 6.927127 2.570882 2.606849 5.836095 5.194240 41 H 8.345637 5.192454 2.595331 4.753419 5.457016 42 H 5.849625 3.386104 6.079286 4.871490 2.131499 43 H 2.447901 6.803973 11.093741 6.175765 6.676116 44 H 8.004231 6.338982 7.069725 4.613562 3.127904 45 H 4.436945 8.684151 12.658763 7.045624 7.964530 46 H 4.894650 7.421969 10.131594 3.959464 5.995438 47 H 6.780631 10.840875 14.517541 8.505530 9.636037 48 H 7.110598 9.882601 12.395967 6.213130 8.106622 6 7 8 9 10 6 N 0.000000 7 N 5.076110 0.000000 8 N 6.944260 2.253803 0.000000 9 N 7.605097 10.653192 12.650141 0.000000 10 C 3.219787 2.971849 4.484024 10.358016 0.000000 11 C 2.491774 4.450187 5.925832 10.037604 1.560251 12 C 3.560764 2.423776 3.604928 10.391066 1.545683 13 C 4.661752 3.413567 4.376834 11.802366 1.533382 14 C 3.018259 5.374890 7.004321 10.083384 2.548245 15 C 1.296953 4.883746 6.482463 8.864026 2.551787 16 C 5.512588 4.289723 4.634778 12.902607 2.575381 17 C 5.488475 3.707326 4.706386 12.196295 2.545599 18 C 1.375811 5.973016 7.738669 6.862020 4.427783 19 C 6.842756 5.211845 5.178284 14.200128 3.864622 20 C 6.823626 4.730795 5.240650 13.550680 3.840644 21 C 6.036093 2.196825 1.321908 12.239327 3.590373 22 C 2.313000 6.458706 7.928458 7.772944 4.804334 23 C 7.386169 5.372002 5.440573 14.472759 4.330026 24 C 2.450739 6.681833 8.582145 5.392649 5.533347 25 C 6.385397 1.323068 1.352047 11.694562 4.115732 26 C 3.739551 7.862313 9.654510 4.830679 6.823003 27 C 2.824418 6.477814 8.557833 4.833367 5.586939 28 C 4.872929 8.715756 10.576169 3.508789 7.918828 29 C 4.208937 7.485456 9.581728 3.511292 6.878022 30 C 5.066115 8.551930 10.547527 2.591305 7.948125 31 C 6.461059 9.681226 11.682700 1.162248 9.264845 32 H 3.327527 4.963802 6.079060 10.931088 2.143289 33 H 2.940081 2.725269 4.166199 9.409654 2.157530 34 H 4.034956 3.299853 3.917331 11.068523 2.192962 35 H 2.782149 5.277341 7.149372 9.292553 2.821638 36 H 4.055071 5.497633 6.954230 11.043899 2.762721 37 H 3.255038 6.380700 7.965395 10.132101 3.498323 38 H 3.769602 1.929059 4.057149 9.677442 1.932008 39 H 5.258207 3.564526 4.956421 11.492170 2.703830 40 H 7.575523 6.043429 5.725206 15.040108 4.727883 41 H 7.566497 5.313061 5.835513 13.962470 4.710959 42 H 6.385543 3.225927 2.150441 12.848428 3.997222 43 H 3.356522 7.315570 8.669445 7.745196 5.823511 44 H 7.091515 2.102306 2.148093 11.856127 4.950859 45 H 4.102942 8.278269 9.914109 5.632488 7.118239 46 H 2.440834 5.731467 7.891658 5.654987 4.800076 47 H 5.840504 9.667151 11.452956 3.488472 8.900263 48 H 4.838902 7.620062 9.775872 3.493138 7.203221 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897940 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834270 4.483827 17 C 3.561996 3.640716 1.396149 3.620046 4.910186 18 C 3.670694 4.427429 5.898390 4.273304 2.218158 19 C 4.437438 4.399725 2.449967 4.852043 5.820569 20 C 4.736071 4.805315 2.440510 4.677353 6.162065 21 C 4.891696 2.531991 3.598981 6.106003 5.423368 22 C 3.911302 4.563766 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183706 6.521458 24 C 4.933953 5.543789 7.032003 5.322549 3.580381 25 C 5.633453 3.472783 4.210943 6.556561 6.140368 26 C 6.164377 6.685274 8.328179 6.595619 4.727017 27 C 5.209634 5.785428 7.039596 5.365020 4.114398 28 C 7.353956 7.809151 9.428938 7.668563 5.973147 29 C 6.571069 7.051405 8.307942 6.635069 5.499451 30 C 7.534305 7.974398 9.425692 7.691113 6.301629 31 C 8.908446 9.295416 10.723877 8.996538 7.712264 32 H 1.094813 2.819710 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140380 2.573198 34 H 2.759438 1.090117 2.832221 4.230136 3.107025 35 H 2.161937 4.171019 3.544618 1.090888 2.736751 36 H 2.170837 4.236392 2.700586 1.093050 3.439774 37 H 2.163770 4.699069 4.013165 1.093083 2.718688 38 H 3.217835 2.404950 2.735698 3.771433 3.741284 39 H 3.746714 3.873323 2.128295 3.621137 4.934114 40 H 5.150160 5.083099 3.426088 5.633015 6.461777 41 H 5.619022 5.714860 3.426162 5.380436 7.020254 42 H 5.078938 2.872484 3.903488 6.380750 5.604766 43 H 4.946233 5.441166 7.184536 5.796174 3.496981 44 H 6.482102 4.455649 5.010257 7.272324 6.979279 45 H 6.352388 6.867391 8.598832 6.902598 4.858216 46 H 4.552317 5.179695 6.189243 4.603407 3.702328 47 H 8.295290 8.715247 10.415143 8.644087 6.871676 48 H 7.033787 7.480722 8.555469 6.964779 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631933 6.808522 0.000000 19 C 1.384411 2.782277 7.990681 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720206 4.288938 6.806587 4.478961 4.968627 22 C 6.648115 7.285488 1.372740 7.999757 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903848 7.786317 1.469629 9.254926 9.154903 25 C 4.861509 4.328642 7.237765 5.529095 5.053329 26 C 9.117627 9.145216 2.510049 10.482713 10.510228 27 C 8.097935 7.561350 2.478921 9.399767 8.933403 28 C 10.310581 10.136679 3.778514 11.668285 11.514810 29 C 9.417349 8.728040 3.758380 10.702017 10.089642 30 C 10.451004 9.955827 4.270742 11.774003 11.330045 31 C 11.795462 11.172367 5.699779 13.103952 12.536801 32 H 2.737329 3.840787 4.307101 3.963160 4.805923 33 H 4.134279 4.488498 3.602867 5.466097 5.744432 34 H 2.891725 4.130453 4.755245 4.170797 5.125252 35 H 4.566240 3.837868 4.079911 5.586680 4.992752 36 H 3.377535 2.988431 5.339506 4.157659 3.834862 37 H 4.549274 4.619433 4.296247 5.509129 5.565850 38 H 4.019690 2.911168 4.912679 5.076486 4.230150 39 H 3.350049 1.084237 6.598167 3.866425 2.150024 40 H 2.152632 3.865596 8.642470 1.083369 3.409816 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644255 4.777211 7.078321 4.329992 5.335710 43 H 7.566089 8.324833 2.218450 8.906877 9.576063 44 H 5.749546 4.879496 7.945274 6.311818 5.509603 45 H 9.243675 9.539396 2.743479 10.610969 10.878277 46 H 7.330851 6.597822 2.663345 8.588047 7.958783 47 H 11.244286 11.168491 4.655468 12.610672 12.545275 48 H 9.755280 8.808444 4.626447 10.985251 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859678 0.000000 23 C 5.029946 8.838850 0.000000 24 C 7.794582 2.538646 9.791057 0.000000 25 C 2.086570 7.652993 5.590010 7.924522 0.000000 26 C 8.852648 3.030026 11.093490 1.402127 9.055857 27 C 7.936131 3.772589 9.744821 1.401826 7.709537 28 C 9.884029 4.412455 12.195322 2.423650 9.872937 29 C 9.069429 4.954927 10.977515 2.423792 8.649569 30 C 9.987214 5.218169 12.148557 2.801346 9.692570 31 C 11.211013 6.623676 13.417960 4.230403 10.765407 32 H 4.929349 4.213961 4.830003 5.685373 6.023657 33 H 3.208297 3.810969 6.127738 4.619794 3.868348 34 H 2.646650 4.575542 5.115139 6.014893 4.133099 35 H 6.382238 4.856906 5.738606 4.878531 6.504966 36 H 6.127422 5.779514 4.325394 6.384893 6.556325 37 H 6.989398 4.637628 5.936471 5.353072 7.577071 38 H 3.679608 5.651637 5.129467 5.596218 3.147046 39 H 4.684165 7.266555 3.374083 7.406543 4.284257 40 H 4.983913 8.500556 2.161516 9.970634 6.271228 41 H 5.760215 9.423682 2.143443 9.829088 5.527613 42 H 1.081255 6.924641 5.119645 8.182915 3.146343 43 H 7.595603 1.080581 9.809719 2.947932 8.457563 44 H 3.131922 8.474915 6.178966 8.491100 1.081304 45 H 9.020320 2.734645 11.339596 2.163449 9.450585 46 H 7.315733 4.032623 8.835661 2.144818 6.982088 47 H 10.746657 5.075064 13.187784 3.407519 10.795575 48 H 9.384362 5.896531 11.128793 3.407726 8.735494 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133302 8.072622 7.511670 8.386582 33 H 5.709783 4.911643 6.804995 6.148434 6.999045 34 H 7.048185 6.464215 8.264057 7.770611 8.588555 35 H 6.211562 4.667500 7.149906 5.852140 7.001043 36 H 7.676293 6.349117 8.732410 7.586790 8.698683 37 H 6.506696 5.546848 7.603056 6.796047 7.734551 38 H 6.924811 5.236936 7.774035 6.310435 7.511428 39 H 8.794837 7.002201 9.678294 8.076357 9.363718 40 H 11.139590 10.224128 12.374210 11.553819 12.569815 41 H 11.209317 9.477705 12.141174 10.556058 11.849043 42 H 9.172766 8.486764 10.285328 9.676692 10.519861 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621322 8.125593 10.326285 8.943179 10.019396 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314951 3.267282 0.000000 34 H 9.949145 2.606434 1.780764 0.000000 35 H 8.242536 3.058884 4.237527 4.730087 0.000000 36 H 9.976706 2.501383 4.709220 4.529975 1.776824 37 H 9.043328 2.479276 4.850797 4.872645 1.774743 38 H 8.676899 4.031684 2.579975 3.457966 3.467102 39 H 10.511520 4.295913 4.523058 4.587544 3.519176 40 H 13.926534 4.492678 6.144101 4.649960 6.461695 41 H 12.992833 5.783574 6.598871 6.127116 5.550914 42 H 11.790421 4.886855 3.595796 2.547120 6.814277 43 H 6.634990 5.148146 4.651357 5.356388 5.914041 44 H 10.994592 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839939 5.913873 7.067260 6.678387 46 H 4.599323 5.561069 4.424123 5.957891 3.807760 47 H 2.672071 8.952576 7.694246 9.104412 8.170292 48 H 2.674057 8.040044 6.640425 8.296713 6.068973 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972042 4.807060 0.000000 39 H 3.126652 4.676647 2.427349 0.000000 40 H 4.968810 6.162075 6.053184 4.949699 0.000000 41 H 4.497178 6.266444 4.782463 2.502806 4.297324 42 H 6.390993 7.161927 4.508359 5.347389 4.613551 43 H 6.816739 5.600455 6.645060 8.327402 9.339368 44 H 7.239613 8.323978 3.672054 4.670912 7.088248 45 H 7.989400 6.720085 7.451801 9.301068 11.178767 46 H 5.514405 4.931895 4.326816 5.982573 9.464922 47 H 9.719778 8.518025 8.804431 10.736519 13.278720 48 H 7.830817 7.208436 6.398036 8.050650 11.895053 41 42 43 44 45 41 H 0.000000 42 H 6.216455 0.000000 43 H 10.468832 7.588602 0.000000 44 H 5.794828 4.163030 9.281435 0.000000 45 H 11.648699 9.217497 2.264305 10.098738 0.000000 46 H 8.457015 7.930604 4.785623 7.373487 4.294284 47 H 13.193122 11.100839 4.711443 11.255856 2.455788 48 H 10.499105 10.081666 6.340761 8.909197 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757883 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6973266854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3515 805. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2542 2083. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001369 -0.000000987 2 9 0.000000127 -0.000001125 -0.000000511 3 9 0.000000021 0.000000364 -0.000000065 4 8 -0.000000157 0.000000622 0.000000150 5 7 0.000000037 -0.000000819 0.000001201 6 7 0.000000224 0.000000063 -0.000000535 7 7 -0.000000172 0.000000191 0.000001677 8 7 -0.000000006 -0.000000267 0.000002101 9 7 -0.000000099 0.000001447 0.000000043 10 6 0.000000147 -0.000000039 0.000000074 11 6 0.000000047 -0.000000075 -0.000000635 12 6 -0.000000071 -0.000000495 0.000000548 13 6 0.000000002 0.000000122 -0.000000177 14 6 0.000000172 0.000000350 -0.000001362 15 6 0.000000231 -0.000000615 -0.000000654 16 6 -0.000000059 -0.000000626 0.000000252 17 6 -0.000000147 0.000000745 0.000000038 18 6 -0.000000170 -0.000000486 -0.000000860 19 6 0.000000266 -0.000000385 -0.000000079 20 6 -0.000000178 0.000000835 0.000000151 21 6 0.000000017 -0.000001015 0.000001731 22 6 0.000000410 -0.000001151 -0.000000803 23 6 -0.000000071 0.000000344 -0.000000435 24 6 0.000000092 -0.000000045 -0.000000441 25 6 -0.000000559 -0.000000003 0.000002302 26 6 0.000000101 -0.000000445 -0.000000571 27 6 -0.000000099 0.000000708 -0.000000286 28 6 0.000000037 -0.000000113 -0.000000193 29 6 -0.000000224 0.000001042 -0.000000141 30 6 -0.000000067 0.000000737 -0.000000293 31 6 -0.000000086 0.000001063 -0.000000043 32 1 0.000000152 -0.000000631 -0.000000974 33 1 -0.000000013 -0.000000640 0.000000658 34 1 0.000000071 -0.000001243 0.000000380 35 1 0.000000014 0.000000924 -0.000001070 36 1 0.000000052 0.000000655 -0.000001285 37 1 0.000000131 0.000000343 -0.000001791 38 1 -0.000000116 0.000000627 0.000000817 39 1 -0.000000113 0.000001191 0.000000271 40 1 0.000000081 -0.000000881 -0.000000366 41 1 -0.000000169 0.000001382 0.000000200 42 1 -0.000000040 -0.000001459 0.000001560 43 1 0.000000281 -0.000001552 -0.000000836 44 1 -0.000000283 0.000000392 0.000002659 45 1 0.000000178 -0.000000958 -0.000000806 46 1 -0.000000035 0.000000937 -0.000000146 47 1 0.000000124 -0.000000285 -0.000000524 48 1 -0.000000175 0.000001641 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000734 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 0.000000064 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= -9.55D-12 DEPred=-6.56D-12 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.14594765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30458 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 -0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94466 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13260 -0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79617 0.00000 0.00000 0.00001 0.00001 -2.79617 D6 -0.71619 0.00000 0.00000 0.00001 0.00001 -0.71618 D7 1.40694 0.00000 0.00000 0.00001 0.00001 1.40695 D8 3.10187 -0.00000 0.00000 0.00002 0.00002 3.10189 D9 0.00170 -0.00000 0.00000 -0.00001 -0.00001 0.00169 D10 -0.99423 0.00000 0.00000 0.00002 0.00002 -0.99421 D11 1.08933 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0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00001 -0.00001 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-5.412405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742526 -1.721331 2.571804 2 9 0 -3.563291 -1.081487 1.750274 3 9 0 -7.003174 -1.086575 -1.416398 4 8 0 -0.861114 0.262958 -1.266454 5 7 0 -2.108740 2.032582 0.713225 6 7 0 1.543366 -1.030800 0.240097 7 7 0 -1.804631 2.730403 -0.400591 8 7 0 -3.487865 3.731903 0.714465 9 7 0 8.626401 0.976745 -1.667227 10 6 0 -1.548770 -0.219188 -0.143102 11 6 0 -0.888401 -1.573973 0.260451 12 6 0 -1.411846 0.799726 1.011109 13 6 0 -3.027577 -0.455767 -0.472380 14 6 0 -0.801942 -2.522907 -0.935998 15 6 0 0.473198 -1.397085 0.874655 16 6 0 -3.961895 -0.872428 0.475526 17 6 0 -3.506043 -0.265250 -1.770072 18 6 0 2.642904 -0.977275 1.065329 19 6 0 -5.298932 -1.091060 0.190706 20 6 0 -4.839384 -0.472341 -2.107364 21 6 0 -3.115020 2.640440 1.360325 22 6 0 2.394466 -1.319130 2.371403 23 6 0 -5.715862 -0.882066 -1.115244 24 6 0 3.936027 -0.568145 0.499418 25 6 0 -2.661370 3.737615 -0.355537 26 6 0 5.118831 -0.609086 1.251255 27 6 0 3.995077 -0.122652 -0.828424 28 6 0 6.325075 -0.212470 0.699472 29 6 0 5.196950 0.275588 -1.390807 30 6 0 6.371506 0.234116 -0.628570 31 6 0 7.614787 0.643589 -1.201972 32 1 0 -1.536558 -2.017207 1.023373 33 1 0 -0.351184 1.024817 1.150411 34 1 0 -1.821672 0.405576 1.941187 35 1 0 -0.139635 -2.106824 -1.696432 36 1 0 -1.790460 -2.680121 -1.375171 37 1 0 -0.406757 -3.491454 -0.618860 38 1 0 -1.041913 1.220438 -1.327680 39 1 0 -2.795763 0.047088 -2.527382 40 1 0 -5.987953 -1.412688 0.962388 41 1 0 -5.199614 -0.321594 -3.118668 42 1 0 -3.531432 2.262244 2.283733 43 1 0 3.077073 -1.351470 3.208457 44 1 0 -2.680679 4.500086 -1.122013 45 1 0 5.103971 -0.961264 2.277584 46 1 0 3.079625 -0.093486 -1.408858 47 1 0 7.235615 -0.248709 1.288006 48 1 0 5.233676 0.620732 -2.418676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429941 0.000000 3 F 8.735247 4.675535 0.000000 4 O 4.608828 4.267310 6.290359 0.000000 5 N 5.067139 3.590072 6.182226 2.933815 0.000000 6 N 2.560281 5.325519 8.705770 3.118498 4.790202 7 N 5.927991 4.716949 6.528861 2.779969 1.349082 8 N 7.147285 4.924156 6.333696 4.780945 2.188533 9 N 9.349037 12.825920 15.767176 9.522765 11.046475 10 C 3.857095 2.895984 5.667819 1.402589 2.473324 11 C 2.832665 3.101153 6.359232 2.388828 3.834250 12 C 3.665081 2.951955 6.380741 2.403897 1.447180 13 C 5.008232 2.370381 4.134545 2.416750 2.905478 14 C 3.915684 4.113246 6.383503 2.806020 5.017982 15 C 1.748711 4.142409 7.825693 3.020013 4.295938 16 C 5.219828 1.351877 3.588121 3.733422 3.453950 17 C 6.246792 3.614188 3.609651 2.743772 3.660499 18 C 2.536636 6.244747 9.960810 4.387885 5.635720 19 C 6.524270 2.333408 2.342486 4.863220 4.495274 20 C 7.390014 4.108630 2.353020 4.132121 4.656907 21 C 5.947553 3.769051 6.059585 4.199104 1.341949 22 C 1.711967 5.994760 10.134947 5.131843 5.853408 23 C 7.483948 3.589502 1.337793 4.990243 4.984958 24 C 3.977822 7.620232 11.117789 5.178958 6.583974 25 C 7.067951 5.335883 6.576435 4.017951 2.086814 26 C 4.704570 8.709272 12.421246 6.546683 7.713992 27 C 4.969549 8.043505 11.056057 4.891131 6.654195 28 C 6.078416 9.981941 13.523431 7.465401 8.727525 29 C 6.287437 9.404779 12.275959 6.059354 7.803018 30 C 6.763991 10.299995 13.462799 7.260752 8.772085 31 C 8.189151 11.689357 14.721556 8.484688 10.007210 32 H 2.771175 2.347680 6.058254 3.301316 4.101753 33 H 3.279923 3.887671 7.436091 2.584898 2.072613 34 H 3.390652 2.298052 6.351996 3.351414 2.058506 35 H 4.375461 4.965130 6.944602 2.514216 5.178659 36 H 4.786848 3.932805 5.451006 3.088238 5.164520 37 H 3.825510 4.624331 7.066274 3.836851 5.931793 38 H 5.200405 4.596738 6.392715 0.976322 2.441924 39 H 6.453565 4.490113 4.496864 2.319354 3.862088 40 H 6.927109 2.570884 2.606846 5.836095 5.194253 41 H 8.345644 5.192455 2.595332 4.753418 5.457019 42 H 5.849665 3.386168 6.079354 4.871506 2.131500 43 H 2.447903 6.803941 11.093729 6.175801 6.676125 44 H 8.004289 6.339006 7.069752 4.613559 3.127905 45 H 4.436943 8.684119 12.658758 7.045648 7.964517 46 H 4.894649 7.421899 10.131590 3.959388 5.995209 47 H 6.780630 10.840829 14.517538 8.505533 9.635955 48 H 7.110596 9.882526 12.395965 6.213057 8.106368 6 7 8 9 10 6 N 0.000000 7 N 5.076043 0.000000 8 N 6.944181 2.253803 0.000000 9 N 7.605098 10.652987 12.649854 0.000000 10 C 3.219760 2.971844 4.484042 10.357959 0.000000 11 C 2.491775 4.450180 5.925847 10.037608 1.560251 12 C 3.560697 2.423776 3.604929 10.390921 1.545683 13 C 4.661739 3.413565 4.376876 11.802329 1.533383 14 C 3.018286 5.374878 7.004346 10.083447 2.548245 15 C 1.296954 4.883740 6.482453 8.864026 2.551788 16 C 5.512568 4.289727 4.634831 12.902559 2.575383 17 C 5.488477 3.707320 4.706431 12.196284 2.545599 18 C 1.375811 5.972969 7.738591 6.862018 4.427768 19 C 6.842742 5.211847 5.178345 14.200094 3.864623 20 C 6.823632 4.730790 5.240705 13.550681 3.840645 21 C 6.036014 2.196824 1.321908 12.239074 3.590391 22 C 2.313000 6.458721 7.928442 7.772940 4.804343 23 C 7.386167 5.372001 5.440636 14.472746 4.330026 24 C 2.450739 6.681736 8.582007 5.392648 5.533317 25 C 6.385325 1.323068 1.352047 11.694303 4.115739 26 C 3.739549 7.862258 9.654405 4.830679 6.822986 27 C 2.824422 6.477622 8.557601 4.833366 5.586880 28 C 4.872928 8.715662 10.576015 3.508789 7.918801 29 C 4.208940 7.485238 9.581456 3.511291 6.877958 30 C 5.066116 8.551762 10.547296 2.591305 7.948077 31 C 6.461059 9.681035 11.682435 1.162248 9.264791 32 H 3.327530 4.963803 6.079086 10.931095 2.143288 33 H 2.939992 2.725278 4.166189 9.409486 2.157531 34 H 4.034893 3.299854 3.917333 11.068384 2.192959 35 H 2.782169 5.277327 7.149392 9.292612 2.821642 36 H 4.055089 5.497615 6.954265 11.043956 2.762715 37 H 3.255089 6.380689 7.965417 10.132217 3.498322 38 H 3.769571 1.929049 4.057153 9.677344 1.932007 39 H 5.258215 3.564515 4.956454 11.492170 2.703828 40 H 7.575507 6.043434 5.725270 15.040067 4.727885 41 H 7.566509 5.313054 5.835566 13.962488 4.710960 42 H 6.385465 3.225927 2.150441 12.848172 3.997247 43 H 3.356523 7.315596 8.669434 7.745187 5.823523 44 H 7.091445 2.102305 2.148093 11.855853 4.950862 45 H 4.102937 8.278273 9.914070 5.632489 7.118240 46 H 2.440840 5.731222 7.891389 5.654987 4.799997 47 H 5.840503 9.667084 11.452827 3.488471 8.900244 48 H 4.838906 7.619786 9.775542 3.493137 7.203143 11 12 13 14 15 11 C 0.000000 12 C 2.543998 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072696 0.000000 15 C 1.504156 2.897929 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834291 4.483817 17 C 3.561998 3.640714 1.396149 3.620063 4.910193 18 C 3.670693 4.427378 5.898379 4.273318 2.218157 19 C 4.437438 4.399724 2.449967 4.852069 5.820561 20 C 4.736075 4.805314 2.440511 4.677377 6.162071 21 C 4.891710 2.531991 3.599021 6.106028 5.423356 22 C 3.911301 4.563766 6.183126 4.754472 2.436720 23 C 5.067115 5.086684 2.796763 5.183734 6.521457 24 C 4.933954 5.543704 7.031984 5.322580 3.580381 25 C 5.633456 3.472784 4.210963 6.556565 6.140362 26 C 6.164376 6.685220 8.328168 6.595630 4.727015 27 C 5.209639 5.785282 7.039560 5.365090 4.114401 28 C 7.353956 7.809072 9.428920 7.668588 5.973146 29 C 6.571075 7.051249 8.307902 6.635144 5.499454 30 C 7.534307 7.974273 9.425661 7.691166 6.301630 31 C 8.908449 9.295279 10.723842 8.996597 7.712264 32 H 1.094813 2.819719 2.626501 2.152796 2.108504 33 H 2.798989 1.093196 3.462465 4.140366 2.573181 34 H 2.759435 1.090117 2.832212 4.230137 3.107009 35 H 2.161937 4.171011 3.544644 1.090888 2.736747 36 H 2.170837 4.236391 2.700600 1.093050 3.439774 37 H 2.163770 4.699066 4.013172 1.093083 2.718692 38 H 3.217834 2.404950 2.735701 3.771423 3.741292 39 H 3.746716 3.873320 2.128293 3.621146 4.934125 40 H 5.150161 5.083099 3.426089 5.633043 6.461766 41 H 5.619026 5.714858 3.426162 5.380460 7.020264 42 H 5.078961 2.872486 3.903538 6.380788 5.604753 43 H 4.946233 5.441174 7.184538 5.796164 3.496981 44 H 6.482102 4.455649 5.010273 7.272323 6.979273 45 H 6.352382 6.867381 8.598831 6.902582 4.858210 46 H 4.552325 5.179516 6.189196 4.603503 3.702332 47 H 8.295289 8.715186 10.415130 8.644101 6.871674 48 H 7.033795 7.480537 8.555420 6.964875 6.130234 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631910 6.808526 0.000000 19 C 1.384410 2.782277 7.990662 0.000000 20 C 2.757059 1.390845 8.142823 2.423865 0.000000 21 C 3.720256 4.288977 6.806509 4.479015 4.968672 22 C 6.648099 7.285498 1.372740 7.999740 8.550146 23 C 2.367920 2.385909 8.639035 1.386728 1.385781 24 C 7.903818 7.786318 1.469629 9.254903 9.154908 25 C 4.861536 4.328662 7.237705 5.529124 5.053353 26 C 9.117603 9.145222 2.510049 10.482693 10.510236 27 C 8.097892 7.561339 2.478922 9.399737 8.933402 28 C 10.310550 10.136682 3.778513 11.668261 11.514817 29 C 9.417303 8.728026 3.758380 10.701984 10.089641 30 C 10.450964 9.955821 4.270741 11.773973 11.330047 31 C 11.795417 11.172358 5.699778 13.103919 12.536802 32 H 2.737319 3.840776 4.307102 3.963148 4.805911 33 H 4.134277 4.488500 3.602801 5.466094 5.744434 34 H 2.891715 4.130443 4.755191 4.170785 5.125241 35 H 4.566269 3.837906 4.079917 5.586718 4.992799 36 H 3.377567 2.988439 5.339517 4.157699 3.834883 37 H 4.549284 4.619443 4.296280 5.509144 5.565866 38 H 4.019693 2.911171 4.912668 5.076488 4.230153 39 H 3.350049 1.084237 6.598180 3.866424 2.150025 40 H 2.152633 3.865596 8.642446 1.083369 3.409815 41 H 3.841041 2.165656 8.912959 3.399103 1.084079 42 H 3.644322 4.777259 7.078236 4.330065 5.335769 43 H 7.566073 8.324844 2.218450 8.906857 9.576069 44 H 5.749569 4.879511 7.945217 6.311845 5.509624 45 H 9.243658 9.539407 2.743477 10.610952 10.878286 46 H 7.330802 6.597803 2.663345 8.588014 7.958778 47 H 11.244259 11.168497 4.655468 12.610650 12.545284 48 H 9.755227 8.808424 4.626447 10.985215 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859657 0.000000 23 C 5.029997 8.838844 0.000000 24 C 7.794450 2.538645 9.791049 0.000000 25 C 2.086570 7.652996 5.590038 7.924404 0.000000 26 C 8.852548 3.030025 11.093485 1.402127 9.055779 27 C 7.935917 3.772586 9.744810 1.401826 7.709318 28 C 9.883886 4.412452 12.195315 2.423649 9.872812 29 C 9.069184 4.954923 10.977503 2.423791 8.649313 30 C 9.987005 5.218166 12.148546 2.801345 9.692363 31 C 11.210777 6.623671 13.417948 4.230402 10.765169 32 H 4.929376 4.213959 4.829991 5.685376 6.023668 33 H 3.208284 3.810971 6.127738 4.619686 3.868348 34 H 2.646652 4.575534 5.115126 6.014809 4.133101 35 H 6.382256 4.856893 5.738651 4.878556 6.504969 36 H 6.127459 5.779509 4.325429 6.384919 6.556331 37 H 6.989419 4.637620 5.936489 5.353135 7.577075 38 H 3.679613 5.651665 5.129469 5.596178 3.147044 39 H 4.684193 7.266576 3.374083 7.406553 4.284269 40 H 4.983969 8.500531 2.161516 9.970606 6.271260 41 H 5.760257 9.423694 2.143443 9.829103 5.527635 42 H 1.081255 6.924608 5.119713 8.182777 3.146343 43 H 7.595587 1.080581 9.809711 2.947930 8.457575 44 H 3.131922 8.474923 6.178992 8.490984 1.081304 45 H 9.020279 2.734645 11.339591 2.163448 9.450572 46 H 7.315487 4.032619 8.835647 2.144818 6.981823 47 H 10.746536 5.075063 13.187778 3.407519 10.795477 48 H 9.384071 5.896527 11.128779 3.407726 8.735173 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133310 8.072625 7.511679 8.386588 33 H 5.709717 4.911462 6.804900 6.148246 6.998896 34 H 7.048129 6.464081 8.263977 7.770466 8.588434 35 H 6.211565 4.667571 7.149924 5.852216 7.001092 36 H 7.676301 6.349175 8.732431 7.586855 8.698729 37 H 6.506727 5.546971 7.603111 6.796179 7.734650 38 H 6.924798 5.236833 7.774000 6.310320 7.511349 39 H 8.794854 7.002198 9.678308 8.076353 9.363722 40 H 11.139563 10.224094 12.374179 11.553782 12.569779 41 H 11.209334 9.477718 12.141193 10.556073 11.849060 42 H 9.172655 8.486554 10.285175 9.676451 10.519648 43 H 2.924132 4.318464 4.259324 5.319250 5.300014 44 H 9.621247 8.125369 10.326160 8.942912 10.019183 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786680 0.000000 33 H 8.314790 3.267287 0.000000 34 H 9.949012 2.606444 1.780764 0.000000 35 H 8.242592 3.058884 4.237505 4.730082 0.000000 36 H 9.976759 2.501387 4.709209 4.529981 1.776824 37 H 9.043438 2.479271 4.850785 4.872645 1.774744 38 H 8.676809 4.031683 2.579983 3.457964 3.467096 39 H 10.511521 4.295902 4.523061 4.587535 3.519209 40 H 13.926495 4.492669 6.144099 4.649950 6.461732 41 H 12.992851 5.783562 6.598874 6.127104 5.550963 42 H 11.790182 4.886894 3.595779 2.547123 6.814306 43 H 6.634982 5.148144 4.651369 5.356387 5.914026 44 H 10.994343 6.956062 4.761087 5.185180 7.101980 45 H 4.581163 6.839933 5.913861 7.067244 6.678361 46 H 4.599323 5.561079 4.423902 5.957732 3.807869 47 H 2.672070 8.952577 7.694174 9.104349 8.170298 48 H 2.674057 8.040056 6.640205 8.296543 6.069074 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972019 4.807054 0.000000 39 H 3.126642 4.676653 2.427349 0.000000 40 H 4.968854 6.162091 6.053187 4.949699 0.000000 41 H 4.497195 6.266461 4.782465 2.502807 4.297323 42 H 6.391051 7.161960 4.508367 5.347425 4.613629 43 H 6.816732 5.600442 6.645095 8.327425 9.339340 44 H 7.239609 8.323977 3.672049 4.670920 7.088278 45 H 7.989384 6.720072 7.451821 9.301089 11.178743 46 H 5.514485 4.932053 4.326669 5.982561 9.464886 47 H 9.719789 8.518062 8.804412 10.736537 13.278690 48 H 7.830902 7.208599 6.397885 8.050638 11.895013 41 42 43 44 45 41 H 0.000000 42 H 6.216509 0.000000 43 H 10.468844 7.588569 0.000000 44 H 5.794847 4.163030 9.281453 0.000000 45 H 11.648715 9.217441 2.264310 10.098731 0.000000 46 H 8.457025 7.930370 4.785617 7.373214 4.294283 47 H 13.193142 11.100705 4.711441 11.255760 2.455790 48 H 10.499119 10.081385 6.340752 8.908857 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301533 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757860 0.0627451 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6990338634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000003 0.000003 Rot= 1.000000 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3399 473. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2576 205. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000001391 -0.000000687 2 9 0.000000184 -0.000001215 -0.000000109 3 9 -0.000000122 0.000000357 -0.000000225 4 8 -0.000000023 0.000000687 0.000000472 5 7 0.000000044 -0.000000007 0.000001183 6 7 -0.000000258 -0.000000292 -0.000000472 7 7 -0.000000478 -0.000000072 0.000001658 8 7 -0.000000460 -0.000000994 0.000002374 9 7 -0.000000320 0.000001302 0.000000162 10 6 -0.000000173 0.000000075 -0.000000147 11 6 0.000000322 -0.000000530 -0.000000918 12 6 0.000000112 -0.000000855 0.000000587 13 6 0.000000016 0.000000001 0.000000284 14 6 -0.000000095 0.000000687 -0.000001095 15 6 0.000000073 -0.000000028 -0.000001109 16 6 0.000000415 -0.000000281 -0.000000719 17 6 -0.000000093 0.000000772 0.000000125 18 6 0.000000553 -0.000000304 -0.000000412 19 6 -0.000000364 -0.000000464 -0.000000537 20 6 0.000000080 0.000000903 -0.000000030 21 6 -0.000000344 -0.000000736 0.000001607 22 6 -0.000000032 -0.000001125 -0.000000924 23 6 0.000000070 0.000000157 0.000000467 24 6 -0.000000068 -0.000000092 -0.000000564 25 6 0.000000431 0.000000019 0.000002258 26 6 -0.000000007 -0.000000312 -0.000000641 27 6 0.000000026 0.000000542 -0.000000045 28 6 0.000000065 0.000000085 -0.000000776 29 6 -0.000000067 0.000001070 -0.000000110 30 6 -0.000000165 0.000000594 0.000000058 31 6 0.000000179 0.000001195 -0.000000227 32 1 0.000000175 -0.000000713 -0.000000901 33 1 0.000000054 -0.000000690 0.000000575 34 1 0.000000097 -0.000001042 0.000000418 35 1 0.000000012 0.000000862 -0.000001105 36 1 0.000000075 0.000000596 -0.000001335 37 1 0.000000211 0.000000222 -0.000001879 38 1 -0.000000222 0.000000654 0.000000709 39 1 -0.000000227 0.000001213 0.000000208 40 1 0.000000212 -0.000000853 -0.000000331 41 1 -0.000000152 0.000001387 0.000000190 42 1 0.000000046 -0.000001487 0.000001486 43 1 0.000000216 -0.000001647 -0.000000882 44 1 -0.000000429 0.000000524 0.000002687 45 1 0.000000228 -0.000000970 -0.000000722 46 1 -0.000000134 0.000000942 -0.000000234 47 1 0.000000070 -0.000000314 -0.000000486 48 1 -0.000000161 0.000001571 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002687 RMS 0.000000747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000092 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= 6.18D-11 DEPred=-5.41D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.43412561D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46194 0.53806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30458 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.416790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721259 2.571820 2 9 0 -3.563303 -1.081504 1.750259 3 9 0 -7.003149 -1.086609 -1.416453 4 8 0 -0.861109 0.263008 -1.266422 5 7 0 -2.108787 2.032588 0.713265 6 7 0 1.543379 -1.030783 0.240099 7 7 0 -1.804673 2.730432 -0.400535 8 7 0 -3.487961 3.731868 0.714497 9 7 0 8.626439 0.976623 -1.667277 10 6 0 -1.548772 -0.219162 -0.143084 11 6 0 -0.888390 -1.573944 0.260458 12 6 0 -1.411874 0.799740 1.011140 13 6 0 -3.027572 -0.455755 -0.472382 14 6 0 -0.801922 -2.522868 -0.935998 15 6 0 0.473207 -1.397047 0.874662 16 6 0 -3.961895 -0.872438 0.475509 17 6 0 -3.506025 -0.265232 -1.770078 18 6 0 2.642916 -0.977247 1.065332 19 6 0 -5.298927 -1.091086 0.190671 20 6 0 -4.839359 -0.472338 -2.107387 21 6 0 -3.115099 2.640406 1.360350 22 6 0 2.394473 -1.319070 2.371413 23 6 0 -5.715844 -0.882085 -1.115282 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661440 3.737620 -0.355485 26 6 0 5.118843 -0.609060 1.251257 27 6 0 3.995103 -0.122707 -0.828448 28 6 0 6.325093 -0.212474 0.699462 29 6 0 5.196981 0.275503 -1.390842 30 6 0 6.371533 0.234055 -0.628598 31 6 0 7.614820 0.643495 -1.202012 32 1 0 -1.536543 -2.017190 1.023377 33 1 0 -0.351216 1.024849 1.150451 34 1 0 -1.821698 0.405575 1.941212 35 1 0 -0.139625 -2.106770 -1.696432 36 1 0 -1.790441 -2.680092 -1.375169 37 1 0 -0.406723 -3.491412 -0.618870 38 1 0 -1.041923 1.220485 -1.327640 39 1 0 -2.795741 0.047123 -2.527377 40 1 0 -5.987951 -1.412731 0.962343 41 1 0 -5.199579 -0.321586 -3.118694 42 1 0 -3.531522 2.262185 2.283742 43 1 0 3.077078 -1.351400 3.208468 44 1 0 -2.680754 4.500102 -1.121950 45 1 0 5.103977 -0.961193 2.277600 46 1 0 3.079654 -0.093560 -1.408888 47 1 0 7.235629 -0.248694 1.288003 48 1 0 5.233714 0.620603 -2.418726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067110 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705770 3.118504 4.790244 7 N 5.927959 4.716944 6.528862 2.779974 1.349082 8 N 7.147258 4.924128 6.333657 4.780939 2.188533 9 N 9.349039 12.825961 15.767177 9.522789 11.046589 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101156 6.359230 2.388828 3.834250 12 C 3.665053 2.951953 6.380743 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915699 4.113239 6.383486 2.806027 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295944 16 C 5.219832 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244770 9.960813 4.387881 5.635755 19 C 6.524278 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947528 3.769023 6.059555 4.199098 1.341949 22 C 1.711967 5.994778 10.134953 5.131825 5.853410 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620260 11.117791 5.178963 6.584035 25 C 7.067920 5.335867 6.576418 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546681 7.714037 27 C 4.969549 8.043540 11.056058 4.891155 6.654295 28 C 6.078417 9.981972 13.523433 7.465406 8.727589 29 C 6.287438 9.404817 12.275960 6.059381 7.803131 30 C 6.763993 10.300031 13.462800 7.260769 8.772180 31 C 8.189153 11.689396 14.721558 8.484709 10.007317 32 H 2.771178 2.347685 6.058262 3.301317 4.101748 33 H 3.279890 3.887673 7.436092 2.584892 2.072613 34 H 3.390628 2.298055 6.352005 3.351413 2.058505 35 H 4.375477 4.965121 6.944572 2.514219 5.178660 36 H 4.786860 3.932789 5.450984 3.088255 5.164518 37 H 3.825536 4.624330 7.066262 3.836855 5.931793 38 H 5.200377 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490114 4.496863 2.319356 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345640 5.192454 2.595332 4.753418 5.457017 42 H 5.849644 3.386129 6.079314 4.871497 2.131500 43 H 2.447902 6.803960 11.093736 6.175781 6.676122 44 H 8.004258 6.338991 7.069736 4.613561 3.127904 45 H 4.436945 8.684141 12.658762 7.045638 7.964535 46 H 4.894649 7.421936 10.131590 3.959426 5.995328 47 H 6.780631 10.840858 14.517541 8.505533 9.636009 48 H 7.110597 9.882566 12.395964 6.213095 8.106502 6 7 8 9 10 6 N 0.000000 7 N 5.076082 0.000000 8 N 6.944226 2.253803 0.000000 9 N 7.605097 10.653102 12.650016 0.000000 10 C 3.219775 2.971847 4.484032 10.357991 0.000000 11 C 2.491774 4.450184 5.925838 10.037606 1.560251 12 C 3.560735 2.423776 3.604929 10.391002 1.545683 13 C 4.661746 3.413566 4.376851 11.802350 1.533383 14 C 3.018271 5.374885 7.004331 10.083413 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289724 4.634799 12.902586 2.575382 17 C 5.488476 3.707324 4.706405 12.196289 2.545599 18 C 1.375811 5.972997 7.738637 6.862019 4.427777 19 C 6.842750 5.211845 5.178308 14.200113 3.864623 20 C 6.823628 4.730793 5.240673 13.550680 3.840644 21 C 6.036060 2.196824 1.321908 12.239217 3.590380 22 C 2.313000 6.458714 7.928454 7.772942 4.804339 23 C 7.386168 5.372001 5.440599 14.472753 4.330026 24 C 2.450739 6.681792 8.582087 5.392648 5.533335 25 C 6.385366 1.323068 1.352047 11.694449 4.115735 26 C 3.739550 7.862296 9.654473 4.830679 6.822997 27 C 2.824420 6.477725 8.557726 4.833367 5.586911 28 C 4.872928 8.715720 10.576109 3.508789 7.918817 29 C 4.208938 7.485356 9.581604 3.511292 6.877992 30 C 5.066115 8.551857 10.547427 2.591305 7.948104 31 C 6.461059 9.681142 11.682585 1.162248 9.264821 32 H 3.327528 4.963803 6.079071 10.931091 2.143289 33 H 2.940043 2.725273 4.166195 9.409580 2.157530 34 H 4.034929 3.299853 3.917332 11.068462 2.192961 35 H 2.782158 5.277335 7.149380 9.292580 2.821640 36 H 4.055079 5.497626 6.954244 11.043925 2.762718 37 H 3.255060 6.380695 7.965404 10.132152 3.498323 38 H 3.769589 1.929055 4.057151 9.677399 1.932008 39 H 5.258210 3.564522 4.956436 11.492169 2.703829 40 H 7.575517 6.043430 5.725231 15.040090 4.727884 41 H 7.566501 5.313059 5.835536 13.962477 4.710960 42 H 6.385510 3.225927 2.150441 12.848317 3.997233 43 H 3.356522 7.315583 8.669443 7.745192 5.823517 44 H 7.091485 2.102305 2.148093 11.856007 4.950860 45 H 4.102939 8.278281 9.914106 5.632489 7.118243 46 H 2.440838 5.731349 7.891529 5.654987 4.800038 47 H 5.840503 9.667131 11.452911 3.488472 8.900257 48 H 4.838904 7.619932 9.775718 3.493138 7.203184 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427408 5.898385 4.273310 2.218158 19 C 4.437438 4.399724 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162067 21 C 4.891702 2.531991 3.598997 6.106013 5.423363 22 C 3.911301 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543753 7.031995 5.322562 3.580381 25 C 5.633455 3.472783 4.210952 6.556562 6.140366 26 C 6.164376 6.685255 8.328176 6.595621 4.727016 27 C 5.209636 5.785360 7.039579 5.365053 4.114399 28 C 7.353955 7.809121 9.428931 7.668572 5.973146 29 C 6.571072 7.051334 8.307923 6.635104 5.499452 30 C 7.534306 7.974344 9.425678 7.691137 6.301630 31 C 8.908447 9.295356 10.723862 8.996564 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832217 4.230136 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078948 2.872485 3.903509 6.380765 5.604761 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482103 4.455649 5.010264 7.272323 6.979276 45 H 6.352384 6.867395 8.598834 6.902586 4.858213 46 H 4.552321 5.179608 6.189219 4.603455 3.702330 47 H 8.295289 8.715226 10.415139 8.644089 6.871675 48 H 7.033791 7.480635 8.555445 6.964825 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808523 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720226 4.288955 6.806555 4.478982 4.968646 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154905 25 C 4.861520 4.328651 7.237741 5.529107 5.053340 26 C 9.117618 9.145219 2.510049 10.482706 10.510232 27 C 8.097915 7.561343 2.478921 9.399753 8.933401 28 C 10.310569 10.136681 3.778513 11.668276 11.514813 29 C 9.417327 8.728032 3.758380 10.702002 10.089640 30 C 10.450987 9.955824 4.270742 11.773990 11.330045 31 C 11.795442 11.172362 5.699779 13.103938 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602840 5.466096 5.744433 34 H 2.891721 4.130449 4.755222 4.170792 5.125248 35 H 4.566252 3.837883 4.079914 5.586696 4.992771 36 H 3.377549 2.988433 5.339511 4.157676 3.834870 37 H 4.549279 4.619436 4.296261 5.509136 5.565856 38 H 4.019691 2.911170 4.912675 5.076486 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644282 4.777231 7.078286 4.330022 5.335735 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749555 4.879503 7.945251 6.311829 5.509613 45 H 9.243671 9.539402 2.743478 10.610964 10.878282 46 H 7.330827 6.597811 2.663345 8.588030 7.958778 47 H 11.244277 11.168495 4.655468 12.610664 12.545279 48 H 9.755254 8.808433 4.626447 10.985233 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029967 8.838848 0.000000 24 C 7.794526 2.538645 9.791053 0.000000 25 C 2.086570 7.652996 5.590022 7.924472 0.000000 26 C 8.852612 3.030026 11.093488 1.402127 9.055830 27 C 7.936033 3.772587 9.744815 1.401826 7.709435 28 C 9.883973 4.412454 12.195320 2.423649 9.872889 29 C 9.069317 4.954925 10.977509 2.423791 8.649452 30 C 9.987124 5.218168 12.148552 2.801346 9.692480 31 C 11.210911 6.623674 13.417955 4.230403 10.765303 32 H 4.929361 4.213960 4.829998 5.685374 6.023662 33 H 3.208292 3.810972 6.127738 4.619748 3.868348 34 H 2.646651 4.575540 5.115134 6.014857 4.133100 35 H 6.382245 4.856901 5.738624 4.878542 6.504967 36 H 6.127437 5.779512 4.325409 6.384904 6.556328 37 H 6.989407 4.637624 5.936478 5.353099 7.577072 38 H 3.679610 5.651650 5.129467 5.596201 3.147045 39 H 4.684178 7.266563 3.374083 7.406547 4.284264 40 H 4.983935 8.500546 2.161516 9.970622 6.271241 41 H 5.760233 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924629 5.119673 8.182857 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474920 6.178977 8.491051 1.081304 45 H 9.020315 2.734646 11.339595 2.163448 9.450592 46 H 7.315615 4.032621 8.835653 2.144818 6.981960 47 H 10.746614 5.075064 13.187782 3.407519 10.795543 48 H 9.384226 5.896529 11.128785 3.407726 8.735343 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072623 7.511674 8.386584 33 H 5.709760 4.911559 6.804958 6.148348 6.998980 34 H 7.048165 6.464153 8.264026 7.770544 8.588502 35 H 6.211561 4.667534 7.149912 5.852177 7.001065 36 H 7.676294 6.349145 8.732418 7.586821 8.698703 37 H 6.506704 5.546906 7.603076 6.796108 7.734594 38 H 6.924809 5.236887 7.774023 6.310381 7.511393 39 H 8.794845 7.002198 9.678300 8.076353 9.363719 40 H 11.139580 10.224112 12.374198 11.553801 12.569799 41 H 11.209324 9.477709 12.141182 10.556063 11.849049 42 H 9.172726 8.486668 10.285268 9.676583 10.519769 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621297 8.125489 10.326238 8.943056 10.019304 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314880 3.267285 0.000000 34 H 9.949087 2.606439 1.780764 0.000000 35 H 8.242561 3.058884 4.237518 4.730085 0.000000 36 H 9.976730 2.501385 4.709216 4.529978 1.776824 37 H 9.043376 2.479274 4.850792 4.872646 1.774743 38 H 8.676860 4.031684 2.579978 3.457965 3.467099 39 H 10.511519 4.295908 4.523060 4.587541 3.519188 40 H 13.926517 4.492675 6.144100 4.649955 6.461711 41 H 12.992840 5.783568 6.598872 6.127111 5.550933 42 H 11.790317 4.886871 3.595789 2.547121 6.814288 43 H 6.634987 5.148145 4.651364 5.356389 5.914035 44 H 10.994483 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913878 7.067261 6.678371 46 H 4.599323 5.561074 4.424017 5.957815 3.807815 47 H 2.672071 8.952576 7.694221 9.104390 8.170292 48 H 2.674057 8.040050 6.640322 8.296633 6.069023 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126646 4.676648 2.427349 0.000000 40 H 4.968829 6.162083 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391017 7.161941 4.508362 5.347404 4.613582 43 H 6.816736 5.600449 6.645076 8.327412 9.339357 44 H 7.239611 8.323977 3.672052 4.670917 7.088259 45 H 7.989388 6.720071 7.451816 9.301078 11.178759 46 H 5.514446 4.931972 4.326744 5.982565 9.464904 47 H 9.719780 8.518035 8.804427 10.736527 13.278709 48 H 7.830859 7.208514 6.397964 8.050642 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468837 7.588591 0.000000 44 H 5.794838 4.163030 9.281445 0.000000 45 H 11.648706 9.217486 2.264309 10.098748 0.000000 46 H 8.457017 7.930492 4.785619 7.373355 4.294283 47 H 13.193131 11.100791 4.711443 11.255824 2.455789 48 H 10.499109 10.081535 6.340756 8.909037 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980556986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000001279 -0.000000986 2 9 0.000000131 -0.000001138 -0.000000469 3 9 -0.000000077 0.000000357 -0.000000138 4 8 -0.000000070 0.000000645 0.000000265 5 7 0.000000007 -0.000000546 0.000001204 6 7 0.000000022 0.000000062 -0.000000698 7 7 -0.000000237 0.000000043 0.000001801 8 7 -0.000000084 -0.000000424 0.000002263 9 7 -0.000000195 0.000001413 0.000000097 10 6 -0.000000062 0.000000002 0.000000003 11 6 0.000000104 -0.000000193 -0.000000735 12 6 -0.000000056 -0.000000592 0.000000580 13 6 -0.000000067 0.000000037 0.000000038 14 6 0.000000064 0.000000436 -0.000001244 15 6 0.000000012 -0.000000614 -0.000000669 16 6 0.000000143 -0.000000503 -0.000000085 17 6 -0.000000067 0.000000741 0.000000138 18 6 0.000000218 -0.000000479 -0.000000399 19 6 0.000000142 -0.000000404 -0.000000191 20 6 -0.000000096 0.000000873 0.000000040 21 6 -0.000000032 -0.000001043 0.000001641 22 6 0.000000168 -0.000001215 -0.000000840 23 6 -0.000000013 0.000000273 -0.000000079 24 6 0.000000064 -0.000000057 -0.000000462 25 6 -0.000000358 0.000000031 0.000002167 26 6 0.000000130 -0.000000411 -0.000000567 27 6 -0.000000045 0.000000688 -0.000000283 28 6 0.000000022 -0.000000071 -0.000000341 29 6 -0.000000172 0.000001069 -0.000000174 30 6 -0.000000121 0.000000674 -0.000000137 31 6 0.000000078 0.000001116 -0.000000146 32 1 0.000000180 -0.000000623 -0.000000974 33 1 0.000000021 -0.000000664 0.000000626 34 1 0.000000099 -0.000001164 0.000000377 35 1 0.000000040 0.000000916 -0.000001114 36 1 0.000000072 0.000000639 -0.000001297 37 1 0.000000162 0.000000306 -0.000001821 38 1 -0.000000161 0.000000638 0.000000760 39 1 -0.000000155 0.000001204 0.000000227 40 1 0.000000119 -0.000000867 -0.000000362 41 1 -0.000000175 0.000001387 0.000000174 42 1 0.000000002 -0.000001449 0.000001514 43 1 0.000000231 -0.000001576 -0.000000910 44 1 -0.000000327 0.000000444 0.000002666 45 1 0.000000189 -0.000000957 -0.000000797 46 1 -0.000000111 0.000000944 -0.000000201 47 1 0.000000100 -0.000000298 -0.000000519 48 1 -0.000000175 0.000001631 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000041 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= -9.32D-11 DEPred=-5.42D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.31418709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65911 0.34089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 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3.14081 D98 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 -0.00000 -0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 -0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 -0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 -0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 -0.00000 0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.079050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721280 2.571816 2 9 0 -3.563299 -1.081495 1.750265 3 9 0 -7.003156 -1.086600 -1.416435 4 8 0 -0.861111 0.262992 -1.266433 5 7 0 -2.108773 2.032587 0.713251 6 7 0 1.543375 -1.030787 0.240100 7 7 0 -1.804661 2.730424 -0.400555 8 7 0 -3.487934 3.731878 0.714484 9 7 0 8.626428 0.976662 -1.667261 10 6 0 -1.548771 -0.219170 -0.143090 11 6 0 -0.888393 -1.573952 0.260456 12 6 0 -1.411865 0.799737 1.011129 13 6 0 -3.027573 -0.455759 -0.472381 14 6 0 -0.801928 -2.522879 -0.935997 15 6 0 0.473204 -1.397058 0.874661 16 6 0 -3.961895 -0.872433 0.475515 17 6 0 -3.506031 -0.265240 -1.770076 18 6 0 2.642913 -0.977256 1.065332 19 6 0 -5.298928 -1.091077 0.190683 20 6 0 -4.839367 -0.472343 -2.107379 21 6 0 -3.115076 2.640417 1.360340 22 6 0 2.394471 -1.319089 2.371411 23 6 0 -5.715849 -0.882081 -1.115269 24 6 0 3.936039 -0.568146 0.499414 25 6 0 -2.661421 3.737619 -0.355504 26 6 0 5.118841 -0.609077 1.251254 27 6 0 3.995094 -0.122682 -0.828437 28 6 0 6.325089 -0.212482 0.699463 29 6 0 5.196970 0.275537 -1.390828 30 6 0 6.371525 0.234074 -0.628589 31 6 0 7.614810 0.643525 -1.201999 32 1 0 -1.536548 -2.017194 1.023377 33 1 0 -0.351205 1.024841 1.150436 34 1 0 -1.821688 0.405578 1.941204 35 1 0 -0.139628 -2.106787 -1.696432 36 1 0 -1.790447 -2.680101 -1.375168 37 1 0 -0.406733 -3.491424 -0.618865 38 1 0 -1.041921 1.220470 -1.327654 39 1 0 -2.795748 0.047108 -2.527379 40 1 0 -5.987951 -1.412715 0.962359 41 1 0 -5.199590 -0.321594 -3.118686 42 1 0 -3.531495 2.262203 2.283737 43 1 0 3.077076 -1.351423 3.208465 44 1 0 -2.680734 4.500096 -1.121973 45 1 0 5.103978 -0.961232 2.277590 46 1 0 3.079643 -0.093523 -1.408873 47 1 0 7.235628 -0.248715 1.287999 48 1 0 5.233699 0.620658 -2.418705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429947 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608813 4.267310 6.290360 0.000000 5 N 5.067121 3.590063 6.182223 2.933815 0.000000 6 N 2.560281 5.325533 8.705770 3.118503 4.790232 7 N 5.927971 4.716943 6.528862 2.779973 1.349082 8 N 7.147268 4.924133 6.333667 4.780941 2.188533 9 N 9.349038 12.825948 15.767177 9.522782 11.046553 10 C 3.857086 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101156 6.359230 2.388828 3.834250 12 C 3.665063 2.951953 6.380743 2.403895 1.447180 13 C 5.008229 2.370380 4.134545 2.416750 2.905474 14 C 3.915694 4.113242 6.383490 2.806024 5.017981 15 C 1.748712 4.142418 7.825693 3.020007 4.295942 16 C 5.219830 1.351878 3.588121 3.733421 3.453943 17 C 6.246787 3.614188 3.609651 2.743772 3.660499 18 C 2.536637 6.244763 9.960812 4.387883 5.635746 19 C 6.524275 2.333408 2.342486 4.863220 4.495269 20 C 7.390012 4.108629 2.353020 4.132122 4.656906 21 C 5.947537 3.769028 6.059563 4.199100 1.341949 22 C 1.711967 5.994773 10.134951 5.131832 5.853412 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620252 11.117791 5.178963 6.584018 25 C 7.067932 5.335870 6.576422 4.017951 2.086813 26 C 4.704571 8.709292 12.421249 6.546685 7.714029 27 C 4.969549 8.043528 11.056057 4.891146 6.654260 28 C 6.078417 9.981964 13.523433 7.465406 8.727574 29 C 6.287438 9.404803 12.275959 6.059371 7.803093 30 C 6.763992 10.300019 13.462800 7.260765 8.772151 31 C 8.189153 11.689383 14.721557 8.484703 10.007284 32 H 2.771177 2.347684 6.058259 3.301317 4.101749 33 H 3.279903 3.887672 7.436092 2.584893 2.072613 34 H 3.390636 2.298054 6.352004 3.351413 2.058506 35 H 4.375472 4.965125 6.944581 2.514218 5.178660 36 H 4.786856 3.932795 5.450990 3.088250 5.164519 37 H 3.825527 4.624332 7.066265 3.836854 5.931793 38 H 5.200388 4.596736 6.392714 0.976322 2.441926 39 H 6.453557 4.490113 4.496863 2.319356 3.862090 40 H 6.927116 2.570883 2.606847 5.836095 5.194246 41 H 8.345641 5.192454 2.595332 4.753418 5.457019 42 H 5.849651 3.386137 6.079325 4.871499 2.131500 43 H 2.447902 6.803955 11.093734 6.175789 6.676125 44 H 8.004270 6.338993 7.069740 4.613561 3.127905 45 H 4.436945 8.684137 12.658762 7.045645 7.964539 46 H 4.894648 7.421922 10.131589 3.959410 5.995282 47 H 6.780631 10.840851 14.517541 8.505536 9.636000 48 H 7.110596 9.882551 12.395964 6.213080 8.106453 6 7 8 9 10 6 N 0.000000 7 N 5.076071 0.000000 8 N 6.944213 2.253803 0.000000 9 N 7.605098 10.653067 12.649967 0.000000 10 C 3.219771 2.971846 4.484034 10.357981 0.000000 11 C 2.491774 4.450183 5.925841 10.037606 1.560251 12 C 3.560723 2.423776 3.604929 10.390976 1.545683 13 C 4.661744 3.413565 4.376857 11.802343 1.533383 14 C 3.018276 5.374883 7.004335 10.083424 2.548245 15 C 1.296953 4.883743 6.482457 8.864026 2.551788 16 C 5.512576 4.289724 4.634806 12.902578 2.575382 17 C 5.488476 3.707323 4.706412 12.196288 2.545599 18 C 1.375811 5.972991 7.738625 6.862019 4.427775 19 C 6.842748 5.211845 5.178316 14.200107 3.864622 20 C 6.823629 4.730793 5.240683 13.550680 3.840645 21 C 6.036046 2.196824 1.321908 12.239173 3.590383 22 C 2.313000 6.458720 7.928453 7.772942 4.804341 23 C 7.386168 5.372001 5.440608 14.472751 4.330026 24 C 2.450739 6.681777 8.582065 5.392648 5.533330 25 C 6.385354 1.323068 1.352047 11.694405 4.115736 26 C 3.739550 7.862292 9.654460 4.830679 6.822996 27 C 2.824421 6.477690 8.557684 4.833367 5.586900 28 C 4.872928 8.715709 10.576087 3.508789 7.918814 29 C 4.208939 7.485316 9.581555 3.511292 6.877980 30 C 5.066115 8.551829 10.547389 2.591305 7.948096 31 C 6.461059 9.681111 11.682540 1.162248 9.264812 32 H 3.327529 4.963803 6.079075 10.931092 2.143289 33 H 2.940027 2.725274 4.166194 9.409550 2.157530 34 H 4.034917 3.299853 3.917332 11.068436 2.192960 35 H 2.782162 5.277333 7.149383 9.292591 2.821640 36 H 4.055082 5.497623 6.954250 11.043935 2.762718 37 H 3.255069 6.380694 7.965407 10.132172 3.498323 38 H 3.769585 1.929053 4.057151 9.677383 1.932008 39 H 5.258211 3.564522 4.956443 11.492170 2.703829 40 H 7.575514 6.043430 5.725239 15.040083 4.727884 41 H 7.566503 5.313058 5.835545 13.962480 4.710960 42 H 6.385496 3.225927 2.150441 12.848272 3.997236 43 H 3.356522 7.315590 8.669444 7.745191 5.823520 44 H 7.091475 2.102305 2.148093 11.855962 4.950861 45 H 4.102938 8.278290 9.914108 5.632489 7.118246 46 H 2.440839 5.731301 7.891476 5.654988 4.800022 47 H 5.840503 9.667125 11.452895 3.488472 8.900256 48 H 4.838905 7.619880 9.775656 3.493138 7.203168 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483821 17 C 3.561996 3.640716 1.396149 3.620054 4.910189 18 C 3.670694 4.427399 5.898384 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852059 5.820564 20 C 4.736072 4.805315 2.440510 4.677365 6.162067 21 C 4.891704 2.531991 3.599003 6.106017 5.423361 22 C 3.911302 4.563769 6.183127 4.754474 2.436720 23 C 5.067113 5.086685 2.796763 5.183722 6.521457 24 C 4.933953 5.543738 7.031992 5.322568 3.580381 25 C 5.633455 3.472783 4.210955 6.556563 6.140365 26 C 6.164376 6.685248 8.328175 6.595621 4.727016 27 C 5.209637 5.785332 7.039572 5.365066 4.114400 28 C 7.353955 7.809109 9.428929 7.668575 5.973146 29 C 6.571073 7.051304 8.307915 6.635118 5.499453 30 C 7.534306 7.974322 9.425673 7.691146 6.301630 31 C 8.908448 9.295332 10.723856 8.996574 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573188 34 H 2.759437 1.090117 2.832217 4.230137 3.107015 35 H 2.161937 4.171014 3.544633 1.090888 2.736749 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735699 3.771427 3.741290 39 H 3.746714 3.873322 2.128294 3.621139 4.934120 40 H 5.150161 5.083099 3.426089 5.633033 6.461770 41 H 5.619023 5.714859 3.426162 5.380448 7.020259 42 H 5.078951 2.872485 3.903517 6.380771 5.604757 43 H 4.946233 5.441173 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010266 7.272323 6.979276 45 H 6.352383 6.867397 8.598836 6.902581 4.858212 46 H 4.552323 5.179572 6.189210 4.603475 3.702331 47 H 8.295289 8.715219 10.415138 8.644090 6.871675 48 H 7.033792 7.480598 8.555435 6.964844 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631920 6.808525 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720233 4.288962 6.806542 4.478990 4.968654 22 C 6.648106 7.285495 1.372740 7.999747 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903830 7.786318 1.469629 9.254912 9.154906 25 C 4.861523 4.328655 7.237732 5.529110 5.053344 26 C 9.117615 9.145222 2.510049 10.482703 10.510234 27 C 8.097907 7.561341 2.478921 9.399747 8.933401 28 C 10.310564 10.136682 3.778513 11.668272 11.514815 29 C 9.417318 8.728029 3.758380 10.701995 10.089640 30 C 10.450979 9.955823 4.270742 11.773985 11.330046 31 C 11.795435 11.172361 5.699779 13.103932 12.536801 32 H 2.737324 3.840779 4.307101 3.963153 4.805915 33 H 4.134278 4.488499 3.602829 5.466095 5.744434 34 H 2.891720 4.130449 4.755212 4.170791 5.125247 35 H 4.566257 3.837888 4.079915 5.586703 4.992778 36 H 3.377555 2.988434 5.339513 4.157684 3.834872 37 H 4.549281 4.619437 4.296266 5.509139 5.565858 38 H 4.019691 2.911170 4.912675 5.076486 4.230152 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642456 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644291 4.777240 7.078271 4.330033 5.335745 43 H 7.566080 8.324840 2.218450 8.906865 9.576067 44 H 5.749558 4.879506 7.945244 6.311832 5.509616 45 H 9.243669 9.539406 2.743478 10.610962 10.878285 46 H 7.330817 6.597806 2.663345 8.588023 7.958776 47 H 11.244273 11.168497 4.655468 12.610661 12.545282 48 H 9.755244 8.808429 4.626447 10.985226 10.136974 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029975 8.838846 0.000000 24 C 7.794504 2.538645 9.791052 0.000000 25 C 2.086570 7.653000 5.590026 7.924454 0.000000 26 C 8.852599 3.030027 11.093488 1.402127 9.055822 27 C 7.935993 3.772587 9.744813 1.401826 7.709396 28 C 9.883952 4.412454 12.195319 2.423649 9.872873 29 C 9.069272 4.954924 10.977506 2.423791 8.649405 30 C 9.987088 5.218167 12.148550 2.801346 9.692446 31 C 11.210870 6.623673 13.417953 4.230403 10.765263 32 H 4.929365 4.213959 4.829995 5.685375 6.023664 33 H 3.208290 3.810975 6.127738 4.619730 3.868348 34 H 2.646651 4.575538 5.115133 6.014841 4.133100 35 H 6.382248 4.856899 5.738632 4.878547 6.504967 36 H 6.127443 5.779510 4.325415 6.384908 6.556328 37 H 6.989410 4.637621 5.936481 5.353109 7.577073 38 H 3.679611 5.651658 5.129467 5.596196 3.147045 39 H 4.684184 7.266568 3.374083 7.406549 4.284267 40 H 4.983942 8.500541 2.161516 9.970617 6.271244 41 H 5.760241 9.423689 2.143443 9.829097 5.527628 42 H 1.081255 6.924624 5.119684 8.182833 3.146343 43 H 7.595598 1.080581 9.809715 2.947931 8.457575 44 H 3.131922 8.474925 6.178980 8.491034 1.081304 45 H 9.020315 2.734647 11.339595 2.163448 9.450598 46 H 7.315566 4.032620 8.835649 2.144818 6.981908 47 H 10.746599 5.075065 13.187782 3.407519 10.795533 48 H 9.384170 5.896528 11.128782 3.407726 8.735283 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133307 8.072623 7.511675 8.386585 33 H 5.709752 4.911524 6.804943 6.148311 6.998953 34 H 7.048156 6.464126 8.264012 7.770516 8.588480 35 H 6.211560 4.667549 7.149914 5.852191 7.001073 36 H 7.676294 6.349156 8.732420 7.586833 8.698711 37 H 6.506707 5.546929 7.603083 6.796132 7.734611 38 H 6.924811 5.236869 7.774020 6.310361 7.511381 39 H 8.794849 7.002197 9.678304 8.076353 9.363720 40 H 11.139575 10.224106 12.374193 11.553794 12.569793 41 H 11.209328 9.477711 12.141186 10.556066 11.849052 42 H 9.172709 8.486628 10.285244 9.676538 10.519732 43 H 2.924134 4.318465 4.259327 5.319253 5.300017 44 H 9.621291 8.125449 10.326222 8.943009 10.019270 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314851 3.267287 0.000000 34 H 9.949062 2.606441 1.780764 0.000000 35 H 8.242571 3.058884 4.237513 4.730084 0.000000 36 H 9.976739 2.501385 4.709214 4.529980 1.776824 37 H 9.043395 2.479273 4.850790 4.872646 1.774744 38 H 8.676845 4.031684 2.579979 3.457965 3.467098 39 H 10.511520 4.295905 4.523060 4.587540 3.519192 40 H 13.926510 4.492673 6.144100 4.649954 6.461717 41 H 12.992843 5.783565 6.598873 6.127111 5.550940 42 H 11.790276 4.886877 3.595787 2.547121 6.814293 43 H 6.634986 5.148144 4.651369 5.356388 5.914032 44 H 10.994443 6.956059 4.761086 5.185180 7.101980 45 H 4.581164 6.839934 5.913881 7.067261 6.678364 46 H 4.599324 5.561076 4.423971 5.957782 3.807837 47 H 2.672071 8.952575 7.694212 9.104381 8.170291 48 H 2.674057 8.040052 6.640278 8.296599 6.069043 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972028 4.807057 0.000000 39 H 3.126643 4.676647 2.427350 0.000000 40 H 4.968838 6.162086 6.053185 4.949699 0.000000 41 H 4.497185 6.266451 4.782464 2.502807 4.297323 42 H 6.391026 7.161946 4.508363 5.347411 4.613593 43 H 6.816734 5.600445 6.645085 8.327416 9.339351 44 H 7.239610 8.323977 3.672051 4.670920 7.088262 45 H 7.989384 6.720064 7.451825 9.301083 11.178756 46 H 5.514462 4.932004 4.326715 5.982562 9.464897 47 H 9.719780 8.518038 8.804428 10.736532 13.278704 48 H 7.830875 7.208544 6.397935 8.050639 11.895026 41 42 43 44 45 41 H 0.000000 42 H 6.216488 0.000000 43 H 10.468839 7.588586 0.000000 44 H 5.794842 4.163030 9.281452 0.000000 45 H 11.648710 9.217482 2.264312 10.098756 0.000000 46 H 8.457018 7.930445 4.785618 7.373302 4.294283 47 H 13.193135 11.100772 4.711444 11.255816 2.455789 48 H 10.499111 10.081481 6.340755 8.908973 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757869 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983456815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3532 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1637 1443. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000226 -0.000001341 -0.000000811 2 9 0.000000206 -0.000001190 -0.000000161 3 9 0.000000019 0.000000366 -0.000000132 4 8 -0.000000032 0.000000618 0.000000295 5 7 -0.000000182 -0.000000411 0.000001354 6 7 0.000000053 -0.000000033 -0.000000573 7 7 -0.000000055 0.000000152 0.000001595 8 7 -0.000000173 -0.000000770 0.000002497 9 7 -0.000000145 0.000001380 0.000000062 10 6 -0.000000076 -0.000000007 -0.000000027 11 6 0.000000069 -0.000000222 -0.000000804 12 6 0.000000065 -0.000000742 0.000000594 13 6 0.000000016 0.000000069 0.000000048 14 6 0.000000077 0.000000493 -0.000001250 15 6 0.000000206 -0.000000472 -0.000000829 16 6 0.000000036 -0.000000435 -0.000000471 17 6 -0.000000085 0.000000748 0.000000137 18 6 0.000000163 -0.000000406 -0.000000716 19 6 0.000000006 -0.000000427 -0.000000292 20 6 -0.000000076 0.000000868 0.000000082 21 6 -0.000000206 -0.000000851 0.000001650 22 6 0.000000144 -0.000001184 -0.000000830 23 6 -0.000000040 0.000000236 0.000000040 24 6 0.000000046 -0.000000040 -0.000000522 25 6 -0.000000217 0.000000002 0.000002119 26 6 0.000000065 -0.000000377 -0.000000598 27 6 -0.000000012 0.000000664 -0.000000242 28 6 0.000000084 0.000000022 -0.000000549 29 6 -0.000000055 0.000001024 -0.000000063 30 6 -0.000000030 0.000000701 -0.000000214 31 6 -0.000000252 0.000001041 0.000000020 32 1 0.000000166 -0.000000646 -0.000000936 33 1 0.000000012 -0.000000656 0.000000615 34 1 0.000000094 -0.000001138 0.000000390 35 1 0.000000009 0.000000893 -0.000001077 36 1 0.000000082 0.000000633 -0.000001292 37 1 0.000000165 0.000000303 -0.000001826 38 1 -0.000000182 0.000000659 0.000000766 39 1 -0.000000177 0.000001215 0.000000239 40 1 0.000000158 -0.000000869 -0.000000368 41 1 -0.000000174 0.000001393 0.000000172 42 1 0.000000046 -0.000001435 0.000001407 43 1 0.000000287 -0.000001581 -0.000000828 44 1 -0.000000333 0.000000479 0.000002638 45 1 0.000000186 -0.000000942 -0.000000737 46 1 -0.000000065 0.000000927 -0.000000172 47 1 0.000000069 -0.000000294 -0.000000499 48 1 -0.000000188 0.000001581 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002638 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000039 Search for a local minimum. Step number 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= 2.09D-11 DEPred=-1.08D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.71118151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 -0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94493 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 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2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 0.00000 0.00000 -0.00001 -0.00001 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00001 -0.00001 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00001 -0.00001 1.40694 D8 3.10188 -0.00000 0.00000 -0.00001 -0.00001 3.10187 D9 0.00170 -0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99421 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.874209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721213 2.571828 2 9 0 -3.563311 -1.081517 1.750249 3 9 0 -7.003134 -1.086629 -1.416488 4 8 0 -0.861106 0.263041 -1.266402 5 7 0 -2.108815 2.032590 0.713293 6 7 0 1.543387 -1.030772 0.240099 7 7 0 -1.804701 2.730451 -0.400496 8 7 0 -3.488021 3.731844 0.714525 9 7 0 8.626464 0.976542 -1.667308 10 6 0 -1.548773 -0.219145 -0.143074 11 6 0 -0.888383 -1.573926 0.260459 12 6 0 -1.411889 0.799748 1.011160 13 6 0 -3.027569 -0.455747 -0.472383 14 6 0 -0.801910 -2.522841 -0.936002 15 6 0 0.473213 -1.397024 0.874665 16 6 0 -3.961895 -0.872445 0.475497 17 6 0 -3.506015 -0.265218 -1.770081 18 6 0 2.642923 -0.977229 1.065332 19 6 0 -5.298923 -1.091102 0.190648 20 6 0 -4.839345 -0.472334 -2.107401 21 6 0 -3.115149 2.640383 1.360371 22 6 0 2.394476 -1.319034 2.371418 23 6 0 -5.715832 -0.882096 -1.115305 24 6 0 3.936054 -0.568144 0.499408 25 6 0 -2.661487 3.737623 -0.355447 26 6 0 5.118848 -0.609029 1.251262 27 6 0 3.995123 -0.122755 -0.828469 28 6 0 6.325101 -0.212464 0.699461 29 6 0 5.197004 0.275434 -1.390869 30 6 0 6.371551 0.234014 -0.628616 31 6 0 7.614842 0.643432 -1.202037 32 1 0 -1.536534 -2.017180 1.023376 33 1 0 -0.351234 1.024867 1.150476 34 1 0 -1.821712 0.405571 1.941228 35 1 0 -0.139617 -2.106734 -1.696436 36 1 0 -1.790428 -2.680073 -1.375172 37 1 0 -0.406701 -3.491384 -0.618881 38 1 0 -1.041930 1.220517 -1.327615 39 1 0 -2.795729 0.047149 -2.527373 40 1 0 -5.987949 -1.412759 0.962314 41 1 0 -5.199559 -0.321577 -3.118710 42 1 0 -3.531576 2.262143 2.283754 43 1 0 3.077079 -1.351359 3.208474 44 1 0 -2.680805 4.500113 -1.121903 45 1 0 5.103975 -0.961121 2.277620 46 1 0 3.079677 -0.093630 -1.408916 47 1 0 7.235633 -0.248661 1.288010 48 1 0 5.233744 0.620495 -2.418766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608788 4.267309 6.290361 0.000000 5 N 5.067087 3.590055 6.182220 2.933816 0.000000 6 N 2.560281 5.325550 8.705769 3.118507 4.790270 7 N 5.927936 4.716939 6.528863 2.779978 1.349082 8 N 7.147237 4.924108 6.333634 4.780936 2.188533 9 N 9.349040 12.825986 15.767179 9.522804 11.046661 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359228 2.388828 3.834250 12 C 3.665032 2.951952 6.380745 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905470 14 C 3.915710 4.113234 6.383474 2.806031 5.017981 15 C 1.748712 4.142428 7.825694 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453937 17 C 6.246779 3.614188 3.609651 2.743774 3.660497 18 C 2.536637 6.244784 9.960814 4.387878 5.635775 19 C 6.524280 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132123 4.656903 21 C 5.947508 3.769004 6.059537 4.199095 1.341949 22 C 1.711967 5.994788 10.134955 5.131813 5.853409 23 C 7.483952 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620277 11.117792 5.178967 6.584072 25 C 7.067898 5.335855 6.576405 4.017951 2.086813 26 C 4.704571 8.709312 12.421249 6.546678 7.714057 27 C 4.969550 8.043564 11.056060 4.891174 6.654367 28 C 6.078418 9.981989 13.523433 7.465407 8.727623 29 C 6.287439 9.404842 12.275962 6.059401 7.803211 30 C 6.763994 10.300053 13.462802 7.260781 8.772241 31 C 8.189154 11.689420 14.721559 8.484723 10.007385 32 H 2.771181 2.347687 6.058265 3.301317 4.101743 33 H 3.279866 3.887675 7.436093 2.584888 2.072613 34 H 3.390607 2.298058 6.352012 3.351413 2.058505 35 H 4.375488 4.965117 6.944555 2.514222 5.178662 36 H 4.786868 3.932779 5.450970 3.088266 5.164518 37 H 3.825554 4.624329 7.066254 3.836857 5.931793 38 H 5.200359 4.596734 6.392712 0.976322 2.441928 39 H 6.453546 4.490114 4.496863 2.319358 3.862091 40 H 6.927125 2.570882 2.606848 5.836095 5.194239 41 H 8.345636 5.192454 2.595331 4.753419 5.457018 42 H 5.849625 3.386103 6.079291 4.871491 2.131499 43 H 2.447901 6.803971 11.093739 6.175768 6.676118 44 H 8.004235 6.338980 7.069724 4.613563 3.127904 45 H 4.436945 8.684150 12.658763 7.045627 7.964532 46 H 4.894650 7.421963 10.131593 3.959457 5.995418 47 H 6.780631 10.840872 14.517541 8.505530 9.636033 48 H 7.110598 9.882595 12.395967 6.213124 8.106601 6 7 8 9 10 6 N 0.000000 7 N 5.076106 0.000000 8 N 6.944254 2.253803 0.000000 9 N 7.605097 10.653179 12.650122 0.000000 10 C 3.219784 2.971849 4.484025 10.358012 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560758 2.423776 3.604928 10.391054 1.545683 13 C 4.661751 3.413566 4.376835 11.802363 1.533382 14 C 3.018262 5.374890 7.004322 10.083389 2.548246 15 C 1.296953 4.883746 6.482462 8.864026 2.551787 16 C 5.512587 4.289722 4.634778 12.902603 2.575381 17 C 5.488475 3.707326 4.706389 12.196294 2.545598 18 C 1.375811 5.973014 7.738664 6.862019 4.427782 19 C 6.842754 5.211844 5.178284 14.200126 3.864622 20 C 6.823626 4.730795 5.240654 13.550680 3.840644 21 C 6.036086 2.196825 1.321908 12.239309 3.590373 22 C 2.313000 6.458709 7.928458 7.772944 4.804335 23 C 7.386169 5.372002 5.440576 14.472758 4.330026 24 C 2.450739 6.681828 8.582137 5.392649 5.533345 25 C 6.385392 1.323068 1.352047 11.694546 4.115732 26 C 3.739551 7.862313 9.654505 4.830679 6.823002 27 C 2.824418 6.477800 8.557816 4.833367 5.586934 28 C 4.872929 8.715752 10.576161 3.508789 7.918826 29 C 4.208937 7.485441 9.581708 3.511292 6.878016 30 C 5.066115 8.551919 10.547512 2.591305 7.948121 31 C 6.461059 9.681213 11.682682 1.162248 9.264841 32 H 3.327527 4.963802 6.079061 10.931088 2.143289 33 H 2.940073 2.725270 4.166199 9.409639 2.157530 34 H 4.034949 3.299853 3.917331 11.068511 2.192962 35 H 2.782151 5.277341 7.149374 9.292558 2.821639 36 H 4.055072 5.497633 6.954232 11.043904 2.762721 37 H 3.255042 6.380700 7.965396 10.132109 3.498323 38 H 3.769601 1.929060 4.057150 9.677436 1.932008 39 H 5.258207 3.564527 4.956425 11.492170 2.703830 40 H 7.575522 6.043427 5.725206 15.040105 4.727884 41 H 7.566497 5.313062 5.835518 13.962471 4.710959 42 H 6.385535 3.225927 2.150441 12.848409 3.997223 43 H 3.356522 7.315574 8.669446 7.745195 5.823512 44 H 7.091512 2.102306 2.148093 11.856111 4.950859 45 H 4.102942 8.278273 9.914111 5.632488 7.118240 46 H 2.440835 5.731448 7.891636 5.654987 4.800069 47 H 5.840504 9.667151 11.452951 3.488472 8.900262 48 H 4.838902 7.620041 9.775847 3.493138 7.203214 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899117 3.072683 0.000000 15 C 1.504156 2.897939 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834272 4.483827 17 C 3.561995 3.640717 1.396149 3.620046 4.910185 18 C 3.670694 4.427424 5.898389 4.273305 2.218158 19 C 4.437438 4.399725 2.449967 4.852045 5.820568 20 C 4.736070 4.805316 2.440510 4.677353 6.162064 21 C 4.891696 2.531991 3.598982 6.106004 5.423366 22 C 3.911301 4.563765 6.183125 4.754478 2.436720 23 C 5.067112 5.086686 2.796763 5.183708 6.521458 24 C 4.933953 5.543782 7.032002 5.322551 3.580381 25 C 5.633453 3.472783 4.210943 6.556561 6.140368 26 C 6.164377 6.685270 8.328178 6.595618 4.727017 27 C 5.209634 5.785415 7.039593 5.365025 4.114398 28 C 7.353955 7.809146 9.428936 7.668564 5.973147 29 C 6.571070 7.051392 8.307938 6.635075 5.499451 30 C 7.534305 7.974388 9.425690 7.691117 6.301629 31 C 8.908446 9.295405 10.723875 8.996542 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140378 2.573197 34 H 2.759437 1.090117 2.832222 4.230136 3.107022 35 H 2.161937 4.171018 3.544619 1.090888 2.736751 36 H 2.170837 4.236393 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217836 2.404950 2.735697 3.771432 3.741285 39 H 3.746714 3.873324 2.128295 3.621136 4.934114 40 H 5.150160 5.083099 3.426088 5.633018 6.461776 41 H 5.619021 5.714861 3.426162 5.380436 7.020254 42 H 5.078938 2.872484 3.903491 6.380751 5.604763 43 H 4.946233 5.441166 7.184536 5.796173 3.496981 44 H 6.482102 4.455649 5.010256 7.272324 6.979279 45 H 6.352387 6.867392 8.598833 6.902595 4.858215 46 H 4.552317 5.179678 6.189239 4.603416 3.702328 47 H 8.295290 8.715243 10.415142 8.644086 6.871676 48 H 7.033787 7.480706 8.555465 6.964787 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631931 6.808522 0.000000 19 C 1.384411 2.782277 7.990679 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720207 4.288942 6.806581 4.478962 4.968631 22 C 6.648113 7.285488 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903845 7.786317 1.469629 9.254924 9.154903 25 C 4.861507 4.328643 7.237763 5.529094 5.053330 26 C 9.117626 9.145217 2.510049 10.482712 10.510229 27 C 8.097931 7.561349 2.478921 9.399765 8.933403 28 C 10.310579 10.136679 3.778514 11.668283 11.514810 29 C 9.417345 8.728038 3.758380 10.702014 10.089642 30 C 10.451001 9.955827 4.270742 11.774001 11.330045 31 C 11.795458 11.172366 5.699779 13.103950 12.536801 32 H 2.737329 3.840785 4.307101 3.963159 4.805921 33 H 4.134279 4.488498 3.602862 5.466097 5.744433 34 H 2.891726 4.130454 4.755239 4.170798 5.125253 35 H 4.566242 3.837869 4.079911 5.586683 4.992754 36 H 3.377538 2.988430 5.339507 4.157663 3.834862 37 H 4.549276 4.619433 4.296249 5.509131 5.565850 38 H 4.019688 2.911168 4.912680 5.076484 4.230149 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152632 3.865596 8.642468 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644257 4.777215 7.078313 4.329995 5.335716 43 H 7.566088 8.324833 2.218450 8.906875 9.576063 44 H 5.749544 4.879497 7.945272 6.311816 5.509603 45 H 9.243674 9.539397 2.743479 10.610968 10.878278 46 H 7.330846 6.597820 2.663345 8.588044 7.958782 47 H 11.244284 11.168492 4.655468 12.610671 12.545275 48 H 9.755275 8.808442 4.626447 10.985248 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029949 8.838849 0.000000 24 C 7.794572 2.538646 9.791056 0.000000 25 C 2.086570 7.652995 5.590010 7.924516 0.000000 26 C 8.852643 3.030026 11.093489 1.402127 9.055855 27 C 7.936114 3.772589 9.744820 1.401826 7.709522 28 C 9.884020 4.412455 12.195322 2.423650 9.872932 29 C 9.069410 4.954927 10.977514 2.423792 8.649552 30 C 9.987199 5.218169 12.148556 2.801346 9.692558 31 C 11.210996 6.623675 13.417959 4.230403 10.765392 32 H 4.929349 4.213960 4.830001 5.685373 6.023656 33 H 3.208297 3.810970 6.127739 4.619785 3.868348 34 H 2.646650 4.575540 5.115140 6.014884 4.133099 35 H 6.382239 4.856906 5.738608 4.878533 6.504967 36 H 6.127424 5.779513 4.325396 6.384895 6.556325 37 H 6.989398 4.637626 5.936472 5.353076 7.577071 38 H 3.679609 5.651641 5.129466 5.596217 3.147046 39 H 4.684169 7.266556 3.374083 7.406544 4.284260 40 H 4.983913 8.500554 2.161516 9.970632 6.271226 41 H 5.760220 9.423682 2.143443 9.829089 5.527615 42 H 1.081255 6.924638 5.119650 8.182904 3.146343 43 H 7.595603 1.080581 9.809718 2.947932 8.457566 44 H 3.131922 8.474918 6.178965 8.491095 1.081304 45 H 9.020320 2.734646 11.339595 2.163449 9.450590 46 H 7.315712 4.032622 8.835659 2.144818 6.982067 47 H 10.746651 5.075064 13.187783 3.407519 10.795574 48 H 9.384339 5.896530 11.128791 3.407726 8.735470 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133302 8.072622 7.511671 8.386582 33 H 5.709779 4.911627 6.804988 6.148417 6.999032 34 H 7.048180 6.464202 8.264050 7.770597 8.588544 35 H 6.211562 4.667506 7.149907 5.852147 7.001047 36 H 7.676293 6.349122 8.732411 7.586795 8.698686 37 H 6.506696 5.546858 7.603059 6.796057 7.734558 38 H 6.924813 5.236929 7.774035 6.310427 7.511424 39 H 8.794838 7.002200 9.678295 8.076356 9.363718 40 H 11.139588 10.224125 12.374208 11.553815 12.569812 41 H 11.209318 9.477705 12.141175 10.556059 11.849043 42 H 9.172759 8.486746 10.285317 9.676672 10.519844 43 H 2.924133 4.318469 4.259328 5.319257 5.300020 44 H 9.621322 8.125578 10.326282 8.943161 10.019385 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314937 3.267283 0.000000 34 H 9.949132 2.606435 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730087 0.000000 36 H 9.976710 2.501384 4.709220 4.529976 1.776824 37 H 9.043335 2.479275 4.850796 4.872645 1.774743 38 H 8.676894 4.031684 2.579976 3.457966 3.467102 39 H 10.511520 4.295911 4.523059 4.587546 3.519176 40 H 13.926531 4.492678 6.144101 4.649960 6.461698 41 H 12.992834 5.783571 6.598872 6.127117 5.550915 42 H 11.790402 4.886855 3.595795 2.547120 6.814278 43 H 6.634990 5.148145 4.651359 5.356386 5.914040 44 H 10.994578 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913874 7.067259 6.678384 46 H 4.599323 5.561070 4.424102 5.957876 3.807770 47 H 2.672071 8.952576 7.694241 9.104406 8.170292 48 H 2.674057 8.040045 6.640405 8.296697 6.068982 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972041 4.807060 0.000000 39 H 3.126650 4.676646 2.427348 0.000000 40 H 4.968814 6.162077 6.053183 4.949699 0.000000 41 H 4.497177 6.266443 4.782463 2.502806 4.297324 42 H 6.390996 7.161927 4.508359 5.347393 4.613554 43 H 6.816738 5.600453 6.645065 8.327404 9.339366 44 H 7.239612 8.323978 3.672054 4.670914 7.088245 45 H 7.989397 6.720082 7.451806 9.301069 11.178765 46 H 5.514413 4.931908 4.326805 5.982571 9.464919 47 H 9.719777 8.518025 8.804433 10.736521 13.278718 48 H 7.830825 7.208449 6.398024 8.050649 11.895050 41 42 43 44 45 41 H 0.000000 42 H 6.216461 0.000000 43 H 10.468832 7.588599 0.000000 44 H 5.794830 4.163030 9.281440 0.000000 45 H 11.648700 9.217495 2.264306 10.098744 0.000000 46 H 8.457015 7.930583 4.785623 7.373466 4.294283 47 H 13.193123 11.100831 4.711443 11.255856 2.455788 48 H 10.499106 10.081643 6.340760 8.909173 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757882 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6975471909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2835 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 -0.000001438 -0.000001125 2 9 0.000000130 -0.000001124 -0.000000491 3 9 -0.000000025 0.000000357 -0.000000087 4 8 -0.000000162 0.000000594 0.000000101 5 7 -0.000000156 -0.000000791 0.000001387 6 7 0.000000245 -0.000000011 -0.000000660 7 7 -0.000000103 0.000000090 0.000001519 8 7 -0.000000109 -0.000000484 0.000002084 9 7 -0.000000072 0.000001439 0.000000026 10 6 0.000000104 -0.000000097 0.000000139 11 6 -0.000000018 -0.000000028 -0.000000646 12 6 -0.000000053 -0.000000500 0.000000530 13 6 -0.000000041 0.000000115 -0.000000182 14 6 0.000000164 0.000000320 -0.000001352 15 6 0.000000099 -0.000000562 -0.000000514 16 6 -0.000000073 -0.000000615 0.000000148 17 6 -0.000000070 0.000000748 0.000000128 18 6 -0.000000126 -0.000000527 -0.000000712 19 6 0.000000314 -0.000000384 -0.000000047 20 6 -0.000000219 0.000000836 0.000000118 21 6 0.000000158 -0.000000959 0.000001711 22 6 0.000000363 -0.000001109 -0.000000699 23 6 -0.000000025 0.000000338 -0.000000382 24 6 0.000000124 -0.000000046 -0.000000445 25 6 -0.000000511 0.000000204 0.000002424 26 6 0.000000209 -0.000000439 -0.000000541 27 6 -0.000000092 0.000000744 -0.000000369 28 6 0.000000034 -0.000000081 -0.000000284 29 6 -0.000000080 0.000001044 -0.000000090 30 6 0.000000030 0.000000752 -0.000000331 31 6 -0.000000304 0.000001014 0.000000059 32 1 0.000000181 -0.000000628 -0.000000995 33 1 -0.000000021 -0.000000616 0.000000662 34 1 0.000000072 -0.000001233 0.000000357 35 1 0.000000024 0.000000937 -0.000001079 36 1 0.000000058 0.000000659 -0.000001282 37 1 0.000000129 0.000000349 -0.000001793 38 1 -0.000000104 0.000000678 0.000000811 39 1 -0.000000113 0.000001197 0.000000253 40 1 0.000000093 -0.000000884 -0.000000374 41 1 -0.000000180 0.000001390 0.000000181 42 1 -0.000000037 -0.000001430 0.000001508 43 1 0.000000273 -0.000001525 -0.000000873 44 1 -0.000000275 0.000000384 0.000002641 45 1 0.000000161 -0.000000947 -0.000000809 46 1 -0.000000071 0.000000931 -0.000000163 47 1 0.000000084 -0.000000286 -0.000000528 48 1 -0.000000201 0.000001624 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002641 RMS 0.000000734 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 0.000000052 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= 2.77D-11 DEPred=-1.87D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.53375645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 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 0.000359 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.941227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721307 2.571809 2 9 0 -3.563294 -1.081492 1.750269 3 9 0 -7.003165 -1.086588 -1.416416 4 8 0 -0.861113 0.262976 -1.266444 5 7 0 -2.108757 2.032584 0.713239 6 7 0 1.543371 -1.030794 0.240098 7 7 0 -1.804648 2.730414 -0.400572 8 7 0 -3.487900 3.731890 0.714477 9 7 0 8.626415 0.976702 -1.667244 10 6 0 -1.548770 -0.219179 -0.143096 11 6 0 -0.888397 -1.573962 0.260453 12 6 0 -1.411856 0.799732 1.011119 13 6 0 -3.027575 -0.455762 -0.472381 14 6 0 -0.801935 -2.522892 -0.935999 15 6 0 0.473201 -1.397072 0.874657 16 6 0 -3.961895 -0.872431 0.475520 17 6 0 -3.506037 -0.265244 -1.770074 18 6 0 2.642908 -0.977265 1.065330 19 6 0 -5.298930 -1.091069 0.190694 20 6 0 -4.839376 -0.472341 -2.107371 21 6 0 -3.115048 2.640428 1.360334 22 6 0 2.394468 -1.319110 2.371406 23 6 0 -5.715856 -0.882073 -1.115257 24 6 0 3.936034 -0.568145 0.499416 25 6 0 -2.661397 3.737617 -0.355519 26 6 0 5.118835 -0.609077 1.251256 27 6 0 3.995087 -0.122673 -0.828433 28 6 0 6.325082 -0.212471 0.699469 29 6 0 5.196962 0.275557 -1.390819 30 6 0 6.371516 0.234094 -0.628579 31 6 0 7.614799 0.643555 -1.201985 32 1 0 -1.536553 -2.017200 1.023374 33 1 0 -0.351194 1.024830 1.150423 34 1 0 -1.821679 0.405577 1.941196 35 1 0 -0.139631 -2.106804 -1.696433 36 1 0 -1.790454 -2.680110 -1.375171 37 1 0 -0.406745 -3.491438 -0.618864 38 1 0 -1.041918 1.220455 -1.327667 39 1 0 -2.795756 0.047100 -2.527380 40 1 0 -5.987952 -1.412703 0.962373 41 1 0 -5.199603 -0.321592 -3.118677 42 1 0 -3.531463 2.262223 2.283737 43 1 0 3.077074 -1.351447 3.208461 44 1 0 -2.680708 4.500092 -1.121991 45 1 0 5.103973 -0.961238 2.277590 46 1 0 3.079636 -0.093513 -1.408869 47 1 0 7.235620 -0.248703 1.288006 48 1 0 5.233690 0.620685 -2.418694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429943 0.000000 3 F 8.735249 4.675535 0.000000 4 O 4.608821 4.267310 6.290360 0.000000 5 N 5.067130 3.590067 6.182225 2.933815 0.000000 6 N 2.560281 5.325525 8.705770 3.118501 4.790218 7 N 5.927982 4.716946 6.528861 2.779971 1.349082 8 N 7.147277 4.924145 6.333682 4.780944 2.188533 9 N 9.349037 12.825934 15.767177 9.522774 11.046516 10 C 3.857091 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101153 6.359230 2.388828 3.834250 12 C 3.665073 2.951954 6.380742 2.403896 1.447180 13 C 5.008231 2.370380 4.134545 2.416750 2.905476 14 C 3.915689 4.113243 6.383496 2.806022 5.017981 15 C 1.748711 4.142413 7.825693 3.020011 4.295941 16 C 5.219829 1.351877 3.588121 3.733422 3.453946 17 C 6.246789 3.614188 3.609651 2.743772 3.660499 18 C 2.536636 6.244754 9.960811 4.387884 5.635733 19 C 6.524272 2.333408 2.342486 4.863220 4.495272 20 C 7.390013 4.108629 2.353020 4.132122 4.656906 21 C 5.947545 3.769040 6.059575 4.199103 1.341949 22 C 1.711967 5.994765 10.134949 5.131837 5.853410 23 C 7.483949 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620241 11.117790 5.178961 6.583996 25 C 7.067942 5.335877 6.576429 4.017952 2.086814 26 C 4.704570 8.709280 12.421247 6.546684 7.714008 27 C 4.969549 8.043517 11.056058 4.891141 6.654232 28 C 6.078416 9.981951 13.523432 7.465403 8.727548 29 C 6.287438 9.404792 12.275960 6.059364 7.803059 30 C 6.763992 10.300007 13.462800 7.260759 8.772119 31 C 8.189152 11.689369 14.721557 8.484696 10.007249 32 H 2.771176 2.347681 6.058256 3.301316 4.101751 33 H 3.279913 3.887672 7.436092 2.584895 2.072613 34 H 3.390644 2.298053 6.352000 3.351414 2.058506 35 H 4.375466 4.965127 6.944591 2.514217 5.178660 36 H 4.786852 3.932800 5.450998 3.088244 5.164519 37 H 3.825518 4.624330 7.066269 3.836853 5.931793 38 H 5.200397 4.596737 6.392714 0.976322 2.441925 39 H 6.453561 4.490113 4.496863 2.319356 3.862089 40 H 6.927112 2.570884 2.606847 5.836095 5.194249 41 H 8.345642 5.192454 2.595332 4.753418 5.457019 42 H 5.849658 3.386154 6.079341 4.871503 2.131499 43 H 2.447903 6.803947 11.093731 6.175795 6.676125 44 H 8.004280 6.338999 7.069746 4.613560 3.127905 45 H 4.436944 8.684126 12.658759 7.045645 7.964523 46 H 4.894649 7.421912 10.131591 3.959403 5.995253 47 H 6.780631 10.840838 14.517539 8.505534 9.635974 48 H 7.110596 9.882540 12.395966 6.213072 8.106417 6 7 8 9 10 6 N 0.000000 7 N 5.076058 0.000000 8 N 6.944197 2.253803 0.000000 9 N 7.605097 10.653029 12.649913 0.000000 10 C 3.219766 2.971845 4.484038 10.357971 0.000000 11 C 2.491775 4.450182 5.925843 10.037607 1.560251 12 C 3.560711 2.423776 3.604929 10.390949 1.545683 13 C 4.661741 3.413565 4.376867 11.802336 1.533383 14 C 3.018281 5.374880 7.004340 10.083435 2.548245 15 C 1.296954 4.883742 6.482456 8.864026 2.551788 16 C 5.512572 4.289725 4.634819 12.902569 2.575382 17 C 5.488477 3.707321 4.706421 12.196287 2.545599 18 C 1.375811 5.972981 7.738608 6.862019 4.427771 19 C 6.842745 5.211846 5.178331 14.200100 3.864622 20 C 6.823631 4.730790 5.240694 13.550682 3.840645 21 C 6.036030 2.196824 1.321908 12.239124 3.590387 22 C 2.313000 6.458721 7.928447 7.772941 4.804342 23 C 7.386168 5.372000 5.440622 14.472749 4.330026 24 C 2.450739 6.681758 8.582036 5.392648 5.533324 25 C 6.385340 1.323068 1.352047 11.694357 4.115737 26 C 3.739550 7.862274 9.654430 4.830679 6.822991 27 C 2.824421 6.477661 8.557647 4.833366 5.586892 28 C 4.872928 8.715684 10.576049 3.508789 7.918807 29 C 4.208939 7.485282 9.581510 3.511291 6.877971 30 C 5.066115 8.551798 10.547344 2.591305 7.948087 31 C 6.461059 9.681075 11.682490 1.162248 9.264802 32 H 3.327530 4.963803 6.079080 10.931093 2.143288 33 H 2.940010 2.725276 4.166191 9.409519 2.157530 34 H 4.034905 3.299853 3.917332 11.068410 2.192960 35 H 2.782166 5.277330 7.149388 9.292601 2.821641 36 H 4.055086 5.497619 6.954257 11.043946 2.762716 37 H 3.255079 6.380691 7.965412 10.132195 3.498322 38 H 3.769579 1.929051 4.057153 9.677365 1.932007 39 H 5.258214 3.564517 4.956448 11.492171 2.703829 40 H 7.575510 6.043432 5.725255 15.040075 4.727885 41 H 7.566507 5.313055 5.835556 13.962486 4.710960 42 H 6.385480 3.225927 2.150441 12.848222 3.997242 43 H 3.356523 7.315593 8.669438 7.745189 5.823521 44 H 7.091461 2.102305 2.148093 11.855911 4.950861 45 H 4.102938 8.278277 9.914083 5.632489 7.118242 46 H 2.440839 5.731270 7.891441 5.654987 4.800012 47 H 5.840503 9.667102 11.452857 3.488471 8.900249 48 H 4.838906 7.619841 9.775607 3.493137 7.203158 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072693 0.000000 15 C 1.504156 2.897931 3.867300 2.484335 0.000000 16 C 3.159871 3.096077 1.394662 3.834286 4.483819 17 C 3.561997 3.640715 1.396149 3.620059 4.910191 18 C 3.670694 4.427388 5.898381 4.273315 2.218158 19 C 4.437438 4.399724 2.449967 4.852063 5.820562 20 C 4.736074 4.805314 2.440510 4.677372 6.162069 21 C 4.891707 2.531991 3.599012 6.106023 5.423359 22 C 3.911302 4.563767 6.183126 4.754473 2.436720 23 C 5.067114 5.086684 2.796763 5.183728 6.521457 24 C 4.933954 5.543721 7.031989 5.322574 3.580382 25 C 5.633456 3.472784 4.210959 6.556564 6.140364 26 C 6.164376 6.685232 8.328171 6.595627 4.727016 27 C 5.209638 5.785310 7.039567 5.365077 4.114400 28 C 7.353956 7.809089 9.428924 7.668583 5.973146 29 C 6.571074 7.051279 8.307910 6.635130 5.499453 30 C 7.534307 7.974298 9.425668 7.691156 6.301630 31 C 8.908448 9.295306 10.723849 8.996585 7.712264 32 H 1.094813 2.819717 2.626503 2.152796 2.108504 33 H 2.798991 1.093196 3.462464 4.140369 2.573185 34 H 2.759436 1.090117 2.832215 4.230137 3.107012 35 H 2.161937 4.171012 3.544639 1.090888 2.736748 36 H 2.170837 4.236391 2.700597 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771425 3.741292 39 H 3.746715 3.873321 2.128294 3.621144 4.934123 40 H 5.150160 5.083099 3.426089 5.633037 6.461767 41 H 5.619025 5.714859 3.426162 5.380454 7.020262 42 H 5.078956 2.872485 3.903528 6.380780 5.604755 43 H 4.946233 5.441173 7.184538 5.796166 3.496981 44 H 6.482103 4.455649 5.010269 7.272323 6.979275 45 H 6.352383 6.867385 8.598832 6.902584 4.858211 46 H 4.552324 5.179549 6.189205 4.603486 3.702332 47 H 8.295289 8.715200 10.415133 8.644097 6.871675 48 H 7.033794 7.480572 8.555430 6.964857 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631914 6.808526 0.000000 19 C 1.384410 2.782277 7.990665 0.000000 20 C 2.757059 1.390845 8.142823 2.423865 0.000000 21 C 3.720245 4.288970 6.806526 4.479003 4.968664 22 C 6.648102 7.285497 1.372740 7.999743 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903824 7.786318 1.469629 9.254907 9.154907 25 C 4.861529 4.328658 7.237719 5.529118 5.053348 26 C 9.117608 9.145222 2.510049 10.482697 10.510235 27 C 8.097901 7.561342 2.478922 9.399743 8.933403 28 C 10.310557 10.136682 3.778513 11.668266 11.514816 29 C 9.417312 8.728030 3.758380 10.701991 10.089642 30 C 10.450972 9.955823 4.270741 11.773979 11.330047 31 C 11.795426 11.172361 5.699778 13.103926 12.536803 32 H 2.737320 3.840778 4.307102 3.963150 4.805913 33 H 4.134277 4.488500 3.602815 5.466095 5.744434 34 H 2.891718 4.130446 4.755201 4.170788 5.125244 35 H 4.566263 3.837898 4.079916 5.586710 4.992789 36 H 3.377561 2.988437 5.339515 4.157691 3.834878 37 H 4.549282 4.619440 4.296273 5.509140 5.565862 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598179 3.866424 2.150025 40 H 2.152632 3.865596 8.642450 1.083369 3.409815 41 H 3.841041 2.165656 8.912957 3.399102 1.084079 42 H 3.644308 4.777250 7.078253 4.330050 5.335758 43 H 7.566076 8.324842 2.218450 8.906860 9.576068 44 H 5.749563 4.879508 7.945231 6.311838 5.509619 45 H 9.243662 9.539406 2.743478 10.610955 10.878285 46 H 7.330811 6.597807 2.663345 8.588020 7.958779 47 H 11.244265 11.168497 4.655468 12.610655 12.545283 48 H 9.755237 8.808429 4.626447 10.985222 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859663 0.000000 23 C 5.029987 8.838845 0.000000 24 C 7.794477 2.538645 9.791051 0.000000 25 C 2.086570 7.652998 5.590032 7.924430 0.000000 26 C 8.852571 3.030026 11.093486 1.402127 9.055798 27 C 7.935959 3.772587 9.744812 1.401826 7.709362 28 C 9.883917 4.412453 12.195317 2.423649 9.872841 29 C 9.069232 4.954924 10.977506 2.423791 8.649365 30 C 9.987047 5.218166 12.148549 2.801345 9.692407 31 C 11.210825 6.623672 13.417951 4.230402 10.765218 32 H 4.929370 4.213959 4.829992 5.685376 6.023666 33 H 3.208287 3.810973 6.127738 4.619708 3.868348 34 H 2.646651 4.575536 5.115130 6.014825 4.133100 35 H 6.382252 4.856896 5.738642 4.878552 6.504969 36 H 6.127452 5.779510 4.325422 6.384914 6.556329 37 H 6.989414 4.637621 5.936484 5.353122 7.577074 38 H 3.679612 5.651662 5.129468 5.596188 3.147045 39 H 4.684189 7.266572 3.374083 7.406552 4.284268 40 H 4.983956 8.500535 2.161516 9.970611 6.271252 41 H 5.760249 9.423692 2.143443 9.829101 5.527632 42 H 1.081255 6.924615 5.119700 8.182804 3.146343 43 H 7.595591 1.080581 9.809712 2.947931 8.457575 44 H 3.131922 8.474924 6.178986 8.491010 1.081304 45 H 9.020291 2.734646 11.339593 2.163448 9.450580 46 H 7.315534 4.032620 8.835650 2.144818 6.981874 47 H 10.746563 5.075064 13.187780 3.407519 10.795502 48 H 9.384127 5.896528 11.128782 3.407726 8.735237 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133308 8.072624 7.511677 8.386587 33 H 5.709732 4.911497 6.804920 6.148282 6.998925 34 H 7.048140 6.464106 8.263993 7.770493 8.588457 35 H 6.211564 4.667558 7.149920 5.852203 7.001083 36 H 7.676299 6.349165 8.732427 7.586843 8.698720 37 H 6.506719 5.546948 7.603099 6.796154 7.734631 38 H 6.924804 5.236854 7.774010 6.310344 7.511367 39 H 8.794852 7.002200 9.678306 8.076355 9.363722 40 H 11.139568 10.224100 12.374185 11.553789 12.569786 41 H 11.209332 9.477717 12.141190 10.556071 11.849057 42 H 9.172679 8.486594 10.285207 9.676498 10.519690 43 H 2.924132 4.318465 4.259326 5.319252 5.300015 44 H 9.621267 8.125415 10.326190 8.942966 10.019229 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314821 3.267287 0.000000 34 H 9.949037 2.606442 1.780764 0.000000 35 H 8.242581 3.058884 4.237509 4.730083 0.000000 36 H 9.976749 2.501386 4.709211 4.529980 1.776824 37 H 9.043416 2.479272 4.850787 4.872645 1.774744 38 H 8.676828 4.031684 2.579981 3.457965 3.467097 39 H 10.511522 4.295903 4.523061 4.587538 3.519201 40 H 13.926502 4.492670 6.144099 4.649952 6.461724 41 H 12.992848 5.783563 6.598873 6.127108 5.550952 42 H 11.790229 4.886885 3.595782 2.547122 6.814299 43 H 6.634984 5.148144 4.651369 5.356387 5.914029 44 H 10.994396 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913866 7.067248 6.678366 46 H 4.599323 5.561077 4.423943 5.957761 3.807849 47 H 2.672070 8.952577 7.694190 9.104362 8.170297 48 H 2.674057 8.040054 6.640246 8.296574 6.069056 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972023 4.807056 0.000000 39 H 3.126643 4.676651 2.427349 0.000000 40 H 4.968845 6.162087 6.053186 4.949699 0.000000 41 H 4.497190 6.266456 4.782465 2.502807 4.297323 42 H 6.391039 7.161953 4.508365 5.347419 4.613613 43 H 6.816733 5.600444 6.645090 8.327421 9.339344 44 H 7.239610 8.323977 3.672050 4.670919 7.088270 45 H 7.989387 6.720072 7.451821 9.301086 11.178748 46 H 5.514471 4.932024 4.326697 5.982564 9.464893 47 H 9.719787 8.518053 8.804419 10.736535 13.278696 48 H 7.830886 7.208568 6.397915 8.050641 11.895021 41 42 43 44 45 41 H 0.000000 42 H 6.216499 0.000000 43 H 10.468842 7.588576 0.000000 44 H 5.794844 4.163030 9.281453 0.000000 45 H 11.648713 9.217455 2.264310 10.098739 0.000000 46 H 8.457024 7.930414 4.785618 7.373267 4.294283 47 H 13.193139 11.100734 4.711442 11.255785 2.455789 48 H 10.499117 10.081439 6.340754 8.908924 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757865 0.0627449 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6986540031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000308 -0.000001302 -0.000000744 2 9 0.000000167 -0.000001198 -0.000000191 3 9 -0.000000079 0.000000359 -0.000000180 4 8 -0.000000059 0.000000679 0.000000376 5 7 0.000000023 -0.000000251 0.000001164 6 7 -0.000000144 -0.000000185 -0.000000504 7 7 -0.000000314 0.000000130 0.000001783 8 7 -0.000000233 -0.000000673 0.000002380 9 7 -0.000000267 0.000001325 0.000000131 10 6 -0.000000066 0.000000045 -0.000000057 11 6 0.000000277 -0.000000411 -0.000000848 12 6 0.000000088 -0.000000762 0.000000585 13 6 0.000000032 0.000000036 0.000000138 14 6 -0.000000013 0.000000601 -0.000001187 15 6 0.000000140 -0.000000211 -0.000000986 16 6 0.000000299 -0.000000363 -0.000000448 17 6 -0.000000122 0.000000773 0.000000085 18 6 0.000000358 -0.000000298 -0.000000517 19 6 -0.000000243 -0.000000452 -0.000000431 20 6 0.000000023 0.000000883 0.000000021 21 6 -0.000000285 -0.000000873 0.000001584 22 6 0.000000071 -0.000001204 -0.000000916 23 6 0.000000032 0.000000208 0.000000222 24 6 -0.000000032 -0.000000078 -0.000000538 25 6 0.000000039 -0.000000145 0.000002127 26 6 0.000000017 -0.000000341 -0.000000624 27 6 -0.000000013 0.000000579 -0.000000107 28 6 0.000000046 0.000000044 -0.000000639 29 6 -0.000000093 0.000001053 -0.000000108 30 6 -0.000000128 0.000000639 -0.000000036 31 6 0.000000115 0.000001172 -0.000000182 32 1 0.000000169 -0.000000700 -0.000000902 33 1 0.000000034 -0.000000694 0.000000597 34 1 0.000000094 -0.000001096 0.000000398 35 1 0.000000004 0.000000871 -0.000001088 36 1 0.000000066 0.000000606 -0.000001330 37 1 0.000000193 0.000000245 -0.000001858 38 1 -0.000000193 0.000000639 0.000000737 39 1 -0.000000199 0.000001209 0.000000228 40 1 0.000000177 -0.000000864 -0.000000338 41 1 -0.000000154 0.000001385 0.000000202 42 1 0.000000006 -0.000001493 0.000001527 43 1 0.000000240 -0.000001633 -0.000000873 44 1 -0.000000388 0.000000500 0.000002684 45 1 0.000000208 -0.000000970 -0.000000738 46 1 -0.000000111 0.000000937 -0.000000208 47 1 0.000000082 -0.000000306 -0.000000493 48 1 -0.000000167 0.000001584 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002684 RMS 0.000000734 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 0.000000057 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= 0.00D+00 DEPred=-2.94D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.38641410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48634 0.51366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 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-0.00000 0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13594 -0.00000 -0.00000 0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 0.00000 -0.00000 0.01397 D103 0.00488 -0.00000 -0.00000 0.00000 -0.00000 0.00488 D104 -3.12839 0.00000 -0.00000 0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 -0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 -0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000037 0.000004 NO Predicted change in Energy=-2.451887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721255 2.571820 2 9 0 -3.563304 -1.081505 1.750258 3 9 0 -7.003148 -1.086611 -1.416455 4 8 0 -0.861109 0.263011 -1.266421 5 7 0 -2.108789 2.032588 0.713267 6 7 0 1.543380 -1.030782 0.240099 7 7 0 -1.804676 2.730434 -0.400532 8 7 0 -3.487966 3.731866 0.714500 9 7 0 8.626442 0.976616 -1.667279 10 6 0 -1.548772 -0.219161 -0.143084 11 6 0 -0.888389 -1.573942 0.260457 12 6 0 -1.411874 0.799741 1.011141 13 6 0 -3.027572 -0.455754 -0.472382 14 6 0 -0.801921 -2.522865 -0.935999 15 6 0 0.473208 -1.397045 0.874662 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506025 -0.265231 -1.770078 18 6 0 2.642917 -0.977245 1.065332 19 6 0 -5.298926 -1.091087 0.190670 20 6 0 -4.839359 -0.472338 -2.107388 21 6 0 -3.115103 2.640404 1.360352 22 6 0 2.394473 -1.319068 2.371413 23 6 0 -5.715843 -0.882086 -1.115283 24 6 0 3.936045 -0.568145 0.499412 25 6 0 -2.661445 3.737621 -0.355482 26 6 0 5.118844 -0.609057 1.251258 27 6 0 3.995105 -0.122711 -0.828450 28 6 0 6.325094 -0.212473 0.699463 29 6 0 5.196984 0.275496 -1.390844 30 6 0 6.371535 0.234051 -0.628599 31 6 0 7.614822 0.643489 -1.202014 32 1 0 -1.536542 -2.017189 1.023377 33 1 0 -0.351217 1.024850 1.150452 34 1 0 -1.821698 0.405575 1.941213 35 1 0 -0.139624 -2.106767 -1.696433 36 1 0 -1.790439 -2.680091 -1.375169 37 1 0 -0.406721 -3.491409 -0.618871 38 1 0 -1.041924 1.220488 -1.327639 39 1 0 -2.795741 0.047125 -2.527377 40 1 0 -5.987951 -1.412733 0.962341 41 1 0 -5.199578 -0.321586 -3.118695 42 1 0 -3.531526 2.262181 2.283744 43 1 0 3.077078 -1.351398 3.208469 44 1 0 -2.680759 4.500103 -1.121946 45 1 0 5.103976 -0.961186 2.277602 46 1 0 3.079656 -0.093566 -1.408891 47 1 0 7.235629 -0.248691 1.288004 48 1 0 5.233717 0.620593 -2.418729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067108 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705770 3.118504 4.790246 7 N 5.927957 4.716943 6.528862 2.779975 1.349082 8 N 7.147256 4.924126 6.333656 4.780939 2.188533 9 N 9.349039 12.825962 15.767178 9.522791 11.046595 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665052 2.951953 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383485 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244771 9.960813 4.387881 5.635757 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947526 3.769021 6.059554 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131825 5.853410 23 C 7.483951 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620261 11.117792 5.178964 6.584038 25 C 7.067919 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546682 7.714039 27 C 4.969550 8.043542 11.056058 4.891157 6.654302 28 C 6.078417 9.981973 13.523433 7.465406 8.727592 29 C 6.287438 9.404818 12.275960 6.059383 7.803138 30 C 6.763993 10.300032 13.462801 7.260771 8.772185 31 C 8.189153 11.689397 14.721558 8.484711 10.007323 32 H 2.771178 2.347685 6.058261 3.301317 4.101747 33 H 3.279888 3.887673 7.436093 2.584892 2.072613 34 H 3.390625 2.298056 6.352006 3.351413 2.058505 35 H 4.375478 4.965121 6.944571 2.514219 5.178661 36 H 4.786860 3.932788 5.450983 3.088256 5.164519 37 H 3.825537 4.624330 7.066261 3.836855 5.931793 38 H 5.200376 4.596736 6.392713 0.976322 2.441927 39 H 6.453553 4.490114 4.496863 2.319357 3.862090 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753418 5.457018 42 H 5.849642 3.386127 6.079313 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175781 6.676122 44 H 8.004256 6.338990 7.069735 4.613562 3.127905 45 H 4.436945 8.684141 12.658762 7.045637 7.964535 46 H 4.894649 7.421938 10.131591 3.959429 5.995336 47 H 6.780631 10.840858 14.517541 8.505534 9.636011 48 H 7.110597 9.882568 12.395965 6.213098 8.106511 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653109 12.650025 0.000000 10 C 3.219776 2.971847 4.484031 10.357993 0.000000 11 C 2.491774 4.450185 5.925838 10.037606 1.560251 12 C 3.560737 2.423776 3.604928 10.391006 1.545683 13 C 4.661747 3.413566 4.376850 11.802351 1.533383 14 C 3.018270 5.374885 7.004330 10.083411 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289724 4.634797 12.902587 2.575382 17 C 5.488476 3.707324 4.706404 12.196290 2.545599 18 C 1.375811 5.972999 7.738639 6.862019 4.427777 19 C 6.842750 5.211845 5.178306 14.200114 3.864622 20 C 6.823628 4.730793 5.240672 13.550681 3.840644 21 C 6.036061 2.196824 1.321908 12.239224 3.590380 22 C 2.313000 6.458715 7.928454 7.772942 4.804339 23 C 7.386168 5.372001 5.440597 14.472754 4.330026 24 C 2.450739 6.681796 8.582091 5.392648 5.533336 25 C 6.385368 1.323068 1.352047 11.694458 4.115735 26 C 3.739550 7.862298 9.654475 4.830679 6.822998 27 C 2.824420 6.477732 8.557734 4.833367 5.586913 28 C 4.872928 8.715724 10.576113 3.508789 7.918818 29 C 4.208938 7.485364 9.581613 3.511291 6.877995 30 C 5.066115 8.551863 10.547435 2.591305 7.948106 31 C 6.461059 9.681149 11.682594 1.162248 9.264823 32 H 3.327528 4.963803 6.079070 10.931091 2.143289 33 H 2.940045 2.725273 4.166195 9.409585 2.157530 34 H 4.034930 3.299853 3.917332 11.068465 2.192961 35 H 2.782158 5.277336 7.149380 9.292578 2.821640 36 H 4.055079 5.497626 6.954243 11.043923 2.762719 37 H 3.255059 6.380696 7.965404 10.132148 3.498323 38 H 3.769591 1.929055 4.057151 9.677403 1.932008 39 H 5.258210 3.564523 4.956435 11.492170 2.703829 40 H 7.575517 6.043430 5.725229 15.040092 4.727884 41 H 7.566501 5.313059 5.835535 13.962477 4.710960 42 H 6.385511 3.225927 2.150441 12.848324 3.997232 43 H 3.356522 7.315583 8.669444 7.745192 5.823517 44 H 7.091488 2.102306 2.148093 11.856017 4.950860 45 H 4.102940 8.278281 9.914106 5.632488 7.118243 46 H 2.440837 5.731358 7.891539 5.654987 4.800041 47 H 5.840503 9.667133 11.452914 3.488472 8.900258 48 H 4.838904 7.619942 9.775730 3.493138 7.203187 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162066 21 C 4.891701 2.531991 3.598996 6.106013 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543755 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164376 6.685256 8.328176 6.595621 4.727016 27 C 5.209636 5.785365 7.039580 5.365051 4.114399 28 C 7.353955 7.809123 9.428932 7.668571 5.973146 29 C 6.571072 7.051338 8.307925 6.635102 5.499452 30 C 7.534306 7.974347 9.425680 7.691135 6.301630 31 C 8.908447 9.295360 10.723863 8.996562 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746714 3.873322 2.128294 3.621139 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078947 2.872485 3.903508 6.380764 5.604760 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352385 6.867394 8.598834 6.902587 4.858213 46 H 4.552321 5.179614 6.189222 4.603452 3.702330 47 H 8.295289 8.715227 10.415139 8.644089 6.871675 48 H 7.033791 7.480641 8.555447 6.964822 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384411 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720225 4.288954 6.806557 4.478981 4.968646 22 C 6.648109 7.285492 1.372740 7.999751 8.550142 23 C 2.367919 2.385909 8.639039 1.386727 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154905 25 C 4.861518 4.328651 7.237743 5.529106 5.053339 26 C 9.117619 9.145220 2.510049 10.482706 10.510232 27 C 8.097916 7.561344 2.478921 9.399754 8.933402 28 C 10.310570 10.136681 3.778513 11.668276 11.514813 29 C 9.417329 8.728033 3.758380 10.702003 10.089641 30 C 10.450988 9.955825 4.270742 11.773991 11.330046 31 C 11.795444 11.172363 5.699779 13.103939 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891722 4.130450 4.755223 4.170793 5.125249 35 H 4.566251 3.837882 4.079914 5.586695 4.992770 36 H 3.377548 2.988433 5.339511 4.157675 3.834869 37 H 4.549279 4.619436 4.296260 5.509136 5.565856 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644280 4.777231 7.078287 4.330020 5.335734 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749554 4.879503 7.945253 6.311828 5.509612 45 H 9.243671 9.539402 2.743478 10.610964 10.878282 46 H 7.330829 6.597812 2.663345 8.588032 7.958779 47 H 11.244277 11.168495 4.655468 12.610664 12.545279 48 H 9.755256 8.808435 4.626447 10.985235 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794530 2.538645 9.791054 0.000000 25 C 2.086570 7.652997 5.590021 7.924477 0.000000 26 C 8.852614 3.030026 11.093489 1.402127 9.055833 27 C 7.936040 3.772588 9.744816 1.401826 7.709444 28 C 9.883977 4.412454 12.195320 2.423649 9.872893 29 C 9.069325 4.954925 10.977510 2.423791 8.649461 30 C 9.987130 5.218168 12.148552 2.801346 9.692488 31 C 11.210918 6.623674 13.417955 4.230403 10.765311 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208292 3.810972 6.127738 4.619751 3.868348 34 H 2.646651 4.575540 5.115135 6.014859 4.133100 35 H 6.382245 4.856901 5.738623 4.878542 6.504967 36 H 6.127436 5.779512 4.325408 6.384903 6.556327 37 H 6.989406 4.637623 5.936478 5.353097 7.577072 38 H 3.679610 5.651651 5.129467 5.596204 3.147045 39 H 4.684178 7.266563 3.374083 7.406547 4.284264 40 H 4.983933 8.500546 2.161516 9.970623 6.271239 41 H 5.760233 9.423687 2.143443 9.829094 5.527623 42 H 1.081255 6.924629 5.119672 8.182860 3.146343 43 H 7.595599 1.080581 9.809716 2.947931 8.457571 44 H 3.131922 8.474921 6.178976 8.491056 1.081304 45 H 9.020314 2.734646 11.339595 2.163448 9.450592 46 H 7.315623 4.032621 8.835654 2.144818 6.981970 47 H 10.746617 5.075064 13.187783 3.407519 10.795546 48 H 9.384236 5.896529 11.128786 3.407726 8.735355 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709761 4.911565 6.804960 6.148353 6.998984 34 H 7.048165 6.464157 8.264027 7.770548 8.588505 35 H 6.211561 4.667532 7.149912 5.852174 7.001063 36 H 7.676294 6.349143 8.732417 7.586819 8.698702 37 H 6.506704 5.546902 7.603075 6.796103 7.734591 38 H 6.924810 5.236892 7.774025 6.310386 7.511397 39 H 8.794845 7.002199 9.678301 8.076355 9.363720 40 H 11.139580 10.224113 12.374198 11.553803 12.569800 41 H 11.209325 9.477710 12.141182 10.556064 11.849049 42 H 9.172727 8.486674 10.285271 9.676590 10.519775 43 H 2.924133 4.318467 4.259327 5.319254 5.300018 44 H 9.621300 8.125498 10.326243 8.943067 10.019312 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314884 3.267285 0.000000 34 H 9.949090 2.606439 1.780764 0.000000 35 H 8.242560 3.058884 4.237518 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043372 2.479274 4.850792 4.872646 1.774743 38 H 8.676863 4.031684 2.579978 3.457965 3.467100 39 H 10.511520 4.295908 4.523060 4.587542 3.519187 40 H 13.926518 4.492675 6.144100 4.649956 6.461710 41 H 12.992840 5.783568 6.598872 6.127112 5.550932 42 H 11.790324 4.886870 3.595790 2.547121 6.814288 43 H 6.634987 5.148145 4.651364 5.356388 5.914035 44 H 10.994493 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913877 7.067260 6.678372 46 H 4.599323 5.561074 4.424023 5.957819 3.807811 47 H 2.672071 8.952576 7.694223 9.104390 8.170292 48 H 2.674057 8.040049 6.640328 8.296638 6.069019 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968828 6.162082 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391015 7.161940 4.508362 5.347404 4.613580 43 H 6.816736 5.600449 6.645077 8.327412 9.339357 44 H 7.239611 8.323977 3.672052 4.670917 7.088258 45 H 7.989390 6.720072 7.451816 9.301078 11.178759 46 H 5.514443 4.931966 4.326750 5.982566 9.464906 47 H 9.719780 8.518034 8.804429 10.736528 13.278709 48 H 7.830856 7.208508 6.397970 8.050644 11.895036 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468837 7.588591 0.000000 44 H 5.794837 4.163030 9.281446 0.000000 45 H 11.648706 9.217485 2.264309 10.098748 0.000000 46 H 8.457018 7.930500 4.785620 7.373366 4.294283 47 H 13.193131 11.100793 4.711443 11.255828 2.455789 48 H 10.499110 10.081544 6.340756 8.909050 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980056321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3126 1662. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000261 -0.000001340 -0.000000958 2 9 0.000000161 -0.000001157 -0.000000353 3 9 -0.000000013 0.000000364 -0.000000111 4 8 -0.000000107 0.000000669 0.000000250 5 7 0.000000013 -0.000000464 0.000001100 6 7 0.000000056 0.000000015 -0.000000631 7 7 -0.000000315 0.000000092 0.000001764 8 7 -0.000000249 -0.000000406 0.000002286 9 7 -0.000000177 0.000001406 0.000000085 10 6 0.000000015 0.000000011 0.000000014 11 6 0.000000111 -0.000000185 -0.000000734 12 6 -0.000000033 -0.000000577 0.000000591 13 6 0.000000004 0.000000074 -0.000000050 14 6 0.000000091 0.000000440 -0.000001276 15 6 0.000000102 -0.000000536 -0.000000697 16 6 0.000000071 -0.000000512 -0.000000111 17 6 -0.000000124 0.000000746 0.000000085 18 6 0.000000134 -0.000000465 -0.000000581 19 6 0.000000075 -0.000000411 -0.000000218 20 6 -0.000000096 0.000000856 0.000000107 21 6 -0.000000006 -0.000001100 0.000001753 22 6 0.000000207 -0.000001174 -0.000000818 23 6 -0.000000022 0.000000291 -0.000000164 24 6 0.000000069 -0.000000054 -0.000000478 25 6 -0.000000107 -0.000000086 0.000002137 26 6 0.000000096 -0.000000409 -0.000000574 27 6 -0.000000059 0.000000675 -0.000000258 28 6 0.000000030 -0.000000067 -0.000000340 29 6 -0.000000180 0.000001055 -0.000000151 30 6 -0.000000101 0.000000691 -0.000000179 31 6 0.000000028 0.000001110 -0.000000116 32 1 0.000000165 -0.000000644 -0.000000958 33 1 -0.000000009 -0.000000666 0.000000630 34 1 0.000000090 -0.000001182 0.000000389 35 1 0.000000020 0.000000910 -0.000001090 36 1 0.000000066 0.000000640 -0.000001296 37 1 0.000000156 0.000000310 -0.000001816 38 1 -0.000000144 0.000000612 0.000000779 39 1 -0.000000160 0.000001195 0.000000257 40 1 0.000000121 -0.000000872 -0.000000355 41 1 -0.000000166 0.000001385 0.000000197 42 1 -0.000000023 -0.000001448 0.000001532 43 1 0.000000254 -0.000001573 -0.000000876 44 1 -0.000000344 0.000000469 0.000002654 45 1 0.000000188 -0.000000956 -0.000000789 46 1 -0.000000082 0.000000939 -0.000000181 47 1 0.000000106 -0.000000294 -0.000000514 48 1 -0.000000175 0.000001624 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000729 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 0.000000029 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= -3.68D-11 DEPred=-2.45D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.46024563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 -0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94466 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 0.00000 0.00000 0.00001 0.00001 3.10188 D9 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 1.08934 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0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.440099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721308 2.571810 2 9 0 -3.563295 -1.081489 1.750270 3 9 0 -7.003165 -1.086588 -1.416416 4 8 0 -0.861112 0.262974 -1.266444 5 7 0 -2.108756 2.032585 0.713237 6 7 0 1.543370 -1.030793 0.240099 7 7 0 -1.804646 2.730413 -0.400575 8 7 0 -3.487898 3.731891 0.714473 9 7 0 8.626413 0.976707 -1.667243 10 6 0 -1.548770 -0.219179 -0.143096 11 6 0 -0.888397 -1.573962 0.260454 12 6 0 -1.411855 0.799732 1.011118 13 6 0 -3.027575 -0.455763 -0.472380 14 6 0 -0.801935 -2.522894 -0.935997 15 6 0 0.473201 -1.397072 0.874658 16 6 0 -3.961895 -0.872429 0.475521 17 6 0 -3.506037 -0.265247 -1.770074 18 6 0 2.642908 -0.977266 1.065330 19 6 0 -5.298930 -1.091067 0.190695 20 6 0 -4.839375 -0.472344 -2.107371 21 6 0 -3.115046 2.640429 1.360332 22 6 0 2.394469 -1.319111 2.371407 23 6 0 -5.715856 -0.882074 -1.115256 24 6 0 3.936033 -0.568146 0.499417 25 6 0 -2.661395 3.737617 -0.355523 26 6 0 5.118837 -0.609086 1.251254 27 6 0 3.995085 -0.122663 -0.828429 28 6 0 6.325082 -0.212479 0.699466 29 6 0 5.196959 0.275568 -1.390816 30 6 0 6.371515 0.234096 -0.628579 31 6 0 7.614797 0.643559 -1.201985 32 1 0 -1.536553 -2.017200 1.023376 33 1 0 -0.351193 1.024830 1.150422 34 1 0 -1.821678 0.405579 1.941195 35 1 0 -0.139632 -2.106807 -1.696431 36 1 0 -1.790454 -2.680112 -1.375168 37 1 0 -0.406746 -3.491440 -0.618861 38 1 0 -1.041917 1.220453 -1.327669 39 1 0 -2.795755 0.047096 -2.527381 40 1 0 -5.987952 -1.412699 0.962375 41 1 0 -5.199602 -0.321597 -3.118677 42 1 0 -3.531461 2.262226 2.283735 43 1 0 3.077075 -1.351449 3.208461 44 1 0 -2.680707 4.500090 -1.121996 45 1 0 5.103976 -0.961256 2.277585 46 1 0 3.079632 -0.093498 -1.408863 47 1 0 7.235622 -0.248718 1.288001 48 1 0 5.233685 0.620703 -2.418687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735249 4.675535 0.000000 4 O 4.608821 4.267310 6.290360 0.000000 5 N 5.067132 3.590066 6.182225 2.933815 0.000000 6 N 2.560281 5.325525 8.705769 3.118500 4.790216 7 N 5.927983 4.716945 6.528861 2.779971 1.349082 8 N 7.147278 4.924143 6.333682 4.780943 2.188533 9 N 9.349038 12.825933 15.767176 9.522773 11.046511 10 C 3.857091 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101155 6.359230 2.388828 3.834250 12 C 3.665074 2.951954 6.380743 2.403896 1.447180 13 C 5.008231 2.370380 4.134545 2.416750 2.905476 14 C 3.915688 4.113245 6.383496 2.806022 5.017981 15 C 1.748711 4.142413 7.825693 3.020011 4.295940 16 C 5.219829 1.351877 3.588121 3.733422 3.453946 17 C 6.246789 3.614188 3.609651 2.743772 3.660500 18 C 2.536636 6.244755 9.960811 4.387884 5.635733 19 C 6.524273 2.333408 2.342486 4.863220 4.495272 20 C 7.390013 4.108629 2.353020 4.132121 4.656907 21 C 5.947547 3.769039 6.059575 4.199102 1.341949 22 C 1.711967 5.994766 10.134949 5.131838 5.853411 23 C 7.483949 3.589502 1.337793 4.990243 4.984957 24 C 3.977823 7.620241 11.117790 5.178960 6.583995 25 C 7.067944 5.335875 6.576428 4.017952 2.086814 26 C 4.704570 8.709282 12.421248 6.546685 7.714012 27 C 4.969549 8.043515 11.056056 4.891137 6.654224 28 C 6.078417 9.981952 13.523432 7.465404 8.727550 29 C 6.287437 9.404790 12.275958 6.059361 7.803051 30 C 6.763992 10.300006 13.462799 7.260758 8.772116 31 C 8.189152 11.689369 14.721556 8.484695 10.007245 32 H 2.771176 2.347682 6.058256 3.301317 4.101751 33 H 3.279915 3.887672 7.436092 2.584895 2.072613 34 H 3.390645 2.298053 6.352001 3.351414 2.058506 35 H 4.375466 4.965128 6.944591 2.514217 5.178659 36 H 4.786851 3.932801 5.450998 3.088244 5.164520 37 H 3.825517 4.624332 7.066269 3.836852 5.931793 38 H 5.200398 4.596737 6.392714 0.976322 2.441925 39 H 6.453561 4.490113 4.496863 2.319355 3.862090 40 H 6.927112 2.570883 2.606847 5.836095 5.194249 41 H 8.345642 5.192454 2.595332 4.753418 5.457020 42 H 5.849659 3.386152 6.079342 4.871503 2.131500 43 H 2.447903 6.803948 11.093731 6.175796 6.676127 44 H 8.004282 6.338998 7.069746 4.613560 3.127905 45 H 4.436944 8.684129 12.658760 7.045648 7.964531 46 H 4.894648 7.421909 10.131588 3.959397 5.995240 47 H 6.780631 10.840840 14.517540 8.505535 9.635979 48 H 7.110596 9.882536 12.395963 6.213066 8.106405 6 7 8 9 10 6 N 0.000000 7 N 5.076057 0.000000 8 N 6.944196 2.253803 0.000000 9 N 7.605098 10.653025 12.649907 0.000000 10 C 3.219765 2.971845 4.484038 10.357969 0.000000 11 C 2.491775 4.450182 5.925843 10.037607 1.560251 12 C 3.560709 2.423776 3.604929 10.390946 1.545683 13 C 4.661741 3.413565 4.376867 11.802335 1.533383 14 C 3.018282 5.374880 7.004340 10.083437 2.548245 15 C 1.296954 4.883742 6.482455 8.864026 2.551788 16 C 5.512572 4.289724 4.634818 12.902568 2.575382 17 C 5.488476 3.707321 4.706423 12.196285 2.545599 18 C 1.375811 5.972981 7.738608 6.862019 4.427771 19 C 6.842745 5.211845 5.178330 14.200100 3.864623 20 C 6.823630 4.730791 5.240695 13.550680 3.840645 21 C 6.036029 2.196824 1.321908 12.239120 3.590387 22 C 2.313000 6.458723 7.928449 7.772941 4.804343 23 C 7.386167 5.372000 5.440622 14.472748 4.330026 24 C 2.450739 6.681757 8.582035 5.392648 5.533323 25 C 6.385339 1.323068 1.352047 11.694351 4.115737 26 C 3.739549 7.862277 9.654434 4.830679 6.822992 27 C 2.824421 6.477652 8.557638 4.833366 5.586888 28 C 4.872928 8.715687 10.576052 3.508789 7.918807 29 C 4.208939 7.485273 9.581501 3.511291 6.877968 30 C 5.066115 8.551795 10.547340 2.591305 7.948086 31 C 6.461059 9.681071 11.682485 1.162248 9.264801 32 H 3.327529 4.963803 6.079080 10.931094 2.143289 33 H 2.940008 2.725276 4.166191 9.409515 2.157530 34 H 4.034904 3.299853 3.917332 11.068407 2.192960 35 H 2.782166 5.277330 7.149387 9.292603 2.821641 36 H 4.055086 5.497619 6.954258 11.043947 2.762717 37 H 3.255080 6.380691 7.965412 10.132196 3.498323 38 H 3.769578 1.929051 4.057153 9.677362 1.932008 39 H 5.258213 3.564518 4.956450 11.492169 2.703828 40 H 7.575510 6.043431 5.725254 15.040074 4.727885 41 H 7.566506 5.313056 5.835557 13.962484 4.710960 42 H 6.385479 3.225927 2.150441 12.848218 3.997242 43 H 3.356522 7.315595 8.669440 7.745190 5.823522 44 H 7.091460 2.102305 2.148093 11.855905 4.950861 45 H 4.102937 8.278286 9.914093 5.632489 7.118244 46 H 2.440840 5.731256 7.891426 5.654987 4.800007 47 H 5.840503 9.667107 11.452863 3.488472 8.900250 48 H 4.838906 7.619827 9.775592 3.493138 7.203154 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899115 3.072693 0.000000 15 C 1.504156 2.897931 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834287 4.483819 17 C 3.561997 3.640715 1.396149 3.620058 4.910190 18 C 3.670694 4.427388 5.898381 4.273315 2.218158 19 C 4.437438 4.399724 2.449967 4.852064 5.820562 20 C 4.736073 4.805315 2.440510 4.677371 6.162069 21 C 4.891707 2.531991 3.599012 6.106023 5.423358 22 C 3.911301 4.563768 6.183127 4.754473 2.436720 23 C 5.067114 5.086685 2.796763 5.183728 6.521457 24 C 4.933954 5.543720 7.031988 5.322574 3.580381 25 C 5.633456 3.472783 4.210959 6.556564 6.140364 26 C 6.164376 6.685235 8.328172 6.595625 4.727016 27 C 5.209638 5.785304 7.039565 5.365080 4.114400 28 C 7.353955 7.809090 9.428924 7.668581 5.973146 29 C 6.571074 7.051273 8.307907 6.635132 5.499453 30 C 7.534307 7.974296 9.425667 7.691157 6.301630 31 C 8.908448 9.295303 10.723848 8.996586 7.712264 32 H 1.094813 2.819718 2.626503 2.152796 2.108504 33 H 2.798991 1.093196 3.462464 4.140369 2.573185 34 H 2.759436 1.090117 2.832215 4.230137 3.107011 35 H 2.161937 4.171012 3.544638 1.090888 2.736748 36 H 2.170837 4.236392 2.700597 1.093050 3.439774 37 H 2.163770 4.699067 4.013171 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771425 3.741292 39 H 3.746714 3.873321 2.128294 3.621142 4.934123 40 H 5.150161 5.083099 3.426089 5.633038 6.461767 41 H 5.619024 5.714859 3.426162 5.380453 7.020261 42 H 5.078956 2.872485 3.903528 6.380780 5.604755 43 H 4.946233 5.441175 7.184539 5.796165 3.496981 44 H 6.482103 4.455649 5.010269 7.272323 6.979275 45 H 6.352382 6.867391 8.598834 6.902580 4.858211 46 H 4.552324 5.179539 6.189201 4.603492 3.702332 47 H 8.295289 8.715203 10.415134 8.644095 6.871674 48 H 7.033794 7.480563 8.555426 6.964861 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631915 6.808525 0.000000 19 C 1.384410 2.782277 7.990666 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720244 4.288970 6.806525 4.479003 4.968665 22 C 6.648102 7.285497 1.372740 7.999744 8.550144 23 C 2.367919 2.385909 8.639036 1.386728 1.385781 24 C 7.903824 7.786317 1.469629 9.254907 9.154906 25 C 4.861528 4.328659 7.237719 5.529117 5.053349 26 C 9.117609 9.145222 2.510049 10.482698 10.510235 27 C 8.097898 7.561339 2.478922 9.399741 8.933401 28 C 10.310557 10.136682 3.778513 11.668266 11.514816 29 C 9.417309 8.728027 3.758380 10.701989 10.089640 30 C 10.450971 9.955821 4.270741 11.773978 11.330046 31 C 11.795425 11.172359 5.699778 13.103925 12.536801 32 H 2.737321 3.840777 4.307101 3.963150 4.805912 33 H 4.134277 4.488500 3.602815 5.466095 5.744434 34 H 2.891718 4.130447 4.755201 4.170789 5.125245 35 H 4.566263 3.837896 4.079917 5.586711 4.992788 36 H 3.377562 2.988436 5.339515 4.157691 3.834877 37 H 4.549283 4.619439 4.296273 5.509142 5.565861 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598178 3.866424 2.150025 40 H 2.152632 3.865596 8.642451 1.083369 3.409815 41 H 3.841041 2.165656 8.912956 3.399102 1.084079 42 H 3.644307 4.777251 7.078252 4.330050 5.335759 43 H 7.566077 8.324843 2.218450 8.906861 9.576068 44 H 5.749562 4.879509 7.945231 6.311837 5.509620 45 H 9.243665 9.539407 2.743478 10.610957 10.878286 46 H 7.330808 6.597803 2.663345 8.588017 7.958776 47 H 11.244266 11.168497 4.655468 12.610656 12.545283 48 H 9.755234 8.808425 4.626447 10.985219 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029987 8.838845 0.000000 24 C 7.794476 2.538645 9.791051 0.000000 25 C 2.086571 7.653000 5.590032 7.924429 0.000000 26 C 8.852574 3.030026 11.093486 1.402127 9.055803 27 C 7.935951 3.772587 9.744811 1.401826 7.709353 28 C 9.883919 4.412453 12.195317 2.423649 9.872844 29 C 9.069223 4.954924 10.977504 2.423791 8.649355 30 C 9.987044 5.218167 12.148548 2.801345 9.692403 31 C 11.210821 6.623672 13.417950 4.230402 10.765214 32 H 4.929370 4.213959 4.829992 5.685375 6.023666 33 H 3.208287 3.810974 6.127738 4.619707 3.868348 34 H 2.646651 4.575536 5.115130 6.014824 4.133100 35 H 6.382252 4.856896 5.738641 4.878552 6.504968 36 H 6.127452 5.779509 4.325422 6.384914 6.556329 37 H 6.989414 4.637619 5.936484 5.353122 7.577074 38 H 3.679612 5.651663 5.129467 5.596188 3.147045 39 H 4.684190 7.266572 3.374083 7.406551 4.284269 40 H 4.983955 8.500536 2.161516 9.970611 6.271251 41 H 5.760251 9.423692 2.143443 9.829100 5.527633 42 H 1.081255 6.924616 5.119701 8.182803 3.146343 43 H 7.595593 1.080581 9.809713 2.947931 8.457577 44 H 3.131922 8.474926 6.178985 8.491009 1.081304 45 H 9.020300 2.734647 11.339594 2.163448 9.450590 46 H 7.315520 4.032619 8.835647 2.144818 6.981859 47 H 10.746569 5.075064 13.187781 3.407519 10.795508 48 H 9.384114 5.896527 11.128779 3.407726 8.735221 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133308 8.072624 7.511677 8.386586 33 H 5.709735 4.911489 6.804921 6.148274 6.998922 34 H 7.048142 6.464100 8.263994 7.770487 8.588455 35 H 6.211562 4.667562 7.149919 5.852206 7.001083 36 H 7.676297 6.349167 8.732426 7.586846 8.698721 37 H 6.506716 5.546952 7.603097 6.796158 7.734632 38 H 6.924806 5.236849 7.774012 6.310339 7.511365 39 H 8.794852 7.002197 9.678306 8.076352 9.363720 40 H 11.139569 10.224099 12.374186 11.553787 12.569785 41 H 11.209331 9.477714 12.141189 10.556069 11.849056 42 H 9.172682 8.486587 10.285209 9.676490 10.519687 43 H 2.924133 4.318465 4.259326 5.319252 5.300015 44 H 9.621271 8.125406 10.326193 8.942956 10.019225 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406917 2.157097 48 H 3.872214 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314818 3.267287 0.000000 34 H 9.949035 2.606443 1.780764 0.000000 35 H 8.242582 3.058884 4.237508 4.730083 0.000000 36 H 9.976750 2.501386 4.709211 4.529981 1.776824 37 H 9.043417 2.479272 4.850787 4.872645 1.774744 38 H 8.676826 4.031684 2.579981 3.457965 3.467097 39 H 10.511520 4.295903 4.523061 4.587539 3.519199 40 H 13.926502 4.492671 6.144099 4.649953 6.461725 41 H 12.992846 5.783563 6.598874 6.127108 5.550950 42 H 11.790225 4.886885 3.595782 2.547122 6.814299 43 H 6.634984 5.148144 4.651371 5.356388 5.914029 44 H 10.994391 6.956060 4.761087 5.185180 7.101980 45 H 4.581163 6.839933 5.913874 7.067254 6.678362 46 H 4.599323 5.561078 4.423930 5.957752 3.807856 47 H 2.672071 8.952576 7.694194 9.104365 8.170294 48 H 2.674057 8.040054 6.640236 8.296566 6.069061 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972023 4.807055 0.000000 39 H 3.126641 4.676649 2.427349 0.000000 40 H 4.968846 6.162089 6.053185 4.949699 0.000000 41 H 4.497188 6.266455 4.782464 2.502807 4.297323 42 H 6.391039 7.161953 4.508365 5.347420 4.613612 43 H 6.816732 5.600442 6.645092 8.327421 9.339345 44 H 7.239610 8.323977 3.672050 4.670921 7.088268 45 H 7.989383 6.720065 7.451826 9.301087 11.178750 46 H 5.514476 4.932032 4.326688 5.982560 9.464890 47 H 9.719784 8.518048 8.804422 10.736535 13.278697 48 H 7.830891 7.208575 6.397907 8.050637 11.895018 41 42 43 44 45 41 H 0.000000 42 H 6.216501 0.000000 43 H 10.468842 7.588578 0.000000 44 H 5.794845 4.163030 9.281455 0.000000 45 H 11.648713 9.217464 2.264312 10.098749 0.000000 46 H 8.457021 7.930401 4.785617 7.373252 4.294283 47 H 13.193139 11.100739 4.711443 11.255791 2.455789 48 H 10.499114 10.081427 6.340753 8.908909 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757864 0.0627449 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6987124851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2420 914. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000311 -0.000001356 -0.000000761 2 9 0.000000189 -0.000001196 -0.000000154 3 9 -0.000000065 0.000000360 -0.000000182 4 8 -0.000000017 0.000000609 0.000000355 5 7 -0.000000189 -0.000000331 0.000001484 6 7 -0.000000049 -0.000000159 -0.000000544 7 7 -0.000000093 0.000000064 0.000001544 8 7 -0.000000192 -0.000001005 0.000002481 9 7 -0.000000232 0.000001329 0.000000108 10 6 -0.000000145 -0.000000008 -0.000000048 11 6 0.000000154 -0.000000344 -0.000000873 12 6 0.000000110 -0.000000836 0.000000571 13 6 -0.000000019 0.000000036 0.000000178 14 6 0.000000004 0.000000576 -0.000001193 15 6 0.000000143 -0.000000273 -0.000000921 16 6 0.000000199 -0.000000356 -0.000000631 17 6 -0.000000034 0.000000762 0.000000193 18 6 0.000000324 -0.000000346 -0.000000591 19 6 -0.000000106 -0.000000441 -0.000000366 20 6 -0.000000017 0.000000888 -0.000000003 21 6 -0.000000294 -0.000000661 0.000001513 22 6 0.000000071 -0.000001163 -0.000000862 23 6 -0.000000015 0.000000183 0.000000279 24 6 -0.000000002 -0.000000064 -0.000000535 25 6 -0.000000141 0.000000130 0.000002236 26 6 0.000000006 -0.000000349 -0.000000621 27 6 -0.000000014 0.000000600 -0.000000135 28 6 0.000000071 0.000000037 -0.000000600 29 6 -0.000000091 0.000001039 -0.000000103 30 6 -0.000000108 0.000000648 -0.000000089 31 6 0.000000019 0.000001147 -0.000000124 32 1 0.000000178 -0.000000676 -0.000000922 33 1 0.000000047 -0.000000658 0.000000600 34 1 0.000000100 -0.000001083 0.000000372 35 1 0.000000008 0.000000878 -0.000001084 36 1 0.000000083 0.000000616 -0.000001311 37 1 0.000000186 0.000000263 -0.000001848 38 1 -0.000000204 0.000000696 0.000000743 39 1 -0.000000188 0.000001223 0.000000204 40 1 0.000000186 -0.000000861 -0.000000365 41 1 -0.000000176 0.000001395 0.000000153 42 1 0.000000079 -0.000001446 0.000001381 43 1 0.000000259 -0.000001610 -0.000000855 44 1 -0.000000357 0.000000479 0.000002657 45 1 0.000000205 -0.000000952 -0.000000729 46 1 -0.000000096 0.000000933 -0.000000202 47 1 0.000000084 -0.000000298 -0.000000492 48 1 -0.000000170 0.000001580 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002657 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000062 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= 2.05D-11 DEPred=-9.44D-12 R=-2.17D+00 Trust test=-2.17D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.56716624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29605 0.70395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.638830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721271 2.571818 2 9 0 -3.563301 -1.081499 1.750262 3 9 0 -7.003153 -1.086605 -1.416444 4 8 0 -0.861110 0.263000 -1.266428 5 7 0 -2.108779 2.032587 0.713258 6 7 0 1.543377 -1.030785 0.240099 7 7 0 -1.804668 2.730428 -0.400545 8 7 0 -3.487947 3.731873 0.714492 9 7 0 8.626434 0.976643 -1.667268 10 6 0 -1.548771 -0.219166 -0.143088 11 6 0 -0.888392 -1.573948 0.260456 12 6 0 -1.411868 0.799739 1.011134 13 6 0 -3.027572 -0.455757 -0.472381 14 6 0 -0.801925 -2.522873 -0.935998 15 6 0 0.473206 -1.397053 0.874661 16 6 0 -3.961895 -0.872435 0.475512 17 6 0 -3.506028 -0.265236 -1.770077 18 6 0 2.642914 -0.977251 1.065331 19 6 0 -5.298927 -1.091081 0.190677 20 6 0 -4.839363 -0.472341 -2.107383 21 6 0 -3.115087 2.640411 1.360346 22 6 0 2.394472 -1.319081 2.371411 23 6 0 -5.715846 -0.882083 -1.115275 24 6 0 3.936041 -0.568145 0.499413 25 6 0 -2.661432 3.737619 -0.355495 26 6 0 5.118842 -0.609067 1.251256 27 6 0 3.995099 -0.122696 -0.828443 28 6 0 6.325091 -0.212476 0.699463 29 6 0 5.196976 0.275518 -1.390835 30 6 0 6.371529 0.234064 -0.628593 31 6 0 7.614815 0.643510 -1.202005 32 1 0 -1.536546 -2.017192 1.023376 33 1 0 -0.351209 1.024845 1.150442 34 1 0 -1.821691 0.405576 1.941208 35 1 0 -0.139626 -2.106778 -1.696433 36 1 0 -1.790444 -2.680097 -1.375169 37 1 0 -0.406728 -3.491418 -0.618868 38 1 0 -1.041922 1.220478 -1.327648 39 1 0 -2.795745 0.047115 -2.527378 40 1 0 -5.987951 -1.412722 0.962352 41 1 0 -5.199585 -0.321590 -3.118690 42 1 0 -3.531507 2.262194 2.283741 43 1 0 3.077077 -1.351414 3.208466 44 1 0 -2.680746 4.500099 -1.121961 45 1 0 5.103977 -0.961209 2.277597 46 1 0 3.079649 -0.093544 -1.408882 47 1 0 7.235628 -0.248702 1.288003 48 1 0 5.233707 0.620628 -2.418716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608809 4.267310 6.290360 0.000000 5 N 5.067115 3.590062 6.182223 2.933815 0.000000 6 N 2.560281 5.325535 8.705769 3.118503 4.790237 7 N 5.927965 4.716942 6.528861 2.779974 1.349082 8 N 7.147263 4.924129 6.333663 4.780941 2.188533 9 N 9.349039 12.825954 15.767177 9.522785 11.046570 10 C 3.857083 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101156 6.359230 2.388828 3.834250 12 C 3.665058 2.951953 6.380744 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905474 14 C 3.915697 4.113241 6.383488 2.806025 5.017981 15 C 1.748712 4.142419 7.825693 3.020006 4.295943 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246786 3.614188 3.609651 2.743773 3.660499 18 C 2.536637 6.244766 9.960812 4.387882 5.635750 19 C 6.524276 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656906 21 C 5.947532 3.769024 6.059560 4.199099 1.341949 22 C 1.711967 5.994775 10.134951 5.131829 5.853411 23 C 7.483950 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620255 11.117791 5.178963 6.584026 25 C 7.067927 5.335867 6.576419 4.017951 2.086813 26 C 4.704571 8.709294 12.421249 6.546683 7.714032 27 C 4.969549 8.043534 11.056058 4.891151 6.654278 28 C 6.078417 9.981967 13.523433 7.465406 8.727580 29 C 6.287438 9.404810 12.275960 6.059376 7.803112 30 C 6.763992 10.300025 13.462800 7.260767 8.772165 31 C 8.189153 11.689389 14.721558 8.484706 10.007300 32 H 2.771177 2.347685 6.058260 3.301317 4.101748 33 H 3.279897 3.887673 7.436093 2.584892 2.072613 34 H 3.390631 2.298055 6.352005 3.351413 2.058505 35 H 4.375474 4.965124 6.944577 2.514218 5.178660 36 H 4.786858 3.932793 5.450987 3.088253 5.164519 37 H 3.825531 4.624332 7.066263 3.836854 5.931793 38 H 5.200383 4.596736 6.392713 0.976322 2.441926 39 H 6.453555 4.490113 4.496863 2.319356 3.862091 40 H 6.927117 2.570883 2.606847 5.836095 5.194245 41 H 8.345640 5.192454 2.595332 4.753418 5.457019 42 H 5.849646 3.386132 6.079321 4.871498 2.131499 43 H 2.447902 6.803957 11.093734 6.175785 6.676124 44 H 8.004265 6.338990 7.069737 4.613561 3.127905 45 H 4.436945 8.684138 12.658761 7.045641 7.964535 46 H 4.894649 7.421929 10.131590 3.959419 5.995306 47 H 6.780631 10.840853 14.517540 8.505534 9.636003 48 H 7.110597 9.882559 12.395965 6.213088 8.106479 6 7 8 9 10 6 N 0.000000 7 N 5.076076 0.000000 8 N 6.944219 2.253803 0.000000 9 N 7.605097 10.653085 12.649992 0.000000 10 C 3.219773 2.971846 4.484033 10.357986 0.000000 11 C 2.491774 4.450184 5.925839 10.037606 1.560251 12 C 3.560728 2.423776 3.604929 10.390988 1.545683 13 C 4.661745 3.413565 4.376854 11.802346 1.533383 14 C 3.018274 5.374884 7.004333 10.083418 2.548245 15 C 1.296953 4.883744 6.482458 8.864026 2.551788 16 C 5.512578 4.289723 4.634802 12.902582 2.575382 17 C 5.488476 3.707323 4.706409 12.196289 2.545599 18 C 1.375811 5.972995 7.738630 6.862019 4.427776 19 C 6.842749 5.211844 5.178312 14.200110 3.864622 20 C 6.823628 4.730792 5.240679 13.550680 3.840644 21 C 6.036052 2.196824 1.321908 12.239194 3.590381 22 C 2.313000 6.458718 7.928453 7.772942 4.804340 23 C 7.386168 5.372000 5.440604 14.472752 4.330026 24 C 2.450739 6.681785 8.582075 5.392648 5.533332 25 C 6.385360 1.323068 1.352047 11.694428 4.115735 26 C 3.739550 7.862294 9.654465 4.830679 6.822996 27 C 2.824420 6.477709 8.557706 4.833367 5.586906 28 C 4.872928 8.715714 10.576097 3.508789 7.918815 29 C 4.208938 7.485337 9.581580 3.511292 6.877986 30 C 5.066115 8.551844 10.547408 2.591305 7.948100 31 C 6.461059 9.681127 11.682563 1.162248 9.264817 32 H 3.327528 4.963803 6.079073 10.931092 2.143289 33 H 2.940034 2.725274 4.166194 9.409564 2.157530 34 H 4.034921 3.299853 3.917332 11.068447 2.192961 35 H 2.782161 5.277334 7.149382 9.292585 2.821640 36 H 4.055081 5.497624 6.954247 11.043930 2.762718 37 H 3.255065 6.380695 7.965406 10.132162 3.498323 38 H 3.769587 1.929054 4.057152 9.677391 1.932008 39 H 5.258211 3.564522 4.956440 11.492170 2.703829 40 H 7.575515 6.043429 5.725234 15.040087 4.727884 41 H 7.566502 5.313058 5.835542 13.962479 4.710960 42 H 6.385501 3.225927 2.150441 12.848293 3.997234 43 H 3.356522 7.315588 8.669443 7.745192 5.823519 44 H 7.091480 2.102306 2.148093 11.855986 4.950860 45 H 4.102939 8.278285 9.914105 5.632489 7.118244 46 H 2.440838 5.731327 7.891505 5.654988 4.800030 47 H 5.840503 9.667127 11.452901 3.488472 8.900256 48 H 4.838905 7.619908 9.775689 3.493138 7.203176 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072689 0.000000 15 C 1.504156 2.897934 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834282 4.483822 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670694 4.427403 5.898384 4.273311 2.218158 19 C 4.437438 4.399725 2.449967 4.852057 5.820565 20 C 4.736072 4.805315 2.440510 4.677364 6.162067 21 C 4.891702 2.531991 3.599000 6.106015 5.423361 22 C 3.911301 4.563768 6.183126 4.754475 2.436720 23 C 5.067113 5.086685 2.796763 5.183720 6.521457 24 C 4.933953 5.543745 7.031994 5.322565 3.580381 25 C 5.633455 3.472783 4.210953 6.556563 6.140366 26 C 6.164376 6.685250 8.328175 6.595621 4.727016 27 C 5.209637 5.785346 7.039576 5.365059 4.114399 28 C 7.353955 7.809113 9.428929 7.668574 5.973146 29 C 6.571072 7.051318 8.307919 6.635111 5.499453 30 C 7.534306 7.974332 9.425676 7.691141 6.301630 31 C 8.908447 9.295343 10.723859 8.996569 7.712264 32 H 1.094813 2.819715 2.626506 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140373 2.573190 34 H 2.759437 1.090117 2.832218 4.230137 3.107016 35 H 2.161937 4.171014 3.544631 1.090888 2.736749 36 H 2.170837 4.236392 2.700593 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771427 3.741289 39 H 3.746714 3.873322 2.128294 3.621139 4.934119 40 H 5.150161 5.083099 3.426089 5.633030 6.461771 41 H 5.619023 5.714860 3.426162 5.380446 7.020258 42 H 5.078949 2.872485 3.903513 6.380768 5.604758 43 H 4.946233 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010264 7.272323 6.979277 45 H 6.352384 6.867394 8.598834 6.902584 4.858213 46 H 4.552322 5.179591 6.189215 4.603464 3.702330 47 H 8.295289 8.715221 10.415138 8.644090 6.871675 48 H 7.033791 7.480617 8.555441 6.964834 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631921 6.808524 0.000000 19 C 1.384410 2.782277 7.990671 0.000000 20 C 2.757058 1.390845 8.142821 2.423865 0.000000 21 C 3.720229 4.288959 6.806548 4.478986 4.968652 22 C 6.648107 7.285493 1.372740 7.999748 8.550142 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903832 7.786318 1.469629 9.254914 9.154905 25 C 4.861520 4.328653 7.237737 5.529107 5.053342 26 C 9.117616 9.145220 2.510049 10.482704 10.510233 27 C 8.097911 7.561343 2.478921 9.399750 8.933401 28 C 10.310566 10.136681 3.778513 11.668273 11.514814 29 C 9.417323 8.728031 3.758380 10.701998 10.089640 30 C 10.450983 9.955824 4.270742 11.773987 11.330046 31 C 11.795438 11.172362 5.699779 13.103935 12.536801 32 H 2.737324 3.840780 4.307101 3.963154 4.805915 33 H 4.134278 4.488499 3.602834 5.466096 5.744433 34 H 2.891721 4.130450 4.755216 4.170793 5.125248 35 H 4.566255 3.837885 4.079915 5.586700 4.992774 36 H 3.377553 2.988433 5.339512 4.157680 3.834871 37 H 4.549280 4.619436 4.296263 5.509138 5.565857 38 H 4.019690 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598174 3.866425 2.150025 40 H 2.152632 3.865596 8.642458 1.083369 3.409815 41 H 3.841040 2.165656 8.912952 3.399102 1.084079 42 H 3.644287 4.777237 7.078277 4.330028 5.335742 43 H 7.566081 8.324839 2.218450 8.906866 9.576066 44 H 5.749555 4.879504 7.945248 6.311829 5.509614 45 H 9.243669 9.539404 2.743478 10.610962 10.878283 46 H 7.330822 6.597809 2.663345 8.588027 7.958778 47 H 11.244274 11.168496 4.655468 12.610662 12.545281 48 H 9.755249 8.808431 4.626447 10.985230 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029972 8.838847 0.000000 24 C 7.794514 2.538645 9.791053 0.000000 25 C 2.086570 7.652999 5.590023 7.924464 0.000000 26 C 8.852603 3.030027 11.093488 1.402127 9.055826 27 C 7.936013 3.772587 9.744814 1.401826 7.709417 28 C 9.883961 4.412454 12.195319 2.423649 9.872881 29 C 9.069295 4.954925 10.977508 2.423791 8.649430 30 C 9.987105 5.218168 12.148551 2.801346 9.692464 31 C 11.210890 6.623674 13.417954 4.230403 10.765284 32 H 4.929362 4.213959 4.829996 5.685375 6.023662 33 H 3.208291 3.810974 6.127738 4.619738 3.868348 34 H 2.646651 4.575538 5.115134 6.014848 4.133100 35 H 6.382247 4.856900 5.738628 4.878545 6.504967 36 H 6.127441 5.779511 4.325412 6.384906 6.556328 37 H 6.989408 4.637622 5.936480 5.353104 7.577073 38 H 3.679611 5.651655 5.129467 5.596200 3.147045 39 H 4.684182 7.266566 3.374083 7.406548 4.284266 40 H 4.983938 8.500543 2.161516 9.970619 6.271241 41 H 5.760239 9.423688 2.143443 9.829096 5.527626 42 H 1.081255 6.924625 5.119681 8.182843 3.146343 43 H 7.595598 1.080581 9.809715 2.947931 8.457574 44 H 3.131922 8.474924 6.178977 8.491044 1.081304 45 H 9.020312 2.734647 11.339595 2.163448 9.450594 46 H 7.315592 4.032620 8.835652 2.144818 6.981937 47 H 10.746604 5.075064 13.187782 3.407519 10.795537 48 H 9.384199 5.896528 11.128784 3.407726 8.735315 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072623 7.511675 8.386585 33 H 5.709754 4.911541 6.804949 6.148329 6.998965 34 H 7.048158 6.464139 8.264017 7.770529 8.588490 35 H 6.211561 4.667541 7.149913 5.852184 7.001069 36 H 7.676295 6.349150 8.732419 7.586827 8.698707 37 H 6.506707 5.546917 7.603081 6.796120 7.734603 38 H 6.924810 5.236880 7.774022 6.310372 7.511388 39 H 8.794847 7.002198 9.678302 8.076354 9.363720 40 H 11.139577 10.224109 12.374195 11.553798 12.569795 41 H 11.209326 9.477711 12.141184 10.556065 11.849051 42 H 9.172714 8.486647 10.285253 9.676560 10.519749 43 H 2.924133 4.318466 4.259327 5.319254 5.300017 44 H 9.621294 8.125472 10.326231 8.943035 10.019288 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314864 3.267286 0.000000 34 H 9.949073 2.606440 1.780764 0.000000 35 H 8.242566 3.058884 4.237515 4.730084 0.000000 36 H 9.976735 2.501385 4.709215 4.529979 1.776824 37 H 9.043385 2.479273 4.850791 4.872646 1.774743 38 H 8.676853 4.031684 2.579979 3.457965 3.467099 39 H 10.511520 4.295906 4.523060 4.587541 3.519190 40 H 13.926513 4.492674 6.144100 4.649956 6.461714 41 H 12.992842 5.783566 6.598873 6.127112 5.550936 42 H 11.790295 4.886874 3.595788 2.547121 6.814291 43 H 6.634987 5.148144 4.651367 5.356387 5.914033 44 H 10.994465 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913877 7.067258 6.678369 46 H 4.599323 5.561075 4.423994 5.957798 3.807825 47 H 2.672071 8.952576 7.694215 9.104383 8.170292 48 H 2.674057 8.040051 6.640299 8.296616 6.069032 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972030 4.807057 0.000000 39 H 3.126644 4.676647 2.427349 0.000000 40 H 4.968834 6.162085 6.053184 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391022 7.161943 4.508363 5.347409 4.613588 43 H 6.816734 5.600446 6.645082 8.327414 9.339353 44 H 7.239611 8.323977 3.672052 4.670919 7.088259 45 H 7.989387 6.720069 7.451820 9.301081 11.178756 46 H 5.514453 4.931986 4.326731 5.982564 9.464901 47 H 9.719780 8.518037 8.804428 10.736530 13.278706 48 H 7.830866 7.208528 6.397951 8.050641 11.895030 41 42 43 44 45 41 H 0.000000 42 H 6.216485 0.000000 43 H 10.468838 7.588587 0.000000 44 H 5.794840 4.163030 9.281450 0.000000 45 H 11.648708 9.217480 2.264310 10.098751 0.000000 46 H 8.457018 7.930469 4.785619 7.373332 4.294283 47 H 13.193133 11.100778 4.711444 11.255820 2.455789 48 H 10.499111 10.081509 6.340756 8.909009 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757871 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982279808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2614. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2312 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000246 -0.000001363 -0.000000911 2 9 0.000000163 -0.000001163 -0.000000326 3 9 -0.000000016 0.000000364 -0.000000127 4 8 -0.000000073 0.000000623 0.000000253 5 7 -0.000000008 -0.000000544 0.000001239 6 7 0.000000035 -0.000000055 -0.000000573 7 7 -0.000000206 0.000000134 0.000001650 8 7 -0.000000143 -0.000000581 0.000002242 9 7 -0.000000151 0.000001395 0.000000069 10 6 0.000000006 -0.000000011 0.000000010 11 6 0.000000120 -0.000000211 -0.000000751 12 6 0.000000012 -0.000000659 0.000000575 13 6 0.000000017 0.000000076 0.000000017 14 6 0.000000082 0.000000465 -0.000001258 15 6 0.000000144 -0.000000447 -0.000000777 16 6 0.000000087 -0.000000496 -0.000000155 17 6 -0.000000132 0.000000755 0.000000058 18 6 0.000000144 -0.000000432 -0.000000619 19 6 0.000000037 -0.000000418 -0.000000248 20 6 -0.000000092 0.000000863 0.000000079 21 6 -0.000000132 -0.000000874 0.000001662 22 6 0.000000205 -0.000001158 -0.000000835 23 6 -0.000000026 0.000000269 -0.000000085 24 6 0.000000043 -0.000000058 -0.000000491 25 6 -0.000000259 0.000000016 0.000002267 26 6 0.000000107 -0.000000389 -0.000000594 27 6 -0.000000031 0.000000673 -0.000000251 28 6 0.000000057 -0.000000011 -0.000000488 29 6 -0.000000074 0.000001047 -0.000000088 30 6 -0.000000042 0.000000698 -0.000000191 31 6 -0.000000178 0.000001058 -0.000000020 32 1 0.000000158 -0.000000649 -0.000000949 33 1 0.000000010 -0.000000656 0.000000623 34 1 0.000000079 -0.000001164 0.000000392 35 1 0.000000017 0.000000906 -0.000001087 36 1 0.000000060 0.000000634 -0.000001302 37 1 0.000000160 0.000000304 -0.000001823 38 1 -0.000000167 0.000000659 0.000000776 39 1 -0.000000153 0.000001208 0.000000239 40 1 0.000000138 -0.000000872 -0.000000355 41 1 -0.000000166 0.000001387 0.000000192 42 1 -0.000000005 -0.000001465 0.000001516 43 1 0.000000265 -0.000001578 -0.000000859 44 1 -0.000000330 0.000000432 0.000002674 45 1 0.000000187 -0.000000956 -0.000000766 46 1 -0.000000083 0.000000937 -0.000000181 47 1 0.000000075 -0.000000298 -0.000000513 48 1 -0.000000186 0.000001605 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002674 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000011 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= 2.77D-11 DEPred=-2.64D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-9.78794327D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.288469D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721274 2.571818 2 9 0 -3.563301 -1.081496 1.750263 3 9 0 -7.003154 -1.086603 -1.416441 4 8 0 -0.861110 0.262997 -1.266429 5 7 0 -2.108777 2.032587 0.713255 6 7 0 1.543376 -1.030786 0.240100 7 7 0 -1.804665 2.730426 -0.400549 8 7 0 -3.487943 3.731875 0.714487 9 7 0 8.626431 0.976650 -1.667266 10 6 0 -1.548771 -0.219167 -0.143088 11 6 0 -0.888392 -1.573949 0.260457 12 6 0 -1.411867 0.799739 1.011132 13 6 0 -3.027572 -0.455757 -0.472381 14 6 0 -0.801927 -2.522876 -0.935997 15 6 0 0.473205 -1.397054 0.874662 16 6 0 -3.961895 -0.872434 0.475513 17 6 0 -3.506029 -0.265238 -1.770077 18 6 0 2.642914 -0.977253 1.065332 19 6 0 -5.298928 -1.091079 0.190679 20 6 0 -4.839364 -0.472342 -2.107382 21 6 0 -3.115083 2.640413 1.360343 22 6 0 2.394472 -1.319084 2.371411 23 6 0 -5.715847 -0.882082 -1.115273 24 6 0 3.936041 -0.568145 0.499414 25 6 0 -2.661428 3.737619 -0.355499 26 6 0 5.118842 -0.609074 1.251254 27 6 0 3.995097 -0.122688 -0.828440 28 6 0 6.325091 -0.212481 0.699462 29 6 0 5.196973 0.275529 -1.390832 30 6 0 6.371527 0.234068 -0.628591 31 6 0 7.614813 0.643515 -1.202003 32 1 0 -1.536546 -2.017192 1.023378 33 1 0 -0.351208 1.024844 1.150440 34 1 0 -1.821690 0.405578 1.941207 35 1 0 -0.139627 -2.106782 -1.696431 36 1 0 -1.790445 -2.680099 -1.375167 37 1 0 -0.406730 -3.491420 -0.618865 38 1 0 -1.041922 1.220475 -1.327651 39 1 0 -2.795746 0.047112 -2.527379 40 1 0 -5.987951 -1.412719 0.962354 41 1 0 -5.199586 -0.321592 -3.118689 42 1 0 -3.531503 2.262197 2.283739 43 1 0 3.077077 -1.351417 3.208466 44 1 0 -2.680741 4.500097 -1.121966 45 1 0 5.103978 -0.961223 2.277592 46 1 0 3.079645 -0.093531 -1.408877 47 1 0 7.235629 -0.248711 1.287999 48 1 0 5.233703 0.620644 -2.418710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608810 4.267310 6.290360 0.000000 5 N 5.067118 3.590062 6.182223 2.933815 0.000000 6 N 2.560281 5.325534 8.705769 3.118502 4.790235 7 N 5.927968 4.716943 6.528862 2.779973 1.349082 8 N 7.147266 4.924130 6.333664 4.780941 2.188533 9 N 9.349038 12.825951 15.767176 9.522783 11.046563 10 C 3.857084 2.895984 5.667818 1.402589 2.473323 11 C 2.832666 3.101156 6.359230 2.388828 3.834250 12 C 3.665061 2.951953 6.380743 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905474 14 C 3.915696 4.113241 6.383488 2.806025 5.017981 15 C 1.748712 4.142419 7.825693 3.020006 4.295943 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246786 3.614188 3.609651 2.743773 3.660499 18 C 2.536637 6.244765 9.960812 4.387882 5.635748 19 C 6.524276 2.333409 2.342486 4.863221 4.495269 20 C 7.390012 4.108629 2.353020 4.132122 4.656906 21 C 5.947535 3.769025 6.059560 4.199099 1.341949 22 C 1.711967 5.994775 10.134951 5.131830 5.853412 23 C 7.483950 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620254 11.117791 5.178962 6.584023 25 C 7.067929 5.335867 6.576420 4.017951 2.086813 26 C 4.704571 8.709294 12.421249 6.546683 7.714032 27 C 4.969549 8.043531 11.056057 4.891148 6.654270 28 C 6.078417 9.981966 13.523433 7.465406 8.727579 29 C 6.287438 9.404807 12.275959 6.059373 7.803103 30 C 6.763992 10.300023 13.462800 7.260765 8.772159 31 C 8.189153 11.689387 14.721557 8.484704 10.007294 32 H 2.771177 2.347684 6.058259 3.301317 4.101748 33 H 3.279900 3.887673 7.436093 2.584892 2.072613 34 H 3.390633 2.298055 6.352005 3.351413 2.058506 35 H 4.375473 4.965124 6.944578 2.514218 5.178660 36 H 4.786857 3.932793 5.450987 3.088252 5.164519 37 H 3.825529 4.624332 7.066264 3.836854 5.931793 38 H 5.200385 4.596736 6.392713 0.976322 2.441926 39 H 6.453556 4.490113 4.496863 2.319356 3.862090 40 H 6.927117 2.570883 2.606847 5.836095 5.194245 41 H 8.345640 5.192454 2.595332 4.753418 5.457019 42 H 5.849649 3.386133 6.079322 4.871498 2.131500 43 H 2.447902 6.803957 11.093734 6.175786 6.676125 44 H 8.004267 6.338991 7.069738 4.613561 3.127905 45 H 4.436945 8.684139 12.658762 7.045643 7.964539 46 H 4.894649 7.421925 10.131589 3.959414 5.995294 47 H 6.780631 10.840853 14.517541 8.505535 9.636004 48 H 7.110596 9.882555 12.395963 6.213084 8.106466 6 7 8 9 10 6 N 0.000000 7 N 5.076074 0.000000 8 N 6.944217 2.253803 0.000000 9 N 7.605097 10.653078 12.649982 0.000000 10 C 3.219772 2.971846 4.484033 10.357984 0.000000 11 C 2.491774 4.450184 5.925839 10.037606 1.560251 12 C 3.560726 2.423776 3.604929 10.390983 1.545683 13 C 4.661744 3.413565 4.376855 11.802345 1.533383 14 C 3.018275 5.374884 7.004333 10.083420 2.548245 15 C 1.296953 4.883744 6.482458 8.864026 2.551788 16 C 5.512577 4.289723 4.634803 12.902580 2.575382 17 C 5.488476 3.707324 4.706410 12.196288 2.545599 18 C 1.375811 5.972994 7.738629 6.862019 4.427775 19 C 6.842748 5.211845 5.178313 14.200108 3.864622 20 C 6.823628 4.730793 5.240680 13.550680 3.840644 21 C 6.036049 2.196824 1.321908 12.239186 3.590382 22 C 2.313000 6.458719 7.928454 7.772942 4.804341 23 C 7.386168 5.372001 5.440605 14.472751 4.330026 24 C 2.450739 6.681782 8.582072 5.392648 5.533331 25 C 6.385358 1.323068 1.352047 11.694419 4.115735 26 C 3.739550 7.862294 9.654465 4.830679 6.822997 27 C 2.824420 6.477699 8.557696 4.833367 5.586903 28 C 4.872928 8.715713 10.576095 3.508789 7.918815 29 C 4.208939 7.485327 9.581569 3.511291 6.877983 30 C 5.066115 8.551838 10.547401 2.591305 7.948098 31 C 6.461059 9.681120 11.682554 1.162248 9.264814 32 H 3.327529 4.963803 6.079073 10.931092 2.143289 33 H 2.940031 2.725274 4.166194 9.409558 2.157530 34 H 4.034920 3.299853 3.917332 11.068443 2.192960 35 H 2.782161 5.277334 7.149382 9.292587 2.821640 36 H 4.055082 5.497624 6.954248 11.043932 2.762718 37 H 3.255067 6.380694 7.965406 10.132166 3.498323 38 H 3.769586 1.929054 4.057151 9.677387 1.932008 39 H 5.258210 3.564522 4.956441 11.492169 2.703829 40 H 7.575514 6.043429 5.725235 15.040085 4.727884 41 H 7.566502 5.313058 5.835543 13.962479 4.710960 42 H 6.385499 3.225927 2.150441 12.848285 3.997235 43 H 3.356522 7.315589 8.669445 7.745191 5.823519 44 H 7.091478 2.102305 2.148093 11.855976 4.950860 45 H 4.102938 8.278289 9.914109 5.632489 7.118245 46 H 2.440839 5.731313 7.891490 5.654987 4.800025 47 H 5.840503 9.667128 11.452902 3.488472 8.900256 48 H 4.838905 7.619894 9.775673 3.493138 7.203172 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899116 3.072689 0.000000 15 C 1.504156 2.897934 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834282 4.483822 17 C 3.561996 3.640716 1.396149 3.620054 4.910189 18 C 3.670694 4.427401 5.898384 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852057 5.820564 20 C 4.736072 4.805315 2.440510 4.677364 6.162067 21 C 4.891703 2.531991 3.599001 6.106016 5.423361 22 C 3.911301 4.563768 6.183126 4.754474 2.436720 23 C 5.067113 5.086685 2.796763 5.183721 6.521457 24 C 4.933953 5.543742 7.031993 5.322566 3.580381 25 C 5.633455 3.472783 4.210953 6.556563 6.140365 26 C 6.164376 6.685250 8.328175 6.595621 4.727016 27 C 5.209637 5.785339 7.039573 5.365063 4.114400 28 C 7.353955 7.809112 9.428929 7.668574 5.973146 29 C 6.571073 7.051312 8.307917 6.635114 5.499453 30 C 7.534306 7.974328 9.425674 7.691143 6.301630 31 C 8.908447 9.295338 10.723857 8.996571 7.712264 32 H 1.094813 2.819715 2.626506 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573189 34 H 2.759437 1.090117 2.832217 4.230137 3.107015 35 H 2.161937 4.171014 3.544631 1.090888 2.736749 36 H 2.170837 4.236392 2.700593 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771427 3.741289 39 H 3.746714 3.873322 2.128294 3.621139 4.934119 40 H 5.150161 5.083099 3.426089 5.633031 6.461770 41 H 5.619023 5.714860 3.426162 5.380446 7.020258 42 H 5.078949 2.872485 3.903514 6.380769 5.604758 43 H 4.946233 5.441173 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010264 7.272323 6.979277 45 H 6.352383 6.867397 8.598835 6.902581 4.858212 46 H 4.552322 5.179581 6.189212 4.603470 3.702331 47 H 8.295289 8.715221 10.415138 8.644089 6.871675 48 H 7.033792 7.480608 8.555437 6.964839 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631921 6.808524 0.000000 19 C 1.384410 2.782277 7.990671 0.000000 20 C 2.757058 1.390845 8.142821 2.423865 0.000000 21 C 3.720230 4.288960 6.806546 4.478987 4.968652 22 C 6.648107 7.285494 1.372740 7.999748 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903831 7.786317 1.469629 9.254913 9.154905 25 C 4.861520 4.328653 7.237736 5.529108 5.053342 26 C 9.117616 9.145221 2.510049 10.482704 10.510233 27 C 8.097909 7.561341 2.478921 9.399748 8.933400 28 C 10.310566 10.136681 3.778513 11.668273 11.514814 29 C 9.417321 8.728030 3.758380 10.701997 10.089639 30 C 10.450981 9.955823 4.270742 11.773986 11.330045 31 C 11.795436 11.172361 5.699779 13.103933 12.536800 32 H 2.737324 3.840780 4.307101 3.963153 4.805915 33 H 4.134278 4.488499 3.602832 5.466096 5.744434 34 H 2.891721 4.130450 4.755214 4.170792 5.125248 35 H 4.566256 3.837886 4.079915 5.586701 4.992775 36 H 3.377553 2.988434 5.339512 4.157681 3.834871 37 H 4.549281 4.619437 4.296264 5.509138 5.565857 38 H 4.019690 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598174 3.866425 2.150025 40 H 2.152632 3.865596 8.642457 1.083369 3.409815 41 H 3.841040 2.165656 8.912952 3.399102 1.084079 42 H 3.644288 4.777237 7.078275 4.330029 5.335742 43 H 7.566081 8.324840 2.218450 8.906866 9.576067 44 H 5.749555 4.879505 7.945247 6.311829 5.509614 45 H 9.243670 9.539405 2.743478 10.610962 10.878284 46 H 7.330819 6.597807 2.663345 8.588025 7.958776 47 H 11.244274 11.168496 4.655468 12.610662 12.545281 48 H 9.755246 8.808429 4.626447 10.985227 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029972 8.838847 0.000000 24 C 7.794511 2.538645 9.791052 0.000000 25 C 2.086570 7.653000 5.590024 7.924460 0.000000 26 C 8.852604 3.030027 11.093488 1.402127 9.055826 27 C 7.936004 3.772587 9.744813 1.401826 7.709407 28 C 9.883959 4.412454 12.195319 2.423649 9.872879 29 C 9.069285 4.954925 10.977506 2.423791 8.649419 30 C 9.987099 5.218167 12.148550 2.801346 9.692457 31 C 11.210882 6.623673 13.417953 4.230402 10.765276 32 H 4.929363 4.213959 4.829995 5.685375 6.023662 33 H 3.208291 3.810974 6.127738 4.619735 3.868348 34 H 2.646651 4.575539 5.115134 6.014845 4.133100 35 H 6.382247 4.856899 5.738629 4.878546 6.504967 36 H 6.127441 5.779510 4.325412 6.384907 6.556328 37 H 6.989408 4.637621 5.936480 5.353106 7.577073 38 H 3.679611 5.651656 5.129467 5.596198 3.147045 39 H 4.684182 7.266567 3.374083 7.406548 4.284266 40 H 4.983939 8.500543 2.161516 9.970618 6.271241 41 H 5.760239 9.423688 2.143443 9.829096 5.527627 42 H 1.081255 6.924626 5.119681 8.182840 3.146343 43 H 7.595599 1.080581 9.809715 2.947931 8.457575 44 H 3.131922 8.474925 6.178978 8.491040 1.081304 45 H 9.020316 2.734647 11.339595 2.163448 9.450599 46 H 7.315579 4.032620 8.835650 2.144818 6.981922 47 H 10.746605 5.075064 13.187782 3.407519 10.795538 48 H 9.384186 5.896528 11.128782 3.407726 8.735300 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133307 8.072623 7.511675 8.386585 33 H 5.709755 4.911533 6.804948 6.148321 6.998960 34 H 7.048159 6.464133 8.264016 7.770523 8.588486 35 H 6.211560 4.667545 7.149913 5.852188 7.001071 36 H 7.676294 6.349154 8.732419 7.586830 8.698709 37 H 6.506705 5.546923 7.603081 6.796126 7.734606 38 H 6.924811 5.236874 7.774022 6.310366 7.511385 39 H 8.794848 7.002197 9.678303 8.076352 9.363719 40 H 11.139577 10.224107 12.374194 11.553796 12.569794 41 H 11.209327 9.477710 12.141184 10.556064 11.849051 42 H 9.172715 8.486639 10.285252 9.676550 10.519743 43 H 2.924134 4.318466 4.259327 5.319253 5.300017 44 H 9.621295 8.125461 10.326229 8.943023 10.019281 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314859 3.267286 0.000000 34 H 9.949069 2.606440 1.780764 0.000000 35 H 8.242568 3.058884 4.237514 4.730084 0.000000 36 H 9.976736 2.501385 4.709214 4.529979 1.776824 37 H 9.043389 2.479273 4.850791 4.872646 1.774744 38 H 8.676849 4.031684 2.579979 3.457965 3.467099 39 H 10.511519 4.295906 4.523060 4.587541 3.519190 40 H 13.926512 4.492674 6.144100 4.649955 6.461715 41 H 12.992842 5.783566 6.598873 6.127112 5.550937 42 H 11.790288 4.886874 3.595787 2.547121 6.814291 43 H 6.634986 5.148144 4.651368 5.356388 5.914033 44 H 10.994456 6.956058 4.761087 5.185180 7.101981 45 H 4.581163 6.839934 5.913881 7.067261 6.678366 46 H 4.599323 5.561076 4.423982 5.957790 3.807832 47 H 2.672071 8.952575 7.694216 9.104383 8.170291 48 H 2.674057 8.040051 6.640289 8.296608 6.069038 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972030 4.807057 0.000000 39 H 3.126644 4.676648 2.427349 0.000000 40 H 4.968835 6.162085 6.053184 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391023 7.161944 4.508363 5.347410 4.613589 43 H 6.816734 5.600446 6.645083 8.327415 9.339353 44 H 7.239610 8.323977 3.672051 4.670919 7.088259 45 H 7.989384 6.720065 7.451823 9.301082 11.178757 46 H 5.514458 4.931996 4.326722 5.982562 9.464898 47 H 9.719779 8.518036 8.804429 10.736531 13.278706 48 H 7.830871 7.208536 6.397943 8.050639 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216486 0.000000 43 H 10.468839 7.588588 0.000000 44 H 5.794840 4.163030 9.281451 0.000000 45 H 11.648709 9.217484 2.264312 10.098756 0.000000 46 H 8.457017 7.930457 4.785618 7.373316 4.294283 47 H 13.193134 11.100779 4.711444 11.255821 2.455789 48 H 10.499110 10.081496 6.340755 8.908992 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757871 0.0627446 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983087747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2789 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2425 764. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000237 -0.000001350 -0.000000882 2 9 0.000000160 -0.000001172 -0.000000320 3 9 0.000000018 0.000000361 -0.000000118 4 8 -0.000000092 0.000000635 0.000000260 5 7 0.000000117 -0.000000522 0.000001099 6 7 0.000000056 -0.000000081 -0.000000550 7 7 -0.000000284 0.000000174 0.000001717 8 7 -0.000000213 -0.000000499 0.000002160 9 7 -0.000000210 0.000001354 0.000000094 10 6 0.000000055 0.000000010 0.000000003 11 6 0.000000142 -0.000000227 -0.000000752 12 6 0.000000002 -0.000000629 0.000000593 13 6 0.000000066 0.000000091 -0.000000004 14 6 0.000000084 0.000000466 -0.000001257 15 6 0.000000148 -0.000000429 -0.000000803 16 6 0.000000084 -0.000000512 -0.000000078 17 6 -0.000000194 0.000000765 -0.000000013 18 6 0.000000161 -0.000000421 -0.000000619 19 6 -0.000000008 -0.000000430 -0.000000281 20 6 -0.000000083 0.000000861 0.000000112 21 6 -0.000000158 -0.000000933 0.000001726 22 6 0.000000223 -0.000001138 -0.000000880 23 6 -0.000000034 0.000000279 -0.000000131 24 6 0.000000022 -0.000000061 -0.000000466 25 6 -0.000000153 -0.000000070 0.000002279 26 6 -0.000000014 -0.000000381 -0.000000591 27 6 -0.000000093 0.000000611 -0.000000169 28 6 0.000000016 -0.000000088 -0.000000205 29 6 -0.000000328 0.000001016 -0.000000243 30 6 -0.000000175 0.000000648 -0.000000122 31 6 0.000000316 0.000001232 -0.000000249 32 1 0.000000149 -0.000000654 -0.000000943 33 1 -0.000000003 -0.000000661 0.000000622 34 1 0.000000074 -0.000001176 0.000000407 35 1 0.000000018 0.000000910 -0.000001090 36 1 0.000000050 0.000000632 -0.000001306 37 1 0.000000161 0.000000304 -0.000001823 38 1 -0.000000166 0.000000650 0.000000778 39 1 -0.000000150 0.000001212 0.000000255 40 1 0.000000139 -0.000000880 -0.000000345 41 1 -0.000000157 0.000001389 0.000000210 42 1 -0.000000034 -0.000001489 0.000001564 43 1 0.000000249 -0.000001578 -0.000000868 44 1 -0.000000338 0.000000442 0.000002679 45 1 0.000000200 -0.000000919 -0.000000776 46 1 -0.000000058 0.000000923 -0.000000194 47 1 0.000000145 -0.000000268 -0.000000497 48 1 -0.000000145 0.000001605 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002679 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000055 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 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.49229309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50023 R13 2.49804 0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94493 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 0.00000 0.00000 -0.00001 -0.00001 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00001 -0.00001 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00001 -0.00001 1.40694 D8 3.10188 -0.00000 0.00000 -0.00001 -0.00001 3.10187 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-3.943133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721197 2.571829 2 9 0 -3.563314 -1.081530 1.750242 3 9 0 -7.003127 -1.086634 -1.416508 4 8 0 -0.861105 0.263059 -1.266391 5 7 0 -2.108828 2.032590 0.713311 6 7 0 1.543390 -1.030769 0.240097 7 7 0 -1.804713 2.730459 -0.400472 8 7 0 -3.488045 3.731835 0.714547 9 7 0 8.626476 0.976504 -1.667324 10 6 0 -1.548774 -0.219138 -0.143069 11 6 0 -0.888380 -1.573919 0.260457 12 6 0 -1.411898 0.799748 1.011173 13 6 0 -3.027567 -0.455742 -0.472385 14 6 0 -0.801905 -2.522827 -0.936010 15 6 0 0.473215 -1.397016 0.874663 16 6 0 -3.961895 -0.872451 0.475490 17 6 0 -3.506010 -0.265206 -1.770083 18 6 0 2.642926 -0.977222 1.065331 19 6 0 -5.298922 -1.091112 0.190635 20 6 0 -4.839338 -0.472325 -2.107409 21 6 0 -3.115169 2.640372 1.360388 22 6 0 2.394477 -1.319020 2.371418 23 6 0 -5.715827 -0.882098 -1.115319 24 6 0 3.936058 -0.568144 0.499405 25 6 0 -2.661505 3.737626 -0.355420 26 6 0 5.118845 -0.608988 1.251273 27 6 0 3.995135 -0.122804 -0.828488 28 6 0 6.325100 -0.212433 0.699468 29 6 0 5.197019 0.275375 -1.390892 30 6 0 6.371559 0.233995 -0.628626 31 6 0 7.614852 0.643402 -1.202051 32 1 0 -1.536530 -2.017179 1.023372 33 1 0 -0.351244 1.024871 1.150493 34 1 0 -1.821721 0.405564 1.941237 35 1 0 -0.139614 -2.106714 -1.696441 36 1 0 -1.790422 -2.680060 -1.375179 37 1 0 -0.406691 -3.491370 -0.618894 38 1 0 -1.041934 1.220534 -1.327599 39 1 0 -2.795723 0.047169 -2.527370 40 1 0 -5.987949 -1.412777 0.962296 41 1 0 -5.199549 -0.321562 -3.118717 42 1 0 -3.531598 2.262123 2.283766 43 1 0 3.077080 -1.351346 3.208475 44 1 0 -2.680824 4.500121 -1.121871 45 1 0 5.103966 -0.961038 2.277645 46 1 0 3.079696 -0.093709 -1.408945 47 1 0 7.235627 -0.248599 1.288027 48 1 0 5.233765 0.620397 -2.418801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429954 0.000000 3 F 8.735258 4.675536 0.000000 4 O 4.608780 4.267309 6.290361 0.000000 5 N 5.067076 3.590055 6.182220 2.933815 0.000000 6 N 2.560281 5.325556 8.705769 3.118508 4.790281 7 N 5.927923 4.716939 6.528862 2.779978 1.349082 8 N 7.147226 4.924106 6.333628 4.780935 2.188533 9 N 9.349042 12.825999 15.767179 9.522812 11.046697 10 C 3.857063 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101157 6.359228 2.388827 3.834250 12 C 3.665021 2.951953 6.380745 2.403894 1.447180 13 C 5.008220 2.370380 4.134545 2.416750 2.905469 14 C 3.915716 4.113231 6.383469 2.806033 5.017981 15 C 1.748713 4.142432 7.825694 3.019995 4.295949 16 C 5.219832 1.351878 3.588121 3.733421 3.453937 17 C 6.246777 3.614188 3.609651 2.743774 3.660496 18 C 2.536637 6.244790 9.960815 4.387876 5.635783 19 C 6.524282 2.333409 2.342486 4.863221 4.495264 20 C 7.390008 4.108629 2.353020 4.132123 4.656903 21 C 5.947497 3.769002 6.059533 4.199093 1.341950 22 C 1.711967 5.994792 10.134956 5.131806 5.853406 23 C 7.483953 3.589502 1.337793 4.990244 4.984951 24 C 3.977823 7.620285 11.117793 5.178967 6.584088 25 C 7.067886 5.335854 6.576403 4.017950 2.086813 26 C 4.704571 8.709315 12.421248 6.546671 7.714052 27 C 4.969551 8.043579 11.056062 4.891188 6.654415 28 C 6.078418 9.981994 13.523432 7.465403 8.727627 29 C 6.287440 9.404858 12.275963 6.059415 7.803260 30 C 6.763995 10.300064 13.462802 7.260786 8.772269 31 C 8.189156 11.689432 14.721560 8.484730 10.007418 32 H 2.771182 2.347687 6.058267 3.301317 4.101742 33 H 3.279852 3.887675 7.436093 2.584887 2.072613 34 H 3.390598 2.298059 6.352013 3.351413 2.058505 35 H 4.375493 4.965113 6.944546 2.514223 5.178662 36 H 4.786873 3.932772 5.450963 3.088271 5.164517 37 H 3.825564 4.624327 7.066251 3.836858 5.931793 38 H 5.200350 4.596734 6.392711 0.976322 2.441928 39 H 6.453542 4.490114 4.496862 2.319359 3.862089 40 H 6.927128 2.570882 2.606849 5.836095 5.194239 41 H 8.345635 5.192454 2.595331 4.753420 5.457017 42 H 5.849616 3.386100 6.079286 4.871489 2.131500 43 H 2.447901 6.803975 11.093741 6.175761 6.676114 44 H 8.004223 6.338979 7.069721 4.613562 3.127904 45 H 4.436946 8.684148 12.658761 7.045613 7.964505 46 H 4.894651 7.421983 10.131597 3.959484 5.995489 47 H 6.780632 10.840874 14.517538 8.505522 9.636024 48 H 7.110599 9.882615 12.395970 6.213145 8.106669 6 7 8 9 10 6 N 0.000000 7 N 5.076117 0.000000 8 N 6.944267 2.253803 0.000000 9 N 7.605097 10.653215 12.650170 0.000000 10 C 3.219789 2.971849 4.484023 10.358023 0.000000 11 C 2.491774 4.450187 5.925832 10.037604 1.560251 12 C 3.560770 2.423776 3.604928 10.391080 1.545683 13 C 4.661753 3.413565 4.376831 11.802370 1.533382 14 C 3.018257 5.374890 7.004320 10.083378 2.548246 15 C 1.296953 4.883747 6.482464 8.864027 2.551787 16 C 5.512590 4.289721 4.634775 12.902612 2.575381 17 C 5.488475 3.707325 4.706384 12.196296 2.545599 18 C 1.375812 5.973020 7.738674 6.862021 4.427784 19 C 6.842757 5.211843 5.178280 14.200132 3.864622 20 C 6.823625 4.730794 5.240648 13.550680 3.840644 21 C 6.036099 2.196824 1.321908 12.239352 3.590372 22 C 2.312999 6.458704 7.928457 7.772946 4.804332 23 C 7.386169 5.372001 5.440570 14.472760 4.330026 24 C 2.450739 6.681842 8.582157 5.392650 5.533350 25 C 6.385403 1.323067 1.352047 11.694589 4.115731 26 C 3.739552 7.862304 9.654501 4.830680 6.822999 27 C 2.824416 6.477851 8.557873 4.833368 5.586950 28 C 4.872930 8.715753 10.576167 3.508790 7.918826 29 C 4.208935 7.485494 9.581771 3.511293 6.878032 30 C 5.066115 8.551948 10.547549 2.591306 7.948130 31 C 6.461059 9.681247 11.682726 1.162248 9.264851 32 H 3.327527 4.963801 6.079058 10.931088 2.143289 33 H 2.940087 2.725270 4.166200 9.409670 2.157530 34 H 4.034961 3.299853 3.917331 11.068538 2.192962 35 H 2.782147 5.277342 7.149371 9.292547 2.821638 36 H 4.055069 5.497634 6.954228 11.043894 2.762721 37 H 3.255033 6.380700 7.965394 10.132089 3.498323 38 H 3.769607 1.929060 4.057149 9.677454 1.932007 39 H 5.258206 3.564526 4.956420 11.492170 2.703830 40 H 7.575525 6.043427 5.725202 15.040113 4.727884 41 H 7.566495 5.313060 5.835512 13.962468 4.710959 42 H 6.385549 3.225927 2.150442 12.848452 3.997221 43 H 3.356522 7.315567 8.669444 7.745199 5.823509 44 H 7.091522 2.102306 2.148092 11.856156 4.950858 45 H 4.102945 8.278243 9.914080 5.632489 7.118231 46 H 2.440831 5.731526 7.891718 5.654988 4.800094 47 H 5.840506 9.667138 11.452942 3.488473 8.900258 48 H 4.838900 7.620117 9.775934 3.493139 7.203236 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072680 0.000000 15 C 1.504156 2.897941 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834268 4.483828 17 C 3.561995 3.640717 1.396149 3.620044 4.910185 18 C 3.670694 4.427432 5.898390 4.273303 2.218158 19 C 4.437437 4.399726 2.449967 4.852040 5.820570 20 C 4.736070 4.805316 2.440510 4.677350 6.162063 21 C 4.891695 2.531991 3.598979 6.106002 5.423369 22 C 3.911301 4.563763 6.183124 4.754480 2.436720 23 C 5.067112 5.086687 2.796763 5.183703 6.521458 24 C 4.933952 5.543796 7.032005 5.322546 3.580381 25 C 5.633452 3.472783 4.210941 6.556560 6.140369 26 C 6.164379 6.685267 8.328176 6.595625 4.727018 27 C 5.209632 5.785453 7.039603 5.365004 4.114397 28 C 7.353957 7.809149 9.428936 7.668566 5.973148 29 C 6.571067 7.051430 8.307948 6.635054 5.499450 30 C 7.534304 7.974410 9.425695 7.691108 6.301630 31 C 8.908446 9.295430 10.723881 8.996532 7.712265 32 H 1.094813 2.819709 2.626512 2.152796 2.108505 33 H 2.798997 1.093196 3.462463 4.140380 2.573199 34 H 2.759438 1.090117 2.832222 4.230136 3.107026 35 H 2.161937 4.171019 3.544615 1.090888 2.736752 36 H 2.170837 4.236393 2.700584 1.093050 3.439774 37 H 2.163770 4.699070 4.013165 1.093083 2.718688 38 H 3.217836 2.404951 2.735696 3.771433 3.741284 39 H 3.746714 3.873324 2.128295 3.621136 4.934112 40 H 5.150160 5.083100 3.426089 5.633013 6.461778 41 H 5.619021 5.714861 3.426162 5.380433 7.020253 42 H 5.078937 2.872484 3.903487 6.380747 5.604766 43 H 4.946233 5.441164 7.184535 5.796175 3.496980 44 H 6.482102 4.455649 5.010254 7.272323 6.979280 45 H 6.352392 6.867372 8.598827 6.902613 4.858219 46 H 4.552313 5.179734 6.189255 4.603380 3.702326 47 H 8.295292 8.715238 10.415139 8.644095 6.871677 48 H 7.033783 7.480757 8.555479 6.964757 6.130228 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631935 6.808521 0.000000 19 C 1.384411 2.782277 7.990682 0.000000 20 C 2.757058 1.390845 8.142817 2.423864 0.000000 21 C 3.720203 4.288938 6.806592 4.478958 4.968627 22 C 6.648115 7.285486 1.372740 7.999758 8.550138 23 C 2.367919 2.385909 8.639042 1.386727 1.385781 24 C 7.903850 7.786317 1.469629 9.254928 9.154902 25 C 4.861506 4.328640 7.237770 5.529092 5.053326 26 C 9.117626 9.145212 2.510049 10.482712 10.510225 27 C 8.097942 7.561354 2.478921 9.399773 8.933405 28 C 10.310581 10.136676 3.778514 11.668285 11.514807 29 C 9.417356 8.728043 3.758380 10.702022 10.089643 30 C 10.451008 9.955827 4.270742 11.774006 11.330044 31 C 11.795467 11.172368 5.699780 13.103956 12.536801 32 H 2.737330 3.840788 4.307101 3.963160 4.805923 33 H 4.134279 4.488498 3.602871 5.466098 5.744432 34 H 2.891727 4.130455 4.755248 4.170800 5.125254 35 H 4.566237 3.837863 4.079911 5.586677 4.992747 36 H 3.377532 2.988430 5.339506 4.157655 3.834859 37 H 4.549273 4.619432 4.296245 5.509128 5.565848 38 H 4.019688 2.911166 4.912681 5.076484 4.230148 39 H 3.350049 1.084237 6.598165 3.866425 2.150024 40 H 2.152632 3.865596 8.642472 1.083369 3.409816 41 H 3.841040 2.165656 8.912944 3.399102 1.084079 42 H 3.644252 4.777211 7.078325 4.329991 5.335711 43 H 7.566090 8.324831 2.218450 8.906878 9.576062 44 H 5.749542 4.879493 7.945278 6.311814 5.509600 45 H 9.243671 9.539391 2.743480 10.610966 10.878273 46 H 7.330862 6.597829 2.663345 8.588055 7.958787 47 H 11.244284 11.168486 4.655469 12.610670 12.545271 48 H 9.755290 8.808450 4.626447 10.985258 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029944 8.838850 0.000000 24 C 7.794592 2.538646 9.791057 0.000000 25 C 2.086570 7.652991 5.590007 7.924533 0.000000 26 C 8.852640 3.030026 11.093488 1.402127 9.055847 27 C 7.936167 3.772590 9.744824 1.401826 7.709577 28 C 9.884027 4.412455 12.195320 2.423650 9.872934 29 C 9.069466 4.954928 10.977518 2.423792 8.649612 30 C 9.987233 5.218170 12.148557 2.801347 9.692591 31 C 11.211036 6.623677 13.417961 4.230404 10.765432 32 H 4.929346 4.213961 4.830003 5.685373 6.023655 33 H 3.208298 3.810967 6.127739 4.619802 3.868349 34 H 2.646650 4.575541 5.115141 6.014899 4.133099 35 H 6.382237 4.856908 5.738601 4.878529 6.504966 36 H 6.127420 5.779515 4.325390 6.384891 6.556324 37 H 6.989396 4.637630 5.936469 5.353066 7.577070 38 H 3.679608 5.651635 5.129464 5.596223 3.147046 39 H 4.684166 7.266552 3.374083 7.406541 4.284256 40 H 4.983910 8.500558 2.161516 9.970637 6.271224 41 H 5.760215 9.423680 2.143443 9.829086 5.527611 42 H 1.081256 6.924640 5.119645 8.182924 3.146344 43 H 7.595602 1.080581 9.809720 2.947933 8.457561 44 H 3.131922 8.474913 6.178962 8.491111 1.081304 45 H 9.020293 2.734644 11.339593 2.163449 9.450556 46 H 7.315787 4.032624 8.835666 2.144818 6.982150 47 H 10.746644 5.075064 13.187781 3.407519 10.795561 48 H 9.384416 5.896533 11.128797 3.407726 8.735556 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400824 0.000000 31 C 3.717167 3.718732 2.451874 2.452962 1.429059 32 H 6.806538 6.133299 8.072624 7.511668 8.386582 33 H 5.709775 4.911673 6.804992 6.148463 6.999059 34 H 7.048179 6.464238 8.264056 7.770634 8.588566 35 H 6.211570 4.667483 7.149910 5.852124 7.001037 36 H 7.676299 6.349103 8.732414 7.586776 8.698678 37 H 6.506704 5.546823 7.603060 6.796022 7.734540 38 H 6.924805 5.236959 7.774033 6.310456 7.511438 39 H 8.794832 7.002203 9.678290 8.076359 9.363717 40 H 11.139590 10.224134 12.374211 11.553824 12.569818 41 H 11.209313 9.477705 12.141169 10.556057 11.849040 42 H 9.172758 8.486797 10.285326 9.676727 10.519879 43 H 2.924131 4.318473 4.259328 5.319261 5.300023 44 H 9.621312 8.125635 10.326283 8.943224 10.019419 45 H 1.085173 3.402969 2.131248 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406917 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314967 3.267282 0.000000 34 H 9.949158 2.606434 1.780764 0.000000 35 H 8.242531 3.058884 4.237528 4.730088 0.000000 36 H 9.976701 2.501383 4.709221 4.529975 1.776824 37 H 9.043316 2.479276 4.850797 4.872646 1.774743 38 H 8.676911 4.031684 2.579976 3.457967 3.467103 39 H 10.511519 4.295913 4.523058 4.587546 3.519172 40 H 13.926538 4.492679 6.144102 4.649962 6.461691 41 H 12.992831 5.783574 6.598871 6.127118 5.550908 42 H 11.790443 4.886852 3.595797 2.547119 6.814275 43 H 6.634993 5.148146 4.651354 5.356386 5.914043 44 H 10.994619 6.956053 4.761086 5.185179 7.101982 45 H 4.581163 6.839943 5.913850 7.067242 6.678403 46 H 4.599324 5.561065 4.424171 5.957926 3.807729 47 H 2.672072 8.952578 7.694235 9.104404 8.170302 48 H 2.674058 8.040041 6.640465 8.296745 6.068949 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972044 4.807061 0.000000 39 H 3.126652 4.676646 2.427347 0.000000 40 H 4.968805 6.162074 6.053182 4.949699 0.000000 41 H 4.497175 6.266441 4.782461 2.502805 4.297324 42 H 6.390990 7.161925 4.508359 5.347389 4.613549 43 H 6.816739 5.600457 6.645058 8.327399 9.339370 44 H 7.239612 8.323977 3.672053 4.670911 7.088243 45 H 7.989415 6.720109 7.451786 9.301061 11.178765 46 H 5.514381 4.931853 4.326855 5.982580 9.464930 47 H 9.719786 8.518036 8.804423 10.736513 13.278719 48 H 7.830796 7.208401 6.398068 8.050655 11.895061 41 42 43 44 45 41 H 0.000000 42 H 6.216456 0.000000 43 H 10.468830 7.588601 0.000000 44 H 5.794826 4.163030 9.281434 0.000000 45 H 11.648694 9.217471 2.264300 10.098709 0.000000 46 H 8.457017 7.930653 4.785627 7.373552 4.294284 47 H 13.193117 11.100827 4.711442 11.255840 2.455787 48 H 10.499105 10.081716 6.340765 8.909265 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301533 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757884 0.0627440 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6971334440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000003 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 723. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 -0.000001470 -0.000001173 2 9 0.000000125 -0.000001105 -0.000000511 3 9 -0.000000104 0.000000347 -0.000000095 4 8 -0.000000203 0.000000566 0.000000070 5 7 -0.000000657 -0.000000696 0.000001695 6 7 0.000000336 0.000000019 -0.000000741 7 7 0.000000253 0.000000028 0.000001453 8 7 0.000000015 -0.000000721 0.000002413 9 7 -0.000000021 0.000001455 -0.000000003 10 6 0.000000029 -0.000000182 0.000000173 11 6 -0.000000101 0.000000028 -0.000000627 12 6 -0.000000040 -0.000000502 0.000000462 13 6 -0.000000217 0.000000099 -0.000000274 14 6 0.000000168 0.000000285 -0.000001393 15 6 0.000000087 -0.000000596 -0.000000371 16 6 -0.000000119 -0.000000581 -0.000000074 17 6 0.000000148 0.000000735 0.000000432 18 6 -0.000000260 -0.000000538 -0.000000859 19 6 0.000000459 -0.000000351 -0.000000001 20 6 -0.000000283 0.000000823 0.000000105 21 6 0.000000279 -0.000001022 0.000001689 22 6 0.000000352 -0.000001118 -0.000000550 23 6 0.000000042 0.000000322 -0.000000265 24 6 0.000000204 -0.000000016 -0.000000507 25 6 -0.000000763 0.000000313 0.000002255 26 6 0.000000361 -0.000000428 -0.000000570 27 6 -0.000000009 0.000000822 -0.000000447 28 6 0.000000081 0.000000021 -0.000000622 29 6 0.000000265 0.000001057 0.000000125 30 6 0.000000141 0.000000792 -0.000000442 31 6 -0.000000908 0.000000834 0.000000353 32 1 0.000000244 -0.000000630 -0.000001016 33 1 -0.000000008 -0.000000585 0.000000696 34 1 0.000000089 -0.000001225 0.000000296 35 1 0.000000013 0.000000931 -0.000001062 36 1 0.000000100 0.000000671 -0.000001259 37 1 0.000000124 0.000000357 -0.000001788 38 1 -0.000000053 0.000000710 0.000000801 39 1 -0.000000117 0.000001191 0.000000249 40 1 0.000000094 -0.000000878 -0.000000416 41 1 -0.000000210 0.000001397 0.000000117 42 1 0.000000048 -0.000001323 0.000001283 43 1 0.000000312 -0.000001513 -0.000000837 44 1 -0.000000248 0.000000436 0.000002559 45 1 0.000000138 -0.000000984 -0.000000772 46 1 -0.000000087 0.000000929 -0.000000150 47 1 0.000000004 -0.000000300 -0.000000549 48 1 -0.000000240 0.000001597 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000000749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000757 RMS 0.000000101 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= 5.32D-11 DEPred=-3.94D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.33980776D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41128 0.58872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54939 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50023 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 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0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 -0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 -0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.313695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721250 2.571819 2 9 0 -3.563304 -1.081513 1.750255 3 9 0 -7.003146 -1.086611 -1.416462 4 8 0 -0.861109 0.263018 -1.266417 5 7 0 -2.108793 2.032587 0.713276 6 7 0 1.543381 -1.030781 0.240097 7 7 0 -1.804681 2.730437 -0.400521 8 7 0 -3.487973 3.731863 0.714513 9 7 0 8.626447 0.976600 -1.667285 10 6 0 -1.548772 -0.219158 -0.143082 11 6 0 -0.888388 -1.573940 0.260455 12 6 0 -1.411877 0.799740 1.011146 13 6 0 -3.027571 -0.455752 -0.472383 14 6 0 -0.801919 -2.522859 -0.936005 15 6 0 0.473208 -1.397044 0.874660 16 6 0 -3.961895 -0.872442 0.475504 17 6 0 -3.506024 -0.265224 -1.770079 18 6 0 2.642917 -0.977243 1.065330 19 6 0 -5.298926 -1.091091 0.190664 20 6 0 -4.839357 -0.472332 -2.107390 21 6 0 -3.115109 2.640400 1.360362 22 6 0 2.394472 -1.319064 2.371412 23 6 0 -5.715841 -0.882086 -1.115288 24 6 0 3.936046 -0.568144 0.499410 25 6 0 -2.661452 3.737622 -0.355468 26 6 0 5.118840 -0.609031 1.251265 27 6 0 3.995112 -0.122740 -0.828461 28 6 0 6.325091 -0.212451 0.699469 29 6 0 5.196991 0.275463 -1.390857 30 6 0 6.371538 0.234043 -0.628603 31 6 0 7.614826 0.643477 -1.202019 32 1 0 -1.536541 -2.017190 1.023372 33 1 0 -0.351220 1.024850 1.150459 34 1 0 -1.821701 0.405570 1.941217 35 1 0 -0.139623 -2.106758 -1.696438 36 1 0 -1.790437 -2.680085 -1.375175 37 1 0 -0.406717 -3.491403 -0.618880 38 1 0 -1.041926 1.220495 -1.327633 39 1 0 -2.795740 0.047136 -2.527375 40 1 0 -5.987950 -1.412741 0.962334 41 1 0 -5.199576 -0.321576 -3.118697 42 1 0 -3.531531 2.262173 2.283753 43 1 0 3.077077 -1.351395 3.208468 44 1 0 -2.680767 4.500107 -1.121929 45 1 0 5.103969 -0.961134 2.277619 46 1 0 3.079667 -0.093614 -1.408908 47 1 0 7.235623 -0.248648 1.288018 48 1 0 5.233729 0.620537 -2.418749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608800 4.267310 6.290360 0.000000 5 N 5.067102 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325541 8.705770 3.118505 4.790250 7 N 5.927951 4.716943 6.528862 2.779975 1.349082 8 N 7.147250 4.924126 6.333656 4.780940 2.188533 9 N 9.349040 12.825967 15.767178 9.522794 11.046608 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665046 2.951954 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905473 14 C 3.915703 4.113237 6.383483 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453942 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244772 9.960813 4.387880 5.635758 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947520 3.769022 6.059554 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131822 5.853407 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620263 11.117792 5.178964 6.584043 25 C 7.067913 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709297 12.421248 6.546677 7.714030 27 C 4.969550 8.043549 11.056060 4.891165 6.654326 28 C 6.078417 9.981973 13.523432 7.465403 8.727588 29 C 6.287439 9.404826 12.275962 6.059391 7.803163 30 C 6.763993 10.300036 13.462801 7.260773 8.772196 31 C 8.189154 11.689402 14.721559 8.484714 10.007335 32 H 2.771179 2.347684 6.058262 3.301317 4.101746 33 H 3.279881 3.887673 7.436093 2.584891 2.072613 34 H 3.390620 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932785 5.450981 3.088258 5.164519 37 H 3.825542 4.624328 7.066260 3.836855 5.931793 38 H 5.200372 4.596736 6.392713 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849636 3.386128 6.079314 4.871496 2.131500 43 H 2.447902 6.803961 11.093736 6.175778 6.676119 44 H 8.004250 6.338990 7.069734 4.613562 3.127904 45 H 4.436945 8.684137 12.658760 7.045629 7.964513 46 H 4.894650 7.421949 10.131595 3.959445 5.995374 47 H 6.780631 10.840856 14.517539 8.505528 9.635999 48 H 7.110598 9.882578 12.395968 6.213110 8.106546 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944233 2.253803 0.000000 9 N 7.605097 10.653124 12.650043 0.000000 10 C 3.219778 2.971847 4.484031 10.357997 0.000000 11 C 2.491774 4.450184 5.925838 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391016 1.545683 13 C 4.661747 3.413565 4.376850 11.802354 1.533383 14 C 3.018269 5.374885 7.004330 10.083406 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634798 12.902591 2.575382 17 C 5.488476 3.707323 4.706403 12.196292 2.545599 18 C 1.375811 5.973001 7.738641 6.862020 4.427778 19 C 6.842751 5.211845 5.178306 14.200117 3.864622 20 C 6.823628 4.730792 5.240672 13.550681 3.840644 21 C 6.036065 2.196824 1.321908 12.239240 3.590379 22 C 2.313000 6.458712 7.928451 7.772943 4.804337 23 C 7.386169 5.372001 5.440597 14.472755 4.330026 24 C 2.450739 6.681801 8.582097 5.392649 5.533337 25 C 6.385372 1.323068 1.352047 11.694475 4.115734 26 C 3.739551 7.862289 9.654465 4.830679 6.822995 27 C 2.824419 6.477758 8.557763 4.833367 5.586922 28 C 4.872929 8.715719 10.576108 3.508789 7.918817 29 C 4.208937 7.485391 9.581643 3.511292 6.878002 30 C 5.066115 8.551875 10.547448 2.591306 7.948109 31 C 6.461059 9.681163 11.682610 1.162248 9.264827 32 H 3.327528 4.963802 6.079070 10.931090 2.143289 33 H 2.940049 2.725273 4.166195 9.409597 2.157530 34 H 4.034934 3.299853 3.917332 11.068476 2.192961 35 H 2.782156 5.277336 7.149380 9.292573 2.821639 36 H 4.055077 5.497627 6.954243 11.043919 2.762719 37 H 3.255056 6.380696 7.965403 10.132140 3.498323 38 H 3.769593 1.929056 4.057151 9.677411 1.932008 39 H 5.258210 3.564521 4.956434 11.492171 2.703829 40 H 7.575518 6.043430 5.725230 15.040095 4.727884 41 H 7.566501 5.313057 5.835534 13.962477 4.710960 42 H 6.385515 3.225927 2.150441 12.848339 3.997232 43 H 3.356522 7.315580 8.669440 7.745194 5.823515 44 H 7.091492 2.102305 2.148093 11.856036 4.950860 45 H 4.102942 8.278259 9.914080 5.632488 7.118236 46 H 2.440835 5.731401 7.891583 5.654988 4.800055 47 H 5.840504 9.667120 11.452899 3.488472 8.900254 48 H 4.838903 7.619983 9.775774 3.493138 7.203198 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598996 6.106012 5.423364 22 C 3.911301 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543759 7.031997 5.322560 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164378 6.685250 8.328174 6.595626 4.727017 27 C 5.209635 5.785383 7.039586 5.365039 4.114399 28 C 7.353956 7.809120 9.428930 7.668575 5.973147 29 C 6.571071 7.051357 8.307930 6.635091 5.499452 30 C 7.534306 7.974356 9.425682 7.691131 6.301630 31 C 8.908447 9.295370 10.723866 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735698 3.771429 3.741288 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078947 2.872485 3.903508 6.380764 5.604761 43 H 4.946233 5.441168 7.184536 5.796171 3.496981 44 H 6.482102 4.455649 5.010262 7.272323 6.979277 45 H 6.352388 6.867378 8.598829 6.902599 4.858215 46 H 4.552318 5.179644 6.189231 4.603431 3.702329 47 H 8.295291 8.715219 10.415136 8.644096 6.871676 48 H 7.033788 7.480667 8.555456 6.964806 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384411 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720225 4.288954 6.806559 4.478981 4.968646 22 C 6.648108 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903837 7.786318 1.469629 9.254918 9.154905 25 C 4.861518 4.328649 7.237745 5.529105 5.053337 26 C 9.117617 9.145217 2.510049 10.482705 10.510230 27 C 8.097922 7.561348 2.478921 9.399758 8.933405 28 C 10.310569 10.136679 3.778514 11.668276 11.514812 29 C 9.417335 8.728037 3.758380 10.702007 10.089643 30 C 10.450990 9.955826 4.270742 11.773993 11.330046 31 C 11.795447 11.172365 5.699779 13.103941 12.536802 32 H 2.737325 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602844 5.466096 5.744433 34 H 2.891722 4.130450 4.755225 4.170794 5.125249 35 H 4.566250 3.837881 4.079914 5.586693 4.992768 36 H 3.377546 2.988434 5.339510 4.157673 3.834869 37 H 4.549277 4.619436 4.296259 5.509134 5.565855 38 H 4.019690 2.911168 4.912677 5.076486 4.230150 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644281 4.777231 7.078289 4.330021 5.335735 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749553 4.879501 7.945255 6.311827 5.509610 45 H 9.243666 9.539398 2.743479 10.610960 10.878279 46 H 7.330838 6.597819 2.663345 8.588039 7.958784 47 H 11.244274 11.168492 4.655468 12.610662 12.545277 48 H 9.755265 8.808441 4.626447 10.985241 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029966 8.838847 0.000000 24 C 7.794535 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590020 7.924482 0.000000 26 C 8.852605 3.030026 11.093487 1.402127 9.055822 27 C 7.936065 3.772589 9.744819 1.401826 7.709472 28 C 9.883972 4.412454 12.195319 2.423650 9.872888 29 C 9.069352 4.954926 10.977512 2.423792 8.649491 30 C 9.987142 5.218168 12.148553 2.801346 9.692501 31 C 11.210932 6.623675 13.417957 4.230403 10.765327 32 H 4.929359 4.213960 4.829998 5.685374 6.023660 33 H 3.208292 3.810969 6.127738 4.619756 3.868348 34 H 2.646650 4.575538 5.115135 6.014863 4.133100 35 H 6.382245 4.856903 5.738621 4.878540 6.504967 36 H 6.127436 5.779513 4.325406 6.384902 6.556327 37 H 6.989406 4.637625 5.936477 5.353093 7.577072 38 H 3.679610 5.651648 5.129466 5.596206 3.147045 39 H 4.684177 7.266562 3.374083 7.406547 4.284262 40 H 4.983934 8.500546 2.161516 9.970624 6.271239 41 H 5.760232 9.423686 2.143443 9.829094 5.527621 42 H 1.081255 6.924627 5.119673 8.182865 3.146343 43 H 7.595596 1.080581 9.809716 2.947932 8.457567 44 H 3.131922 8.474918 6.178974 8.491061 1.081304 45 H 9.020291 2.734645 11.339593 2.163449 9.450567 46 H 7.315664 4.032622 8.835659 2.144818 6.982016 47 H 10.746603 5.075064 13.187780 3.407519 10.795531 48 H 9.384275 5.896530 11.128790 3.407726 8.735401 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400824 0.000000 31 C 3.717166 3.718732 2.451874 2.452961 1.429058 32 H 6.806537 6.133304 8.072624 7.511672 8.386584 33 H 5.709754 4.911588 6.804957 6.148375 6.998994 34 H 7.048160 6.464174 8.264025 7.770565 8.588513 35 H 6.211567 4.667520 7.149915 5.852162 7.001060 36 H 7.676299 6.349133 8.732420 7.586809 8.698698 37 H 6.506712 5.546884 7.603079 6.796086 7.734584 38 H 6.924804 5.236908 7.774022 6.310402 7.511403 39 H 8.794842 7.002202 9.678298 8.076358 9.363720 40 H 11.139579 10.224118 12.374198 11.553807 12.569802 41 H 11.209322 9.477711 12.141180 10.556065 11.849049 42 H 9.172718 8.486698 10.285267 9.676615 10.519786 43 H 2.924132 4.318469 4.259327 5.319256 5.300019 44 H 9.621289 8.125528 10.326237 8.943098 10.019326 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314896 3.267284 0.000000 34 H 9.949099 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501384 4.709216 4.529977 1.776824 37 H 9.043365 2.479274 4.850792 4.872645 1.774743 38 H 8.676871 4.031684 2.579979 3.457966 3.467100 39 H 10.511521 4.295909 4.523059 4.587542 3.519187 40 H 13.926521 4.492675 6.144100 4.649957 6.461707 41 H 12.992840 5.783569 6.598872 6.127112 5.550930 42 H 11.790338 4.886869 3.595789 2.547121 6.814288 43 H 6.634989 5.148145 4.651361 5.356386 5.914036 44 H 10.994510 6.956057 4.761087 5.185180 7.101981 45 H 4.581163 6.839939 5.913857 7.067245 6.678385 46 H 4.599324 5.561071 4.424060 5.957846 3.807787 47 H 2.672071 8.952577 7.694213 9.104383 8.170299 48 H 2.674057 8.040047 6.640359 8.296662 6.069001 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676649 2.427348 0.000000 40 H 4.968825 6.162080 6.053184 4.949699 0.000000 41 H 4.497183 6.266449 4.782463 2.502806 4.297323 42 H 6.391015 7.161939 4.508362 5.347404 4.613582 43 H 6.816736 5.600451 6.645074 8.327410 9.339357 44 H 7.239611 8.323977 3.672052 4.670915 7.088257 45 H 7.989401 6.720091 7.451803 9.301073 11.178756 46 H 5.514425 4.931936 4.326779 5.982573 9.464912 47 H 9.719786 8.518045 8.804421 10.736524 13.278707 48 H 7.830840 7.208482 6.397994 8.050649 11.895042 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468836 7.588588 0.000000 44 H 5.794835 4.163030 9.281442 0.000000 45 H 11.648704 9.217462 2.264305 10.098722 0.000000 46 H 8.457021 7.930537 4.785622 7.373413 4.294283 47 H 13.193128 11.100780 4.711442 11.255812 2.455788 48 H 10.499112 10.081581 6.340759 8.909099 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978644154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2824 2631. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000440 -0.000001298 -0.000001093 2 9 0.000000230 -0.000001208 -0.000000051 3 9 0.000000131 0.000000379 -0.000000075 4 8 -0.000000139 0.000000575 0.000000228 5 7 -0.000000173 -0.000000457 0.000001313 6 7 0.000000058 -0.000000052 -0.000000957 7 7 -0.000000101 0.000000323 0.000001392 8 7 -0.000000265 -0.000000763 0.000002423 9 7 -0.000000146 0.000001363 0.000000063 10 6 0.000000113 -0.000000018 0.000000042 11 6 0.000000115 -0.000000185 -0.000000858 12 6 0.000000085 -0.000000783 0.000000561 13 6 0.000000171 0.000000154 -0.000000116 14 6 0.000000080 0.000000458 -0.000001283 15 6 -0.000000144 -0.000000484 -0.000000420 16 6 -0.000000096 -0.000000494 -0.000000324 17 6 -0.000000208 0.000000766 0.000000004 18 6 0.000000215 -0.000000474 -0.000000300 19 6 -0.000000083 -0.000000426 -0.000000321 20 6 -0.000000125 0.000000825 0.000000201 21 6 -0.000000263 -0.000000781 0.000001802 22 6 0.000000058 -0.000001202 -0.000000625 23 6 -0.000000059 0.000000275 -0.000000172 24 6 0.000000190 -0.000000040 -0.000000474 25 6 -0.000000034 -0.000000124 0.000002202 26 6 0.000000253 -0.000000364 -0.000000540 27 6 -0.000000041 0.000000701 -0.000000365 28 6 0.000000013 0.000000029 -0.000000577 29 6 0.000000145 0.000001058 -0.000000069 30 6 0.000000092 0.000000722 -0.000000229 31 6 -0.000000405 0.000001016 0.000000081 32 1 0.000000172 -0.000000677 -0.000000926 33 1 0.000000016 -0.000000629 0.000000636 34 1 0.000000066 -0.000001174 0.000000396 35 1 0.000000015 0.000000910 -0.000001081 36 1 0.000000063 0.000000638 -0.000001298 37 1 0.000000161 0.000000297 -0.000001812 38 1 -0.000000149 0.000000705 0.000000805 39 1 -0.000000152 0.000001205 0.000000274 40 1 0.000000159 -0.000000878 -0.000000358 41 1 -0.000000150 0.000001388 0.000000217 42 1 0.000000011 -0.000001448 0.000001439 43 1 0.000000223 -0.000001560 -0.000000956 44 1 -0.000000336 0.000000468 0.000002639 45 1 0.000000155 -0.000000932 -0.000000790 46 1 -0.000000167 0.000000914 -0.000000221 47 1 0.000000021 -0.000000280 -0.000000527 48 1 -0.000000213 0.000001564 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002639 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000069 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -2.09D-11 DEPred=-5.31D-11 R= 3.94D-01 Trust test= 3.94D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.84665855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62261 0.37739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 0.00000 -0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 0.00000 -0.00000 2.50024 R13 2.49804 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-0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 -0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01396 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D103 0.00488 -0.00000 -0.00000 0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 -0.00000 -0.00000 -0.00000 -3.12840 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 -0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 -0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.454400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721230 2.571823 2 9 0 -3.563308 -1.081521 1.750249 3 9 0 -7.003139 -1.086619 -1.416479 4 8 0 -0.861108 0.263034 -1.266407 5 7 0 -2.108807 2.032587 0.713289 6 7 0 1.543385 -1.030777 0.240097 7 7 0 -1.804692 2.730446 -0.400502 8 7 0 -3.488000 3.731852 0.714526 9 7 0 8.626458 0.976562 -1.667300 10 6 0 -1.548773 -0.219151 -0.143078 11 6 0 -0.888385 -1.573932 0.260455 12 6 0 -1.411886 0.799743 1.011156 13 6 0 -3.027570 -0.455749 -0.472384 14 6 0 -0.801913 -2.522847 -0.936007 15 6 0 0.473211 -1.397033 0.874661 16 6 0 -3.961895 -0.872446 0.475499 17 6 0 -3.506019 -0.265217 -1.770080 18 6 0 2.642921 -0.977235 1.065331 19 6 0 -5.298924 -1.091100 0.190653 20 6 0 -4.839350 -0.472328 -2.107397 21 6 0 -3.115132 2.640388 1.360372 22 6 0 2.394474 -1.319046 2.371415 23 6 0 -5.715836 -0.882090 -1.115299 24 6 0 3.936051 -0.568144 0.499408 25 6 0 -2.661471 3.737624 -0.355450 26 6 0 5.118842 -0.609013 1.251268 27 6 0 3.995121 -0.122766 -0.828471 28 6 0 6.325095 -0.212443 0.699469 29 6 0 5.197002 0.275428 -1.390871 30 6 0 6.371546 0.234025 -0.628612 31 6 0 7.614836 0.643448 -1.202031 32 1 0 -1.536537 -2.017186 1.023372 33 1 0 -0.351230 1.024858 1.150473 34 1 0 -1.821710 0.405567 1.941224 35 1 0 -0.139619 -2.106741 -1.696439 36 1 0 -1.790431 -2.680075 -1.375177 37 1 0 -0.406707 -3.491391 -0.618885 38 1 0 -1.041928 1.220510 -1.327619 39 1 0 -2.795734 0.047150 -2.527373 40 1 0 -5.987950 -1.412756 0.962319 41 1 0 -5.199567 -0.321568 -3.118704 42 1 0 -3.531558 2.262153 2.283757 43 1 0 3.077077 -1.351374 3.208471 44 1 0 -2.680787 4.500113 -1.121906 45 1 0 5.103968 -0.961095 2.277629 46 1 0 3.079678 -0.093652 -1.408923 47 1 0 7.235624 -0.248627 1.288022 48 1 0 5.233743 0.620481 -2.418769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675536 0.000000 4 O 4.608792 4.267310 6.290360 0.000000 5 N 5.067092 3.590060 6.182220 2.933815 0.000000 6 N 2.560281 5.325546 8.705770 3.118507 4.790263 7 N 5.927940 4.716943 6.528862 2.779976 1.349082 8 N 7.147240 4.924120 6.333644 4.780938 2.188533 9 N 9.349040 12.825979 15.767178 9.522801 11.046642 10 C 3.857071 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665036 2.951953 6.380743 2.403895 1.447180 13 C 5.008223 2.370381 4.134545 2.416750 2.905471 14 C 3.915708 4.113234 6.383479 2.806029 5.017981 15 C 1.748712 4.142425 7.825694 3.020001 4.295947 16 C 5.219831 1.351878 3.588121 3.733421 3.453940 17 C 6.246781 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244779 9.960814 4.387879 5.635768 19 C 6.524279 2.333409 2.342486 4.863221 4.495266 20 C 7.390010 4.108629 2.353020 4.132122 4.656902 21 C 5.947511 3.769015 6.059545 4.199097 1.341949 22 C 1.711967 5.994783 10.134954 5.131816 5.853406 23 C 7.483952 3.589502 1.337793 4.990244 4.984951 24 C 3.977823 7.620272 11.117793 5.178966 6.584061 25 C 7.067902 5.335863 6.576411 4.017951 2.086813 26 C 4.704571 8.709304 12.421248 6.546675 7.714039 27 C 4.969551 8.043561 11.056062 4.891175 6.654361 28 C 6.078418 9.981981 13.523432 7.465403 8.727603 29 C 6.287439 9.404838 12.275963 6.059401 7.803201 30 C 6.763994 10.300047 13.462802 7.260778 8.772224 31 C 8.189154 11.689413 14.721559 8.484720 10.007367 32 H 2.771180 2.347684 6.058264 3.301317 4.101745 33 H 3.279870 3.887674 7.436092 2.584891 2.072613 34 H 3.390612 2.298057 6.352007 3.351413 2.058505 35 H 4.375485 4.965117 6.944562 2.514221 5.178662 36 H 4.786866 3.932780 5.450975 3.088262 5.164518 37 H 3.825551 4.624327 7.066258 3.836857 5.931793 38 H 5.200363 4.596736 6.392713 0.976322 2.441927 39 H 6.453548 4.490114 4.496863 2.319357 3.862088 40 H 6.927123 2.570883 2.606848 5.836095 5.194242 41 H 8.345638 5.192454 2.595331 4.753419 5.457016 42 H 5.849629 3.386118 6.079301 4.871494 2.131500 43 H 2.447901 6.803966 11.093738 6.175771 6.676116 44 H 8.004239 6.338987 7.069729 4.613562 3.127904 45 H 4.436946 8.684141 12.658761 7.045624 7.964510 46 H 4.894650 7.421962 10.131596 3.959461 5.995420 47 H 6.780632 10.840863 14.517539 8.505526 9.636008 48 H 7.110598 9.882593 12.395969 6.213124 8.106595 6 7 8 9 10 6 N 0.000000 7 N 5.076099 0.000000 8 N 6.944246 2.253803 0.000000 9 N 7.605097 10.653158 12.650091 0.000000 10 C 3.219782 2.971848 4.484028 10.358006 0.000000 11 C 2.491774 4.450186 5.925836 10.037604 1.560251 12 C 3.560752 2.423776 3.604928 10.391041 1.545683 13 C 4.661750 3.413566 4.376843 11.802360 1.533383 14 C 3.018264 5.374888 7.004327 10.083394 2.548245 15 C 1.296953 4.883745 6.482461 8.864026 2.551787 16 C 5.512585 4.289724 4.634790 12.902598 2.575382 17 C 5.488476 3.707324 4.706395 12.196293 2.545599 18 C 1.375812 5.973008 7.738653 6.862019 4.427780 19 C 6.842753 5.211845 5.178297 14.200122 3.864622 20 C 6.823628 4.730793 5.240661 13.550681 3.840644 21 C 6.036079 2.196825 1.321908 12.239283 3.590377 22 C 2.313000 6.458707 7.928452 7.772944 4.804335 23 C 7.386169 5.372001 5.440586 14.472757 4.330026 24 C 2.450739 6.681816 8.582120 5.392649 5.533342 25 C 6.385384 1.323068 1.352047 11.694518 4.115734 26 C 3.739552 7.862294 9.654478 4.830679 6.822997 27 C 2.824418 6.477794 8.557805 4.833366 5.586933 28 C 4.872929 8.715731 10.576130 3.508789 7.918820 29 C 4.208937 7.485430 9.581693 3.511291 6.878014 30 C 5.066115 8.551902 10.547486 2.591305 7.948117 31 C 6.461058 9.681194 11.682654 1.162248 9.264836 32 H 3.327527 4.963802 6.079066 10.931089 2.143289 33 H 2.940065 2.725271 4.166197 9.409625 2.157531 34 H 4.034945 3.299853 3.917331 11.068500 2.192961 35 H 2.782152 5.277339 7.149377 9.292562 2.821639 36 H 4.055074 5.497630 6.954237 11.043908 2.762719 37 H 3.255047 6.380698 7.965400 10.132120 3.498323 38 H 3.769598 1.929057 4.057150 9.677426 1.932008 39 H 5.258209 3.564523 4.956428 11.492171 2.703829 40 H 7.575521 6.043430 5.725220 15.040101 4.727884 41 H 7.566500 5.313058 5.835524 13.962473 4.710959 42 H 6.385529 3.225928 2.150441 12.848383 3.997228 43 H 3.356522 7.315573 8.669440 7.745196 5.823513 44 H 7.091503 2.102306 2.148093 11.856080 4.950860 45 H 4.102943 8.278251 9.914079 5.632488 7.118234 46 H 2.440833 5.731450 7.891636 5.654987 4.800070 47 H 5.840505 9.667125 11.452914 3.488472 8.900256 48 H 4.838901 7.620035 9.775836 3.493138 7.203213 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072684 0.000000 15 C 1.504156 2.897938 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834274 4.483825 17 C 3.561996 3.640715 1.396149 3.620050 4.910187 18 C 3.670694 4.427419 5.898388 4.273307 2.218158 19 C 4.437438 4.399725 2.449967 4.852048 5.820568 20 C 4.736072 4.805315 2.440510 4.677358 6.162066 21 C 4.891699 2.531991 3.598990 6.106009 5.423366 22 C 3.911302 4.563764 6.183125 4.754479 2.436720 23 C 5.067113 5.086685 2.796763 5.183712 6.521458 24 C 4.933953 5.543774 7.032000 5.322555 3.580382 25 C 5.633454 3.472783 4.210947 6.556562 6.140367 26 C 6.164378 6.685257 8.328175 6.595626 4.727018 27 C 5.209634 5.785411 7.039593 5.365025 4.114398 28 C 7.353957 7.809131 9.428933 7.668572 5.973147 29 C 6.571069 7.051386 8.307938 6.635076 5.499451 30 C 7.534305 7.974377 9.425687 7.691122 6.301630 31 C 8.908446 9.295393 10.723871 8.996547 7.712264 32 H 1.094813 2.819712 2.626509 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140377 2.573195 34 H 2.759437 1.090117 2.832219 4.230136 3.107022 35 H 2.161937 4.171017 3.544623 1.090888 2.736750 36 H 2.170837 4.236392 2.700588 1.093050 3.439774 37 H 2.163770 4.699069 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771431 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934116 40 H 5.150160 5.083099 3.426089 5.633020 6.461774 41 H 5.619023 5.714859 3.426162 5.380442 7.020256 42 H 5.078943 2.872485 3.903499 6.380758 5.604763 43 H 4.946233 5.441166 7.184536 5.796173 3.496981 44 H 6.482103 4.455649 5.010260 7.272324 6.979278 45 H 6.352390 6.867376 8.598829 6.902605 4.858217 46 H 4.552316 5.179680 6.189241 4.603411 3.702328 47 H 8.295291 8.715226 10.415137 8.644096 6.871677 48 H 7.033786 7.480702 8.555465 6.964786 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631929 6.808523 0.000000 19 C 1.384411 2.782277 7.990677 0.000000 20 C 2.757058 1.390845 8.142820 2.423864 0.000000 21 C 3.720217 4.288947 6.806572 4.478972 4.968637 22 C 6.648111 7.285489 1.372740 7.999753 8.550140 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903842 7.786318 1.469629 9.254922 9.154905 25 C 4.861514 4.328645 7.237754 5.529101 5.053333 26 C 9.117621 9.145216 2.510049 10.482708 10.510229 27 C 8.097930 7.561351 2.478922 9.399764 8.933405 28 C 10.310574 10.136679 3.778514 11.668279 11.514811 29 C 9.417343 8.728040 3.758380 10.702013 10.089644 30 C 10.450997 9.955827 4.270742 11.773998 11.330046 31 C 11.795454 11.172366 5.699779 13.103947 12.536801 32 H 2.737327 3.840785 4.307102 3.963157 4.805921 33 H 4.134278 4.488498 3.602854 5.466096 5.744432 34 H 2.891723 4.130451 4.755234 4.170795 5.125249 35 H 4.566245 3.837876 4.079912 5.586688 4.992762 36 H 3.377541 2.988433 5.339509 4.157667 3.834867 37 H 4.549276 4.619436 4.296254 5.509132 5.565854 38 H 4.019690 2.911168 4.912677 5.076486 4.230150 39 H 3.350049 1.084237 6.598170 3.866425 2.150025 40 H 2.152632 3.865596 8.642466 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644270 4.777222 7.078303 4.330009 5.335723 43 H 7.566085 8.324835 2.218450 8.906872 9.576064 44 H 5.749551 4.879498 7.945263 6.311823 5.509606 45 H 9.243668 9.539396 2.743480 10.610963 10.878277 46 H 7.330847 6.597824 2.663345 8.588045 7.958786 47 H 11.244278 11.168490 4.655469 12.610666 12.545275 48 H 9.755275 8.808445 4.626447 10.985248 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029957 8.838848 0.000000 24 C 7.794557 2.538646 9.791056 0.000000 25 C 2.086570 7.652992 5.590015 7.924501 0.000000 26 C 8.852618 3.030026 11.093488 1.402127 9.055831 27 C 7.936105 3.772590 9.744821 1.401826 7.709512 28 C 9.883993 4.412455 12.195320 2.423649 9.872905 29 C 9.069396 4.954927 10.977515 2.423792 8.649538 30 C 9.987177 5.218169 12.148555 2.801346 9.692535 31 C 11.210972 6.623675 13.417958 4.230403 10.765366 32 H 4.929354 4.213961 4.830000 5.685374 6.023659 33 H 3.208294 3.810968 6.127738 4.619774 3.868348 34 H 2.646650 4.575539 5.115136 6.014878 4.133100 35 H 6.382242 4.856905 5.738615 4.878536 6.504967 36 H 6.127430 5.779514 4.325401 6.384898 6.556326 37 H 6.989402 4.637628 5.936475 5.353083 7.577072 38 H 3.679609 5.651642 5.129467 5.596212 3.147046 39 H 4.684171 7.266558 3.374083 7.406546 4.284259 40 H 4.983925 8.500550 2.161516 9.970629 6.271235 41 H 5.760224 9.423684 2.143443 9.829092 5.527617 42 H 1.081255 6.924632 5.119660 8.182888 3.146343 43 H 7.595597 1.080581 9.809717 2.947933 8.457563 44 H 3.131922 8.474915 6.178970 8.491080 1.081304 45 H 9.020291 2.734645 11.339593 2.163449 9.450561 46 H 7.315712 4.032623 8.835662 2.144818 6.982068 47 H 10.746618 5.075064 13.187781 3.407519 10.795541 48 H 9.384330 5.896531 11.128793 3.407726 8.735461 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806538 6.133302 8.072624 7.511670 8.386583 33 H 5.709762 4.911622 6.804971 6.148410 6.999019 34 H 7.048168 6.464199 8.264038 7.770593 8.588535 35 H 6.211568 4.667505 7.149913 5.852147 7.001050 36 H 7.676299 6.349121 8.732418 7.586796 8.698690 37 H 6.506710 5.546860 7.603072 6.796061 7.734567 38 H 6.924803 5.236927 7.774025 6.310422 7.511415 39 H 8.794839 7.002203 9.678296 8.076359 9.363719 40 H 11.139584 10.224124 12.374203 11.553814 12.569808 41 H 11.209320 9.477710 12.141177 10.556063 11.849046 42 H 9.172734 8.486737 10.285290 9.676659 10.519822 43 H 2.924132 4.318471 4.259328 5.319259 5.300021 44 H 9.621296 8.125569 10.326253 8.943146 10.019360 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314923 3.267283 0.000000 34 H 9.949122 2.606436 1.780764 0.000000 35 H 8.242544 3.058884 4.237523 4.730086 0.000000 36 H 9.976714 2.501384 4.709218 4.529976 1.776824 37 H 9.043346 2.479275 4.850795 4.872645 1.774743 38 H 8.676885 4.031684 2.579977 3.457966 3.467101 39 H 10.511520 4.295911 4.523059 4.587542 3.519183 40 H 13.926527 4.492676 6.144101 4.649958 6.461702 41 H 12.992836 5.783572 6.598871 6.127113 5.550924 42 H 11.790378 4.886863 3.595792 2.547120 6.814283 43 H 6.634990 5.148145 4.651357 5.356386 5.914039 44 H 10.994550 6.956056 4.761086 5.185180 7.101982 45 H 4.581163 6.839941 5.913854 7.067245 6.678392 46 H 4.599323 5.561068 4.424104 5.957878 3.807764 47 H 2.672071 8.952578 7.694221 9.104392 8.170300 48 H 2.674057 8.040044 6.640401 8.296695 6.068980 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972038 4.807059 0.000000 39 H 3.126651 4.676649 2.427348 0.000000 40 H 4.968818 6.162078 6.053184 4.949699 0.000000 41 H 4.497182 6.266448 4.782463 2.502806 4.297323 42 H 6.391005 7.161934 4.508361 5.347397 4.613569 43 H 6.816738 5.600454 6.645066 8.327406 9.339362 44 H 7.239612 8.323978 3.672053 4.670913 7.088254 45 H 7.989407 6.720099 7.451795 9.301069 11.178760 46 H 5.514407 4.931904 4.326808 5.982576 9.464919 47 H 9.719786 8.518042 8.804420 10.736520 13.278712 48 H 7.830822 7.208450 6.398022 8.050652 11.895049 41 42 43 44 45 41 H 0.000000 42 H 6.216467 0.000000 43 H 10.468834 7.588592 0.000000 44 H 5.794831 4.163030 9.281437 0.000000 45 H 11.648701 9.217466 2.264303 10.098715 0.000000 46 H 8.457020 7.930583 4.785624 7.373467 4.294284 47 H 13.193124 11.100798 4.711442 11.255821 2.455788 48 H 10.499110 10.081634 6.340762 8.909163 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757878 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6975657557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3080 370. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 -0.000001381 -0.000000965 2 9 0.000000111 -0.000001128 -0.000000500 3 9 -0.000000131 0.000000348 -0.000000145 4 8 -0.000000110 0.000000645 0.000000198 5 7 -0.000000141 -0.000000668 0.000001455 6 7 0.000000156 -0.000000042 -0.000000556 7 7 -0.000000173 -0.000000013 0.000001694 8 7 -0.000000116 -0.000000552 0.000002189 9 7 -0.000000115 0.000001415 0.000000053 10 6 -0.000000027 -0.000000046 0.000000095 11 6 0.000000094 -0.000000167 -0.000000699 12 6 -0.000000023 -0.000000532 0.000000546 13 6 -0.000000138 0.000000040 -0.000000023 14 6 0.000000111 0.000000423 -0.000001308 15 6 0.000000185 -0.000000465 -0.000000664 16 6 0.000000103 -0.000000518 -0.000000092 17 6 0.000000015 0.000000753 0.000000239 18 6 0.000000001 -0.000000425 -0.000000772 19 6 0.000000247 -0.000000395 -0.000000099 20 6 -0.000000140 0.000000863 0.000000016 21 6 0.000000133 -0.000000962 0.000001515 22 6 0.000000274 -0.000001138 -0.000000837 23 6 0.000000001 0.000000280 -0.000000112 24 6 0.000000002 -0.000000059 -0.000000520 25 6 -0.000000443 0.000000236 0.000002306 26 6 0.000000127 -0.000000413 -0.000000550 27 6 -0.000000061 0.000000689 -0.000000282 28 6 0.000000083 -0.000000005 -0.000000490 29 6 -0.000000067 0.000001041 -0.000000037 30 6 -0.000000013 0.000000732 -0.000000255 31 6 -0.000000239 0.000001030 0.000000016 32 1 0.000000185 -0.000000647 -0.000000975 33 1 -0.000000007 -0.000000650 0.000000641 34 1 0.000000106 -0.000001173 0.000000333 35 1 0.000000009 0.000000902 -0.000001073 36 1 0.000000071 0.000000642 -0.000001295 37 1 0.000000152 0.000000311 -0.000001817 38 1 -0.000000120 0.000000644 0.000000774 39 1 -0.000000146 0.000001202 0.000000222 40 1 0.000000108 -0.000000874 -0.000000379 41 1 -0.000000186 0.000001389 0.000000154 42 1 -0.000000006 -0.000001447 0.000001492 43 1 0.000000298 -0.000001570 -0.000000826 44 1 -0.000000309 0.000000425 0.000002645 45 1 0.000000167 -0.000000977 -0.000000760 46 1 -0.000000059 0.000000934 -0.000000144 47 1 0.000000079 -0.000000304 -0.000000504 48 1 -0.000000202 0.000001609 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002645 RMS 0.000000730 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 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.82D-11 DEPred=-1.45D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.92659611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 -0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13260 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 0.00000 0.00000 0.00001 0.00001 3.10188 D9 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 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0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.117384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721275 2.571815 2 9 0 -3.563299 -1.081505 1.750261 3 9 0 -7.003156 -1.086601 -1.416440 4 8 0 -0.861111 0.262998 -1.266430 5 7 0 -2.108777 2.032586 0.713258 6 7 0 1.543376 -1.030787 0.240097 7 7 0 -1.804665 2.730426 -0.400545 8 7 0 -3.487938 3.731877 0.714495 9 7 0 8.626432 0.976646 -1.667266 10 6 0 -1.548772 -0.219168 -0.143089 11 6 0 -0.888392 -1.573950 0.260454 12 6 0 -1.411868 0.799736 1.011133 13 6 0 -3.027573 -0.455758 -0.472382 14 6 0 -0.801926 -2.522875 -0.936002 15 6 0 0.473205 -1.397056 0.874659 16 6 0 -3.961895 -0.872438 0.475512 17 6 0 -3.506031 -0.265233 -1.770076 18 6 0 2.642913 -0.977253 1.065330 19 6 0 -5.298928 -1.091082 0.190678 20 6 0 -4.839367 -0.472336 -2.107381 21 6 0 -3.115081 2.640413 1.360348 22 6 0 2.394470 -1.319083 2.371410 23 6 0 -5.715849 -0.882080 -1.115273 24 6 0 3.936040 -0.568145 0.499413 25 6 0 -2.661425 3.737620 -0.355493 26 6 0 5.118838 -0.609054 1.251260 27 6 0 3.995100 -0.122706 -0.828447 28 6 0 6.325087 -0.212463 0.699468 29 6 0 5.196978 0.275509 -1.390838 30 6 0 6.371528 0.234067 -0.628592 31 6 0 7.614813 0.643513 -1.202003 32 1 0 -1.536546 -2.017195 1.023373 33 1 0 -0.351209 1.024840 1.150443 34 1 0 -1.821693 0.405573 1.941206 35 1 0 -0.139626 -2.106779 -1.696435 36 1 0 -1.790444 -2.680097 -1.375174 37 1 0 -0.406729 -3.491420 -0.618872 38 1 0 -1.041921 1.220476 -1.327648 39 1 0 -2.795748 0.047120 -2.527377 40 1 0 -5.987951 -1.412725 0.962353 41 1 0 -5.199590 -0.321583 -3.118687 42 1 0 -3.531500 2.262197 2.283744 43 1 0 3.077075 -1.351415 3.208465 44 1 0 -2.680737 4.500100 -1.121958 45 1 0 5.103971 -0.961187 2.277604 46 1 0 3.079652 -0.093563 -1.408889 47 1 0 7.235622 -0.248678 1.288011 48 1 0 5.233711 0.620609 -2.418722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608809 4.267310 6.290360 0.000000 5 N 5.067114 3.590066 6.182223 2.933815 0.000000 6 N 2.560281 5.325533 8.705770 3.118504 4.790235 7 N 5.927964 4.716946 6.528862 2.779973 1.349082 8 N 7.147261 4.924138 6.333669 4.780941 2.188533 9 N 9.349038 12.825952 15.767178 9.522785 11.046566 10 C 3.857083 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359231 2.388828 3.834250 12 C 3.665057 2.951954 6.380742 2.403896 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905474 14 C 3.915697 4.113239 6.383491 2.806025 5.017981 15 C 1.748711 4.142417 7.825694 3.020007 4.295943 16 C 5.219829 1.351878 3.588121 3.733422 3.453945 17 C 6.246786 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244764 9.960812 4.387883 5.635746 19 C 6.524274 2.333408 2.342486 4.863221 4.495270 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947531 3.769033 6.059564 4.199100 1.341949 22 C 1.711967 5.994772 10.134951 5.131829 5.853408 23 C 7.483950 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620253 11.117792 5.178963 6.584022 25 C 7.067925 5.335873 6.576423 4.017951 2.086814 26 C 4.704571 8.709290 12.421248 6.546681 7.714022 27 C 4.969550 8.043534 11.056060 4.891154 6.654281 28 C 6.078417 9.981963 13.523433 7.465404 8.727571 29 C 6.287438 9.404810 12.275962 6.059379 7.803114 30 C 6.763992 10.300023 13.462802 7.260767 8.772161 31 C 8.189152 11.689387 14.721559 8.484706 10.007295 32 H 2.771177 2.347682 6.058260 3.301317 4.101749 33 H 3.279895 3.887673 7.436092 2.584894 2.072613 34 H 3.390631 2.298055 6.352002 3.351413 2.058506 35 H 4.375474 4.965123 6.944581 2.514218 5.178660 36 H 4.786858 3.932792 5.450990 3.088251 5.164519 37 H 3.825532 4.624329 7.066265 3.836854 5.931793 38 H 5.200382 4.596737 6.392715 0.976322 2.441926 39 H 6.453556 4.490113 4.496863 2.319356 3.862088 40 H 6.927115 2.570883 2.606847 5.836095 5.194247 41 H 8.345641 5.192454 2.595332 4.753418 5.457017 42 H 5.849646 3.386142 6.079325 4.871500 2.131499 43 H 2.447902 6.803954 11.093734 6.175786 6.676120 44 H 8.004263 6.338997 7.069741 4.613561 3.127905 45 H 4.436944 8.684132 12.658760 7.045638 7.964520 46 H 4.894649 7.421931 10.131594 3.959425 5.995316 47 H 6.780631 10.840848 14.517540 8.505532 9.635990 48 H 7.110597 9.882560 12.395968 6.213092 8.106485 6 7 8 9 10 6 N 0.000000 7 N 5.076074 0.000000 8 N 6.944216 2.253803 0.000000 9 N 7.605097 10.653080 12.649982 0.000000 10 C 3.219773 2.971846 4.484035 10.357985 0.000000 11 C 2.491774 4.450183 5.925841 10.037606 1.560251 12 C 3.560727 2.423776 3.604929 10.390986 1.545683 13 C 4.661745 3.413566 4.376859 11.802346 1.533383 14 C 3.018274 5.374883 7.004336 10.083419 2.548245 15 C 1.296953 4.883743 6.482458 8.864026 2.551788 16 C 5.512577 4.289726 4.634810 12.902581 2.575382 17 C 5.488477 3.707322 4.706412 12.196290 2.545599 18 C 1.375811 5.972991 7.738625 6.862019 4.427775 19 C 6.842748 5.211847 5.178320 14.200110 3.864622 20 C 6.823630 4.730792 5.240682 13.550682 3.840645 21 C 6.036050 2.196824 1.321908 12.239187 3.590383 22 C 2.313000 6.458714 7.928448 7.772942 4.804339 23 C 7.386169 5.372001 5.440610 14.472753 4.330026 24 C 2.450739 6.681780 8.582068 5.392648 5.533331 25 C 6.385357 1.323068 1.352047 11.694419 4.115736 26 C 3.739550 7.862282 9.654450 4.830678 6.822994 27 C 2.824420 6.477711 8.557707 4.833366 5.586908 28 C 4.872929 8.715703 10.576082 3.508789 7.918813 29 C 4.208938 7.485339 9.581580 3.511291 6.877988 30 C 5.066115 8.551839 10.547399 2.591305 7.948099 31 C 6.461059 9.681121 11.682553 1.162248 9.264816 32 H 3.327529 4.963803 6.079076 10.931091 2.143289 33 H 2.940032 2.725274 4.166193 9.409562 2.157531 34 H 4.034921 3.299853 3.917332 11.068447 2.192960 35 H 2.782160 5.277333 7.149384 9.292585 2.821640 36 H 4.055081 5.497623 6.954251 11.043930 2.762717 37 H 3.255066 6.380694 7.965408 10.132164 3.498323 38 H 3.769586 1.929053 4.057152 9.677389 1.932008 39 H 5.258213 3.564519 4.956440 11.492172 2.703829 40 H 7.575514 6.043432 5.725244 15.040086 4.727884 41 H 7.566505 5.313056 5.835543 13.962482 4.710960 42 H 6.385500 3.225927 2.150441 12.848286 3.997237 43 H 3.356522 7.315584 8.669437 7.745191 5.823518 44 H 7.091477 2.102305 2.148093 11.855976 4.950861 45 H 4.102940 8.278269 9.914084 5.632488 7.118240 46 H 2.440837 5.731337 7.891514 5.654987 4.800035 47 H 5.840503 9.667113 11.452881 3.488471 8.900252 48 H 4.838904 7.619914 9.775694 3.493137 7.203179 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897934 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834282 4.483821 17 C 3.561997 3.640715 1.396149 3.620056 4.910190 18 C 3.670694 4.427401 5.898384 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852058 5.820564 20 C 4.736074 4.805314 2.440510 4.677367 6.162068 21 C 4.891704 2.531991 3.599004 6.106018 5.423361 22 C 3.911302 4.563766 6.183125 4.754475 2.436720 23 C 5.067114 5.086684 2.796763 5.183723 6.521458 24 C 4.933953 5.543742 7.031994 5.322566 3.580382 25 C 5.633455 3.472783 4.210956 6.556564 6.140365 26 C 6.164377 6.685243 8.328173 6.595625 4.727016 27 C 5.209637 5.785349 7.039578 5.365057 4.114400 28 C 7.353956 7.809107 9.428928 7.668577 5.973146 29 C 6.571072 7.051321 8.307921 6.635109 5.499453 30 C 7.534306 7.974330 9.425676 7.691142 6.301630 31 C 8.908447 9.295341 10.723859 8.996570 7.712264 32 H 1.094813 2.819715 2.626506 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573188 34 H 2.759436 1.090117 2.832216 4.230136 3.107016 35 H 2.161937 4.171014 3.544633 1.090888 2.736749 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771427 3.741289 39 H 3.746715 3.873321 2.128294 3.621143 4.934121 40 H 5.150160 5.083099 3.426089 5.633031 6.461770 41 H 5.619025 5.714858 3.426162 5.380450 7.020260 42 H 5.078952 2.872485 3.903518 6.380772 5.604759 43 H 4.946233 5.441170 7.184537 5.796169 3.496981 44 H 6.482103 4.455649 5.010267 7.272324 6.979275 45 H 6.352385 6.867384 8.598831 6.902590 4.858213 46 H 4.552321 5.179599 6.189219 4.603458 3.702330 47 H 8.295290 8.715212 10.415136 8.644095 6.871675 48 H 7.033791 7.480622 8.555444 6.964830 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631920 6.808525 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720236 4.288960 6.806543 4.478993 4.968653 22 C 6.648105 7.285494 1.372740 7.999747 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903831 7.786319 1.469629 9.254913 9.154907 25 C 4.861525 4.328654 7.237732 5.529113 5.053343 26 C 9.117613 9.145220 2.510049 10.482702 10.510233 27 C 8.097912 7.561346 2.478922 9.399752 8.933405 28 C 10.310564 10.136682 3.778513 11.668272 11.514815 29 C 9.417324 8.728034 3.758380 10.702000 10.089644 30 C 10.450982 9.955825 4.270742 11.773987 11.330048 31 C 11.795437 11.172363 5.699778 13.103934 12.536803 32 H 2.737323 3.840781 4.307101 3.963153 4.805916 33 H 4.134278 4.488499 3.602831 5.466095 5.744433 34 H 2.891719 4.130447 4.755215 4.170790 5.125245 35 H 4.566256 3.837890 4.079915 5.586702 4.992779 36 H 3.377553 2.988436 5.339512 4.157682 3.834875 37 H 4.549279 4.619439 4.296265 5.509138 5.565860 38 H 4.019692 2.911170 4.912674 5.076487 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642456 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644294 4.777239 7.078273 4.330035 5.335744 43 H 7.566079 8.324839 2.218450 8.906865 9.576066 44 H 5.749560 4.879505 7.945243 6.311835 5.509615 45 H 9.243665 9.539403 2.743478 10.610959 10.878283 46 H 7.330825 6.597814 2.663345 8.588030 7.958782 47 H 11.244271 11.168495 4.655468 12.610659 12.545281 48 H 9.755252 8.808436 4.626447 10.985232 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029976 8.838846 0.000000 24 C 7.794508 2.538645 9.791053 0.000000 25 C 2.086570 7.652994 5.590027 7.924457 0.000000 26 C 8.852591 3.030026 11.093487 1.402127 9.055812 27 C 7.936015 3.772588 9.744816 1.401826 7.709419 28 C 9.883948 4.412454 12.195319 2.423649 9.872867 29 C 9.069295 4.954925 10.977510 2.423791 8.649431 30 C 9.987098 5.218167 12.148552 2.801346 9.692456 31 C 11.210882 6.623673 13.417955 4.230402 10.765276 32 H 4.929365 4.213960 4.829996 5.685375 6.023664 33 H 3.208289 3.810970 6.127738 4.619735 3.868348 34 H 2.646651 4.575537 5.115131 6.014847 4.133100 35 H 6.382249 4.856900 5.738632 4.878545 6.504968 36 H 6.127444 5.779512 4.325415 6.384907 6.556329 37 H 6.989410 4.637624 5.936481 5.353106 7.577073 38 H 3.679611 5.651653 5.129468 5.596197 3.147045 39 H 4.684181 7.266567 3.374083 7.406550 4.284264 40 H 4.983946 8.500541 2.161516 9.970618 6.271248 41 H 5.760239 9.423689 2.143443 9.829098 5.527626 42 H 1.081255 6.924621 5.119685 8.182838 3.146343 43 H 7.595593 1.080581 9.809714 2.947931 8.457568 44 H 3.131922 8.474919 6.178982 8.491036 1.081304 45 H 9.020293 2.734645 11.339593 2.163448 9.450575 46 H 7.315601 4.032621 8.835655 2.144818 6.981946 47 H 10.746587 5.075064 13.187781 3.407519 10.795519 48 H 9.384204 5.896529 11.128787 3.407726 8.735321 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429057 32 H 6.806536 6.133306 8.072624 7.511675 8.386585 33 H 5.709746 4.911545 6.804942 6.148332 6.998963 34 H 7.048153 6.464143 8.264012 7.770532 8.588489 35 H 6.211565 4.667538 7.149916 5.852181 7.001069 36 H 7.676298 6.349148 8.732422 7.586825 8.698708 37 H 6.506714 5.546914 7.603087 6.796118 7.734605 38 H 6.924804 5.236881 7.774016 6.310374 7.511385 39 H 8.794848 7.002202 9.678303 8.076357 9.363722 40 H 11.139574 10.224110 12.374192 11.553799 12.569795 41 H 11.209328 9.477715 12.141186 10.556069 11.849054 42 H 9.172702 8.486649 10.285241 9.676560 10.519743 43 H 2.924132 4.318467 4.259326 5.319254 5.300017 44 H 9.621279 8.125472 10.326215 8.943034 10.019280 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314862 3.267285 0.000000 34 H 9.949072 2.606440 1.780764 0.000000 35 H 8.242566 3.058884 4.237514 4.730084 0.000000 36 H 9.976735 2.501385 4.709214 4.529979 1.776824 37 H 9.043387 2.479273 4.850790 4.872645 1.774744 38 H 8.676850 4.031684 2.579979 3.457965 3.467099 39 H 10.511522 4.295907 4.523060 4.587539 3.519195 40 H 13.926512 4.492673 6.144100 4.649953 6.461716 41 H 12.992845 5.783567 6.598873 6.127109 5.550942 42 H 11.790288 4.886878 3.595786 2.547122 6.814294 43 H 6.634986 5.148145 4.651363 5.356387 5.914033 44 H 10.994455 6.956059 4.761086 5.185180 7.101981 45 H 4.581163 6.839936 5.913864 7.067249 6.678374 46 H 4.599323 5.561074 4.424005 5.957806 3.807817 47 H 2.672070 8.952577 7.694205 9.104376 8.170296 48 H 2.674057 8.040050 6.640306 8.296621 6.069027 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972029 4.807057 0.000000 39 H 3.126647 4.676651 2.427349 0.000000 40 H 4.968835 6.162084 6.053186 4.949699 0.000000 41 H 4.497188 6.266454 4.782465 2.502807 4.297323 42 H 6.391027 7.161947 4.508364 5.347409 4.613597 43 H 6.816735 5.600449 6.645080 8.327415 9.339351 44 H 7.239611 8.323977 3.672051 4.670917 7.088266 45 H 7.989393 6.720080 7.451811 9.301080 11.178753 46 H 5.514447 4.931978 4.326738 5.982569 9.464903 47 H 9.719785 8.518046 8.804420 10.736530 13.278703 48 H 7.830862 7.208523 6.397955 8.050646 11.895032 41 42 43 44 45 41 H 0.000000 42 H 6.216486 0.000000 43 H 10.468839 7.588582 0.000000 44 H 5.794840 4.163030 9.281444 0.000000 45 H 11.648709 9.217462 2.264308 10.098731 0.000000 46 H 8.457023 7.930478 4.785620 7.373341 4.294283 47 H 13.193134 11.100762 4.711442 11.255800 2.455789 48 H 10.499116 10.081514 6.340756 8.909014 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757870 0.0627446 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982054868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3053 1658. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000288 -0.000001323 -0.000000782 2 9 0.000000196 -0.000001203 -0.000000142 3 9 -0.000000000 0.000000365 -0.000000143 4 8 -0.000000067 0.000000659 0.000000345 5 7 -0.000000062 -0.000000291 0.000001254 6 7 -0.000000059 -0.000000109 -0.000000530 7 7 -0.000000240 0.000000102 0.000001602 8 7 -0.000000301 -0.000000741 0.000002434 9 7 -0.000000206 0.000001362 0.000000098 10 6 -0.000000076 0.000000046 -0.000000061 11 6 0.000000157 -0.000000320 -0.000000828 12 6 0.000000074 -0.000000750 0.000000593 13 6 0.000000054 0.000000066 0.000000067 14 6 0.000000033 0.000000560 -0.000001221 15 6 0.000000162 -0.000000351 -0.000000932 16 6 0.000000166 -0.000000387 -0.000000481 17 6 -0.000000099 0.000000750 0.000000119 18 6 0.000000241 -0.000000368 -0.000000631 19 6 -0.000000115 -0.000000447 -0.000000335 20 6 -0.000000006 0.000000881 0.000000055 21 6 -0.000000241 -0.000000871 0.000001667 22 6 0.000000147 -0.000001187 -0.000000832 23 6 -0.000000047 0.000000225 0.000000082 24 6 0.000000039 -0.000000052 -0.000000492 25 6 0.000000047 -0.000000053 0.000002154 26 6 0.000000019 -0.000000372 -0.000000593 27 6 -0.000000039 0.000000608 -0.000000161 28 6 0.000000043 -0.000000011 -0.000000473 29 6 -0.000000162 0.000001041 -0.000000147 30 6 -0.000000089 0.000000675 -0.000000125 31 6 0.000000053 0.000001132 -0.000000136 32 1 0.000000165 -0.000000676 -0.000000920 33 1 0.000000013 -0.000000677 0.000000601 34 1 0.000000100 -0.000001117 0.000000402 35 1 0.000000006 0.000000880 -0.000001081 36 1 0.000000079 0.000000621 -0.000001307 37 1 0.000000177 0.000000274 -0.000001835 38 1 -0.000000191 0.000000625 0.000000759 39 1 -0.000000200 0.000001209 0.000000239 40 1 0.000000152 -0.000000868 -0.000000353 41 1 -0.000000163 0.000001385 0.000000195 42 1 0.000000027 -0.000001465 0.000001469 43 1 0.000000241 -0.000001606 -0.000000867 44 1 -0.000000361 0.000000490 0.000002657 45 1 0.000000206 -0.000000943 -0.000000769 46 1 -0.000000090 0.000000932 -0.000000194 47 1 0.000000095 -0.000000294 -0.000000494 48 1 -0.000000168 0.000001595 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002657 RMS 0.000000730 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 0.000000043 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= 1.18D-11 DEPred=-1.12D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.18673836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -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 0.000319 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.186597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721197 2.571830 2 9 0 -3.563314 -1.081526 1.750244 3 9 0 -7.003129 -1.086635 -1.416502 4 8 0 -0.861106 0.263053 -1.266394 5 7 0 -2.108826 2.032590 0.713305 6 7 0 1.543390 -1.030770 0.240098 7 7 0 -1.804710 2.730458 -0.400480 8 7 0 -3.488041 3.731837 0.714538 9 7 0 8.626474 0.976512 -1.667320 10 6 0 -1.548774 -0.219140 -0.143070 11 6 0 -0.888381 -1.573920 0.260459 12 6 0 -1.411897 0.799749 1.011169 13 6 0 -3.027568 -0.455744 -0.472384 14 6 0 -0.801905 -2.522831 -0.936006 15 6 0 0.473215 -1.397017 0.874665 16 6 0 -3.961896 -0.872450 0.475492 17 6 0 -3.506012 -0.265211 -1.770082 18 6 0 2.642926 -0.977222 1.065332 19 6 0 -5.298922 -1.091110 0.190639 20 6 0 -4.839340 -0.472329 -2.107406 21 6 0 -3.115166 2.640375 1.360380 22 6 0 2.394477 -1.319020 2.371419 23 6 0 -5.715829 -0.882099 -1.115315 24 6 0 3.936058 -0.568143 0.499406 25 6 0 -2.661501 3.737625 -0.355430 26 6 0 5.118849 -0.609009 1.251267 27 6 0 3.995131 -0.122781 -0.828479 28 6 0 6.325103 -0.212452 0.699462 29 6 0 5.197014 0.275400 -1.390883 30 6 0 6.371558 0.234000 -0.628623 31 6 0 7.614850 0.643409 -1.202047 32 1 0 -1.536530 -2.017179 1.023374 33 1 0 -0.351243 1.024872 1.150488 34 1 0 -1.821720 0.405567 1.941234 35 1 0 -0.139614 -2.106720 -1.696438 36 1 0 -1.790422 -2.680064 -1.375175 37 1 0 -0.406692 -3.491374 -0.618888 38 1 0 -1.041932 1.220529 -1.327603 39 1 0 -2.795724 0.047162 -2.527371 40 1 0 -5.987949 -1.412772 0.962301 41 1 0 -5.199552 -0.321569 -3.118715 42 1 0 -3.531596 2.262129 2.283759 43 1 0 3.077080 -1.351342 3.208476 44 1 0 -2.680819 4.500119 -1.121882 45 1 0 5.103972 -0.961079 2.277632 46 1 0 3.079688 -0.093670 -1.408931 47 1 0 7.235633 -0.248634 1.288016 48 1 0 5.233757 0.620441 -2.418786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429954 0.000000 3 F 8.735258 4.675536 0.000000 4 O 4.608782 4.267309 6.290360 0.000000 5 N 5.067078 3.590055 6.182219 2.933816 0.000000 6 N 2.560281 5.325555 8.705770 3.118509 4.790280 7 N 5.927926 4.716940 6.528863 2.779978 1.349082 8 N 7.147228 4.924106 6.333628 4.780935 2.188533 9 N 9.349040 12.825996 15.767180 9.522811 11.046689 10 C 3.857064 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101158 6.359229 2.388828 3.834250 12 C 3.665024 2.951952 6.380745 2.403894 1.447180 13 C 5.008220 2.370380 4.134545 2.416750 2.905469 14 C 3.915714 4.113232 6.383472 2.806032 5.017981 15 C 1.748712 4.142431 7.825694 3.019997 4.295949 16 C 5.219833 1.351878 3.588121 3.733421 3.453936 17 C 6.246777 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244789 9.960815 4.387877 5.635782 19 C 6.524282 2.333409 2.342486 4.863221 4.495263 20 C 7.390008 4.108629 2.353020 4.132122 4.656902 21 C 5.947500 3.769002 6.059532 4.199094 1.341949 22 C 1.711967 5.994792 10.134956 5.131809 5.853407 23 C 7.483953 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620284 11.117794 5.178969 6.584086 25 C 7.067888 5.335855 6.576404 4.017951 2.086813 26 C 4.704571 8.709316 12.421250 6.546676 7.714061 27 C 4.969551 8.043574 11.056062 4.891183 6.654399 28 C 6.078418 9.981995 13.523434 7.465407 8.727633 29 C 6.287440 9.404853 12.275963 6.059411 7.803245 30 C 6.763994 10.300062 13.462803 7.260786 8.772264 31 C 8.189155 11.689429 14.721560 8.484729 10.007411 32 H 2.771182 2.347688 6.058268 3.301318 4.101743 33 H 3.279856 3.887675 7.436093 2.584888 2.072613 34 H 3.390600 2.298058 6.352012 3.351413 2.058505 35 H 4.375491 4.965114 6.944550 2.514222 5.178662 36 H 4.786872 3.932774 5.450966 3.088269 5.164517 37 H 3.825562 4.624328 7.066253 3.836858 5.931793 38 H 5.200351 4.596734 6.392712 0.976322 2.441928 39 H 6.453543 4.490114 4.496863 2.319358 3.862089 40 H 6.927128 2.570882 2.606849 5.836095 5.194238 41 H 8.345636 5.192454 2.595331 4.753419 5.457016 42 H 5.849619 3.386100 6.079283 4.871490 2.131499 43 H 2.447901 6.803974 11.093741 6.175763 6.676114 44 H 8.004225 6.338980 7.069723 4.613563 3.127904 45 H 4.436946 8.684151 12.658763 7.045621 7.964524 46 H 4.894650 7.421976 10.131596 3.959473 5.995461 47 H 6.780632 10.840876 14.517540 8.505528 9.636036 48 H 7.110598 9.882608 12.395969 6.213138 8.106644 6 7 8 9 10 6 N 0.000000 7 N 5.076115 0.000000 8 N 6.944265 2.253803 0.000000 9 N 7.605097 10.653206 12.650159 0.000000 10 C 3.219789 2.971849 4.484024 10.358020 0.000000 11 C 2.491774 4.450187 5.925832 10.037604 1.560251 12 C 3.560768 2.423776 3.604928 10.391074 1.545683 13 C 4.661753 3.413566 4.376832 11.802369 1.533382 14 C 3.018257 5.374891 7.004320 10.083380 2.548245 15 C 1.296953 4.883747 6.482463 8.864026 2.551787 16 C 5.512590 4.289722 4.634775 12.902610 2.575381 17 C 5.488475 3.707326 4.706385 12.196296 2.545598 18 C 1.375812 5.973019 7.738672 6.862020 4.427784 19 C 6.842757 5.211844 5.178280 14.200131 3.864622 20 C 6.823626 4.730795 5.240648 13.550681 3.840644 21 C 6.036098 2.196825 1.321908 12.239343 3.590372 22 C 2.313000 6.458704 7.928457 7.772945 4.804333 23 C 7.386170 5.372002 5.440570 14.472760 4.330026 24 C 2.450739 6.681839 8.582153 5.392649 5.533349 25 C 6.385402 1.323068 1.352047 11.694579 4.115732 26 C 3.739552 7.862313 9.654511 4.830679 6.823002 27 C 2.824417 6.477832 8.557853 4.833367 5.586945 28 C 4.872929 8.715759 10.576173 3.508789 7.918828 29 C 4.208936 7.485476 9.581750 3.511292 6.878027 30 C 5.066115 8.551941 10.547542 2.591305 7.948128 31 C 6.461059 9.681239 11.682717 1.162248 9.264849 32 H 3.327527 4.963802 6.079059 10.931087 2.143289 33 H 2.940086 2.725269 4.166199 9.409664 2.157530 34 H 4.034959 3.299853 3.917331 11.068532 2.192962 35 H 2.782147 5.277342 7.149372 9.292548 2.821638 36 H 4.055069 5.497634 6.954228 11.043895 2.762721 37 H 3.255035 6.380701 7.965395 10.132093 3.498323 38 H 3.769605 1.929060 4.057149 9.677449 1.932008 39 H 5.258207 3.564527 4.956421 11.492171 2.703830 40 H 7.575525 6.043428 5.725202 15.040111 4.727884 41 H 7.566496 5.313061 5.835512 13.962469 4.710959 42 H 6.385547 3.225927 2.150441 12.848443 3.997221 43 H 3.356522 7.315567 8.669444 7.745197 5.823510 44 H 7.091520 2.102306 2.148093 11.856145 4.950859 45 H 4.102943 8.278262 9.914102 5.632488 7.118237 46 H 2.440833 5.731493 7.891685 5.654987 4.800084 47 H 5.840504 9.667151 11.452956 3.488472 8.900263 48 H 4.838901 7.620088 9.775902 3.493138 7.203228 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899118 3.072681 0.000000 15 C 1.504156 2.897941 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394661 3.834270 4.483828 17 C 3.561995 3.640716 1.396149 3.620045 4.910185 18 C 3.670694 4.427431 5.898390 4.273303 2.218158 19 C 4.437438 4.399725 2.449967 4.852042 5.820570 20 C 4.736071 4.805316 2.440510 4.677351 6.162064 21 C 4.891695 2.531991 3.598979 6.106002 5.423368 22 C 3.911302 4.563764 6.183125 4.754480 2.436720 23 C 5.067112 5.086686 2.796763 5.183705 6.521458 24 C 4.933953 5.543794 7.032005 5.322547 3.580381 25 C 5.633453 3.472783 4.210942 6.556561 6.140369 26 C 6.164378 6.685274 8.328179 6.595620 4.727018 27 C 5.209633 5.785440 7.039600 5.365012 4.114398 28 C 7.353956 7.809154 9.428938 7.668563 5.973147 29 C 6.571069 7.051418 8.307946 6.635062 5.499451 30 C 7.534304 7.974406 9.425694 7.691110 6.301629 31 C 8.908445 9.295425 10.723880 8.996533 7.712264 32 H 1.094813 2.819710 2.626512 2.152796 2.108504 33 H 2.798998 1.093196 3.462464 4.140380 2.573199 34 H 2.759438 1.090117 2.832222 4.230136 3.107025 35 H 2.161937 4.171019 3.544617 1.090888 2.736751 36 H 2.170837 4.236392 2.700585 1.093050 3.439774 37 H 2.163770 4.699070 4.013165 1.093083 2.718689 38 H 3.217836 2.404950 2.735698 3.771433 3.741283 39 H 3.746714 3.873323 2.128295 3.621136 4.934112 40 H 5.150160 5.083099 3.426088 5.633015 6.461778 41 H 5.619021 5.714860 3.426162 5.380434 7.020253 42 H 5.078937 2.872484 3.903486 6.380748 5.604766 43 H 4.946233 5.441164 7.184536 5.796175 3.496981 44 H 6.482103 4.455649 5.010256 7.272324 6.979279 45 H 6.352389 6.867386 8.598831 6.902602 4.858217 46 H 4.552315 5.179712 6.189248 4.603396 3.702327 47 H 8.295291 8.715246 10.415142 8.644088 6.871676 48 H 7.033785 7.480738 8.555474 6.964769 6.130229 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631934 6.808521 0.000000 19 C 1.384411 2.782277 7.990682 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720203 4.288937 6.806591 4.478958 4.968626 22 C 6.648115 7.285486 1.372740 7.999758 8.550138 23 C 2.367919 2.385909 8.639042 1.386727 1.385781 24 C 7.903850 7.786317 1.469629 9.254927 9.154903 25 C 4.861507 4.328642 7.237769 5.529093 5.053328 26 C 9.117628 9.145215 2.510049 10.482714 10.510227 27 C 8.097939 7.561352 2.478921 9.399770 8.933404 28 C 10.310582 10.136679 3.778514 11.668286 11.514809 29 C 9.417353 8.728041 3.758380 10.702020 10.089643 30 C 10.451007 9.955828 4.270742 11.774005 11.330045 31 C 11.795465 11.172368 5.699779 13.103955 12.536801 32 H 2.737330 3.840788 4.307101 3.963161 4.805923 33 H 4.134279 4.488498 3.602871 5.466097 5.744432 34 H 2.891726 4.130454 4.755247 4.170798 5.125253 35 H 4.566239 3.837866 4.079910 5.586679 4.992750 36 H 3.377534 2.988430 5.339506 4.157658 3.834860 37 H 4.549275 4.619432 4.296245 5.509130 5.565849 38 H 4.019689 2.911168 4.912680 5.076485 4.230150 39 H 3.350049 1.084237 6.598166 3.866425 2.150024 40 H 2.152632 3.865596 8.642472 1.083369 3.409816 41 H 3.841040 2.165656 8.912945 3.399102 1.084079 42 H 3.644252 4.777210 7.078324 4.329989 5.335709 43 H 7.566090 8.324831 2.218450 8.906878 9.576062 44 H 5.749544 4.879496 7.945277 6.311816 5.509602 45 H 9.243675 9.539394 2.743480 10.610968 10.878276 46 H 7.330856 6.597825 2.663345 8.588051 7.958785 47 H 11.244286 11.168490 4.655468 12.610672 12.545274 48 H 9.755285 8.808447 4.626447 10.985255 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859677 0.000000 23 C 5.029944 8.838850 0.000000 24 C 7.794589 2.538646 9.791057 0.000000 25 C 2.086570 7.652992 5.590009 7.924530 0.000000 26 C 8.852649 3.030026 11.093490 1.402127 9.055857 27 C 7.936149 3.772590 9.744823 1.401826 7.709557 28 C 9.884033 4.412455 12.195322 2.423650 9.872941 29 C 9.069448 4.954927 10.977517 2.423792 8.649591 30 C 9.987227 5.218170 12.148558 2.801346 9.692584 31 C 11.211028 6.623676 13.417961 4.230403 10.765423 32 H 4.929348 4.213961 4.830004 5.685373 6.023656 33 H 3.208298 3.810968 6.127739 4.619800 3.868348 34 H 2.646650 4.575541 5.115140 6.014897 4.133099 35 H 6.382237 4.856907 5.738604 4.878529 6.504967 36 H 6.127420 5.779515 4.325393 6.384891 6.556325 37 H 6.989397 4.637629 5.936471 5.353068 7.577071 38 H 3.679608 5.651635 5.129466 5.596221 3.147046 39 H 4.684166 7.266553 3.374083 7.406542 4.284258 40 H 4.983909 8.500557 2.161516 9.970636 6.271225 41 H 5.760214 9.423681 2.143443 9.829088 5.527613 42 H 1.081255 6.924640 5.119643 8.182922 3.146343 43 H 7.595602 1.080581 9.809720 2.947933 8.457561 44 H 3.131922 8.474914 6.178964 8.491108 1.081304 45 H 9.020313 2.734645 11.339595 2.163449 9.450578 46 H 7.315757 4.032623 8.835664 2.144818 6.982116 47 H 10.746657 5.075064 13.187783 3.407519 10.795575 48 H 9.384388 5.896531 11.128795 3.407726 8.735524 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133301 8.072623 7.511669 8.386581 33 H 5.709783 4.911658 6.804997 6.148449 6.999054 34 H 7.048185 6.464226 8.264059 7.770622 8.588562 35 H 6.211564 4.667492 7.149906 5.852133 7.001039 36 H 7.676294 6.349110 8.732410 7.586783 8.698679 37 H 6.506697 5.546836 7.603055 6.796035 7.734544 38 H 6.924810 5.236947 7.774036 6.310445 7.511434 39 H 8.794835 7.002202 9.678293 8.076359 9.363718 40 H 11.139591 10.224131 12.374212 11.553822 12.569817 41 H 11.209315 9.477705 12.141172 10.556058 11.849042 42 H 9.172768 8.486780 10.285332 9.676710 10.519873 43 H 2.924132 4.318471 4.259328 5.319259 5.300021 44 H 9.621322 8.125614 10.326290 8.943202 10.019411 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314960 3.267283 0.000000 34 H 9.949152 2.606434 1.780764 0.000000 35 H 8.242532 3.058884 4.237528 4.730087 0.000000 36 H 9.976702 2.501383 4.709221 4.529975 1.776824 37 H 9.043320 2.479276 4.850798 4.872646 1.774743 38 H 8.676906 4.031684 2.579975 3.457966 3.467103 39 H 10.511520 4.295913 4.523058 4.587545 3.519173 40 H 13.926537 4.492680 6.144101 4.649961 6.461694 41 H 12.992832 5.783574 6.598871 6.127117 5.550911 42 H 11.790435 4.886853 3.595797 2.547120 6.814275 43 H 6.634991 5.148146 4.651355 5.356386 5.914042 44 H 10.994609 6.956055 4.761086 5.185180 7.101983 45 H 4.581163 6.839940 5.913867 7.067255 6.678392 46 H 4.599323 5.561067 4.424144 5.957906 3.807747 47 H 2.672071 8.952576 7.694245 9.104411 8.170294 48 H 2.674057 8.040043 6.640444 8.296728 6.068962 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972043 4.807061 0.000000 39 H 3.126652 4.676646 2.427349 0.000000 40 H 4.968809 6.162075 6.053183 4.949699 0.000000 41 H 4.497177 6.266443 4.782463 2.502806 4.297324 42 H 6.390990 7.161925 4.508359 5.347388 4.613547 43 H 6.816740 5.600457 6.645058 8.327400 9.339370 44 H 7.239613 8.323978 3.672055 4.670913 7.088245 45 H 7.989404 6.720092 7.451797 9.301065 11.178767 46 H 5.514395 4.931877 4.326833 5.982576 9.464926 47 H 9.719779 8.518026 8.804430 10.736517 13.278721 48 H 7.830808 7.208420 6.398051 8.050653 11.895057 41 42 43 44 45 41 H 0.000000 42 H 6.216454 0.000000 43 H 10.468831 7.588601 0.000000 44 H 5.794828 4.163030 9.281433 0.000000 45 H 11.648697 9.217491 2.264303 10.098730 0.000000 46 H 8.457016 7.930626 4.785624 7.373516 4.294284 47 H 13.193120 11.100840 4.711443 11.255855 2.455787 48 H 10.499105 10.081690 6.340762 8.909230 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757884 0.0627440 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6972209992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2310 2048. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2059. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2413 902. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000155 -0.000001374 -0.000001110 2 9 0.000000127 -0.000001110 -0.000000561 3 9 -0.000000011 0.000000359 -0.000000078 4 8 -0.000000121 0.000000616 0.000000111 5 7 -0.000000058 -0.000000859 0.000001271 6 7 0.000000242 0.000000093 -0.000000650 7 7 -0.000000101 0.000000136 0.000001692 8 7 -0.000000015 -0.000000290 0.000002090 9 7 -0.000000038 0.000001466 0.000000012 10 6 0.000000086 -0.000000068 0.000000120 11 6 -0.000000010 -0.000000017 -0.000000620 12 6 -0.000000093 -0.000000461 0.000000544 13 6 -0.000000060 0.000000101 -0.000000156 14 6 0.000000176 0.000000303 -0.000001349 15 6 0.000000113 -0.000000702 -0.000000516 16 6 -0.000000092 -0.000000646 0.000000232 17 6 -0.000000093 0.000000742 0.000000097 18 6 -0.000000128 -0.000000548 -0.000000723 19 6 0.000000365 -0.000000376 -0.000000030 20 6 -0.000000227 0.000000835 0.000000127 21 6 0.000000150 -0.000001054 0.000001699 22 6 0.000000364 -0.000001144 -0.000000740 23 6 -0.000000037 0.000000345 -0.000000418 24 6 0.000000107 -0.000000039 -0.000000453 25 6 -0.000000646 0.000000102 0.000002315 26 6 0.000000261 -0.000000435 -0.000000547 27 6 -0.000000036 0.000000781 -0.000000420 28 6 0.000000066 -0.000000038 -0.000000412 29 6 0.000000026 0.000001044 -0.000000018 30 6 0.000000059 0.000000767 -0.000000363 31 6 -0.000000542 0.000000922 0.000000173 32 1 0.000000168 -0.000000603 -0.000001002 33 1 -0.000000018 -0.000000629 0.000000661 34 1 0.000000076 -0.000001247 0.000000367 35 1 0.000000032 0.000000940 -0.000001089 36 1 0.000000058 0.000000661 -0.000001278 37 1 0.000000126 0.000000359 -0.000001789 38 1 -0.000000110 0.000000647 0.000000813 39 1 -0.000000112 0.000001198 0.000000255 40 1 0.000000084 -0.000000882 -0.000000380 41 1 -0.000000180 0.000001388 0.000000181 42 1 -0.000000045 -0.000001439 0.000001532 43 1 0.000000284 -0.000001527 -0.000000854 44 1 -0.000000272 0.000000383 0.000002650 45 1 0.000000155 -0.000000956 -0.000000790 46 1 -0.000000071 0.000000932 -0.000000155 47 1 0.000000050 -0.000000293 -0.000000535 48 1 -0.000000216 0.000001617 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000068 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= 3.05D-11 DEPred=-2.19D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-8.15178040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39189 0.60811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 -0.00000 0.00000 0.01396 D103 0.00488 0.00000 0.00000 -0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00275 D107 -0.00401 -0.00000 -0.00000 0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 -0.00000 0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 -0.00000 0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 -0.00000 0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 -0.00000 0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000038 0.000004 NO Predicted change in Energy=-3.359533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721246 2.571820 2 9 0 -3.563305 -1.081513 1.750254 3 9 0 -7.003145 -1.086613 -1.416464 4 8 0 -0.861109 0.263019 -1.266416 5 7 0 -2.108795 2.032587 0.713276 6 7 0 1.543381 -1.030781 0.240097 7 7 0 -1.804681 2.730438 -0.400520 8 7 0 -3.487976 3.731862 0.714512 9 7 0 8.626447 0.976596 -1.667286 10 6 0 -1.548772 -0.219157 -0.143082 11 6 0 -0.888388 -1.573939 0.260456 12 6 0 -1.411879 0.799740 1.011147 13 6 0 -3.027571 -0.455752 -0.472383 14 6 0 -0.801918 -2.522859 -0.936004 15 6 0 0.473209 -1.397042 0.874661 16 6 0 -3.961895 -0.872442 0.475504 17 6 0 -3.506023 -0.265225 -1.770079 18 6 0 2.642918 -0.977241 1.065331 19 6 0 -5.298926 -1.091092 0.190663 20 6 0 -4.839356 -0.472333 -2.107391 21 6 0 -3.115112 2.640398 1.360361 22 6 0 2.394473 -1.319060 2.371413 23 6 0 -5.715841 -0.882087 -1.115289 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661453 3.737622 -0.355468 26 6 0 5.118842 -0.609035 1.251263 27 6 0 3.995112 -0.122737 -0.828460 28 6 0 6.325093 -0.212456 0.699467 29 6 0 5.196992 0.275466 -1.390856 30 6 0 6.371539 0.234041 -0.628604 31 6 0 7.614827 0.643474 -1.202020 32 1 0 -1.536540 -2.017189 1.023373 33 1 0 -0.351221 1.024852 1.150460 34 1 0 -1.821703 0.405570 1.941217 35 1 0 -0.139621 -2.106757 -1.696436 36 1 0 -1.790436 -2.680084 -1.375175 37 1 0 -0.406716 -3.491403 -0.618878 38 1 0 -1.041925 1.220496 -1.327631 39 1 0 -2.795739 0.047136 -2.527375 40 1 0 -5.987950 -1.412743 0.962333 41 1 0 -5.199575 -0.321577 -3.118698 42 1 0 -3.531536 2.262171 2.283751 43 1 0 3.077077 -1.351389 3.208469 44 1 0 -2.680768 4.500107 -1.121929 45 1 0 5.103971 -0.961142 2.277616 46 1 0 3.079666 -0.093607 -1.408906 47 1 0 7.235625 -0.248657 1.288014 48 1 0 5.233728 0.620542 -2.418747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067100 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325542 8.705770 3.118505 4.790252 7 N 5.927949 4.716944 6.528863 2.779975 1.349082 8 N 7.147248 4.924126 6.333654 4.780939 2.188533 9 N 9.349039 12.825968 15.767178 9.522794 11.046611 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665044 2.951954 6.380743 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905472 14 C 3.915704 4.113237 6.383483 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387880 5.635759 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947519 3.769021 6.059552 4.199098 1.341949 22 C 1.711967 5.994779 10.134953 5.131821 5.853407 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620265 11.117792 5.178965 6.584045 25 C 7.067911 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546678 7.714035 27 C 4.969550 8.043549 11.056060 4.891165 6.654326 28 C 6.078417 9.981975 13.523433 7.465404 8.727592 29 C 6.287439 9.404826 12.275962 6.059391 7.803164 30 C 6.763993 10.300037 13.462802 7.260774 8.772199 31 C 8.189153 11.689402 14.721559 8.484714 10.007338 32 H 2.771179 2.347684 6.058263 3.301317 4.101746 33 H 3.279880 3.887674 7.436092 2.584892 2.072613 34 H 3.390619 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965120 6.944569 2.514220 5.178661 36 H 4.786863 3.932785 5.450981 3.088258 5.164518 37 H 3.825543 4.624328 7.066260 3.836856 5.931793 38 H 5.200370 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862088 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849635 3.386126 6.079310 4.871496 2.131499 43 H 2.447902 6.803962 11.093736 6.175777 6.676118 44 H 8.004248 6.338990 7.069734 4.613562 3.127905 45 H 4.436945 8.684139 12.658761 7.045630 7.964519 46 H 4.894650 7.421948 10.131594 3.959444 5.995372 47 H 6.780631 10.840858 14.517539 8.505529 9.636005 48 H 7.110597 9.882579 12.395968 6.213110 8.106546 6 7 8 9 10 6 N 0.000000 7 N 5.076089 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653126 12.650048 0.000000 10 C 3.219778 2.971847 4.484031 10.357998 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560742 2.423776 3.604928 10.391019 1.545683 13 C 4.661748 3.413566 4.376849 11.802354 1.533383 14 C 3.018268 5.374886 7.004330 10.083404 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289724 4.634797 12.902591 2.575382 17 C 5.488476 3.707324 4.706402 12.196292 2.545599 18 C 1.375811 5.973001 7.738642 6.862019 4.427778 19 C 6.842751 5.211846 5.178305 14.200117 3.864622 20 C 6.823628 4.730793 5.240670 13.550681 3.840644 21 C 6.036067 2.196824 1.321908 12.239245 3.590379 22 C 2.313000 6.458710 7.928451 7.772943 4.804337 23 C 7.386169 5.372002 5.440595 14.472755 4.330026 24 C 2.450739 6.681802 8.582100 5.392648 5.533338 25 C 6.385374 1.323068 1.352047 11.694479 4.115735 26 C 3.739551 7.862292 9.654470 4.830679 6.822996 27 C 2.824419 6.477758 8.557763 4.833366 5.586922 28 C 4.872929 8.715722 10.576114 3.508789 7.918818 29 C 4.208938 7.485391 9.581645 3.511291 6.878003 30 C 5.066115 8.551877 10.547452 2.591305 7.948110 31 C 6.461059 9.681165 11.682614 1.162248 9.264828 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940052 2.725272 4.166195 9.409599 2.157530 34 H 4.034935 3.299853 3.917332 11.068478 2.192961 35 H 2.782155 5.277337 7.149379 9.292571 2.821640 36 H 4.055076 5.497627 6.954242 11.043917 2.762719 37 H 3.255055 6.380696 7.965403 10.132138 3.498323 38 H 3.769593 1.929056 4.057151 9.677411 1.932008 39 H 5.258210 3.564522 4.956433 11.492171 2.703829 40 H 7.575518 6.043430 5.725228 15.040095 4.727884 41 H 7.566501 5.313058 5.835532 13.962476 4.710960 42 H 6.385517 3.225927 2.150441 12.848344 3.997231 43 H 3.356522 7.315577 8.669439 7.745193 5.823515 44 H 7.091493 2.102306 2.148093 11.856039 4.950860 45 H 4.102941 8.278263 9.914087 5.632488 7.118238 46 H 2.440835 5.731398 7.891581 5.654987 4.800054 47 H 5.840504 9.667124 11.452906 3.488472 8.900255 48 H 4.838903 7.619981 9.775774 3.493138 7.203198 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640715 1.396149 3.620052 4.910188 18 C 3.670694 4.427412 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162067 21 C 4.891701 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543761 7.031998 5.322559 3.580382 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685253 8.328175 6.595624 4.727017 27 C 5.209635 5.785384 7.039586 5.365040 4.114399 28 C 7.353956 7.809123 9.428931 7.668573 5.973147 29 C 6.571071 7.051358 8.307930 6.635091 5.499452 30 C 7.534305 7.974358 9.425683 7.691130 6.301630 31 C 8.908446 9.295372 10.723866 8.996556 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604761 43 H 4.946233 5.441167 7.184536 5.796171 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352387 6.867382 8.598831 6.902596 4.858215 46 H 4.552319 5.179643 6.189231 4.603433 3.702329 47 H 8.295290 8.715223 10.415137 8.644093 6.871676 48 H 7.033789 7.480667 8.555455 6.964806 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384410 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288952 6.806561 4.478980 4.968643 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639040 1.386728 1.385781 24 C 7.903838 7.786318 1.469629 9.254918 9.154905 25 C 4.861518 4.328649 7.237745 5.529105 5.053337 26 C 9.117619 9.145218 2.510049 10.482706 10.510231 27 C 8.097922 7.561348 2.478922 9.399759 8.933404 28 C 10.310570 10.136680 3.778514 11.668277 11.514812 29 C 9.417335 8.728037 3.758380 10.702007 10.089643 30 C 10.450991 9.955826 4.270742 11.773993 11.330046 31 C 11.795447 11.172365 5.699779 13.103942 12.536802 32 H 2.737326 3.840783 4.307101 3.963156 4.805919 33 H 4.134278 4.488498 3.602845 5.466096 5.744433 34 H 2.891722 4.130450 4.755226 4.170793 5.125248 35 H 4.566250 3.837881 4.079913 5.586693 4.992768 36 H 3.377546 2.988434 5.339510 4.157673 3.834869 37 H 4.549277 4.619436 4.296258 5.509134 5.565856 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777228 7.078292 4.330018 5.335731 43 H 7.566083 8.324836 2.218450 8.906869 9.576065 44 H 5.749554 4.879501 7.945255 6.311827 5.509610 45 H 9.243668 9.539399 2.743479 10.610962 10.878280 46 H 7.330837 6.597818 2.663345 8.588038 7.958783 47 H 11.244276 11.168492 4.655468 12.610664 12.545277 48 H 9.755264 8.808440 4.626447 10.985241 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029964 8.838848 0.000000 24 C 7.794538 2.538645 9.791055 0.000000 25 C 2.086570 7.652993 5.590020 7.924484 0.000000 26 C 8.852611 3.030026 11.093488 1.402127 9.055827 27 C 7.936066 3.772589 9.744819 1.401826 7.709472 28 C 9.883978 4.412454 12.195320 2.423649 9.872893 29 C 9.069353 4.954926 10.977512 2.423791 8.649492 30 C 9.987146 5.218168 12.148554 2.801346 9.692504 31 C 11.210936 6.623674 13.417957 4.230402 10.765330 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810969 6.127738 4.619759 3.868348 34 H 2.646651 4.575538 5.115135 6.014865 4.133100 35 H 6.382244 4.856902 5.738621 4.878539 6.504968 36 H 6.127435 5.779513 4.325406 6.384901 6.556327 37 H 6.989405 4.637626 5.936477 5.353092 7.577072 38 H 3.679610 5.651646 5.129467 5.596206 3.147046 39 H 4.684176 7.266561 3.374083 7.406547 4.284262 40 H 4.983932 8.500547 2.161516 9.970625 6.271239 41 H 5.760230 9.423686 2.143443 9.829094 5.527621 42 H 1.081255 6.924628 5.119670 8.182869 3.146343 43 H 7.595596 1.080581 9.809716 2.947932 8.457565 44 H 3.131922 8.474917 6.178975 8.491063 1.081304 45 H 9.020298 2.734645 11.339593 2.163448 9.450573 46 H 7.315662 4.032622 8.835658 2.144818 6.982013 47 H 10.746611 5.075064 13.187781 3.407519 10.795537 48 H 9.384275 5.896530 11.128790 3.407726 8.735399 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133304 8.072624 7.511672 8.386584 33 H 5.709758 4.911588 6.804961 6.148377 6.998997 34 H 7.048164 6.464174 8.264029 7.770566 8.588516 35 H 6.211565 4.667520 7.149913 5.852162 7.001058 36 H 7.676297 6.349133 8.732418 7.586809 8.698697 37 H 6.506709 5.546884 7.603076 6.796086 7.734583 38 H 6.924805 5.236907 7.774023 6.310401 7.511403 39 H 8.794842 7.002202 9.678299 8.076358 9.363720 40 H 11.139581 10.224118 12.374199 11.553808 12.569803 41 H 11.209323 9.477711 12.141180 10.556064 11.849049 42 H 9.172725 8.486699 10.285274 9.676617 10.519791 43 H 2.924132 4.318469 4.259327 5.319256 5.300019 44 H 9.621293 8.125527 10.326241 8.943098 10.019328 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314898 3.267284 0.000000 34 H 9.949101 2.606438 1.780764 0.000000 35 H 8.242553 3.058884 4.237519 4.730085 0.000000 36 H 9.976722 2.501385 4.709216 4.529977 1.776824 37 H 9.043362 2.479274 4.850793 4.872645 1.774743 38 H 8.676871 4.031684 2.579978 3.457965 3.467100 39 H 10.511520 4.295909 4.523059 4.587541 3.519187 40 H 13.926521 4.492675 6.144100 4.649957 6.461707 41 H 12.992839 5.783570 6.598872 6.127112 5.550930 42 H 11.790342 4.886868 3.595790 2.547121 6.814287 43 H 6.634988 5.148145 4.651360 5.356386 5.914036 44 H 10.994512 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913863 7.067250 6.678382 46 H 4.599323 5.561071 4.424059 5.957845 3.807789 47 H 2.672071 8.952577 7.694218 9.104387 8.170296 48 H 2.674057 8.040047 6.640359 8.296662 6.069001 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676649 2.427349 0.000000 40 H 4.968825 6.162080 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391013 7.161938 4.508362 5.347402 4.613578 43 H 6.816737 5.600452 6.645072 8.327409 9.339358 44 H 7.239612 8.323978 3.672052 4.670916 7.088258 45 H 7.989398 6.720087 7.451804 9.301074 11.178758 46 H 5.514426 4.931938 4.326776 5.982572 9.464912 47 H 9.719784 8.518041 8.804422 10.736524 13.278709 48 H 7.830840 7.208483 6.397992 8.050648 11.895042 41 42 43 44 45 41 H 0.000000 42 H 6.216474 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794835 4.163030 9.281440 0.000000 45 H 11.648704 9.217470 2.264306 10.098727 0.000000 46 H 8.457020 7.930536 4.785622 7.373410 4.294283 47 H 13.193128 11.100788 4.711442 11.255818 2.455788 48 H 10.499111 10.081581 6.340759 8.909097 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978727255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3212 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000001375 -0.000000909 2 9 0.000000175 -0.000001172 -0.000000258 3 9 -0.000000019 0.000000360 -0.000000128 4 8 -0.000000093 0.000000625 0.000000249 5 7 -0.000000171 -0.000000462 0.000001358 6 7 0.000000085 -0.000000083 -0.000000601 7 7 -0.000000134 0.000000102 0.000001592 8 7 -0.000000229 -0.000000706 0.000002362 9 7 -0.000000173 0.000001370 0.000000076 10 6 -0.000000022 -0.000000028 0.000000033 11 6 0.000000086 -0.000000208 -0.000000776 12 6 0.000000037 -0.000000668 0.000000571 13 6 -0.000000006 0.000000076 -0.000000012 14 6 0.000000080 0.000000468 -0.000001269 15 6 0.000000129 -0.000000415 -0.000000738 16 6 0.000000054 -0.000000471 -0.000000315 17 6 -0.000000070 0.000000754 0.000000153 18 6 0.000000119 -0.000000420 -0.000000665 19 6 0.000000053 -0.000000419 -0.000000243 20 6 -0.000000104 0.000000858 0.000000080 21 6 -0.000000073 -0.000000898 0.000001655 22 6 0.000000196 -0.000001148 -0.000000786 23 6 -0.000000020 0.000000257 -0.000000037 24 6 0.000000063 -0.000000052 -0.000000494 25 6 -0.000000183 0.000000056 0.000002217 26 6 0.000000070 -0.000000391 -0.000000581 27 6 -0.000000059 0.000000655 -0.000000224 28 6 0.000000044 -0.000000033 -0.000000401 29 6 -0.000000142 0.000001037 -0.000000127 30 6 -0.000000068 0.000000691 -0.000000195 31 6 -0.000000031 0.000001119 -0.000000083 32 1 0.000000178 -0.000000658 -0.000000949 33 1 0.000000002 -0.000000648 0.000000627 34 1 0.000000092 -0.000001153 0.000000369 35 1 0.000000012 0.000000901 -0.000001078 36 1 0.000000073 0.000000635 -0.000001296 37 1 0.000000161 0.000000300 -0.000001821 38 1 -0.000000151 0.000000664 0.000000772 39 1 -0.000000161 0.000001208 0.000000237 40 1 0.000000143 -0.000000873 -0.000000368 41 1 -0.000000174 0.000001390 0.000000174 42 1 0.000000017 -0.000001435 0.000001440 43 1 0.000000262 -0.000001574 -0.000000862 44 1 -0.000000333 0.000000466 0.000002637 45 1 0.000000188 -0.000000945 -0.000000767 46 1 -0.000000079 0.000000930 -0.000000184 47 1 0.000000098 -0.000000288 -0.000000505 48 1 -0.000000176 0.000001599 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002637 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000020 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -4.68D-11 DEPred=-3.36D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-8.91827656D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09070 A78 2.09209 -0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 -0.00000 0.00000 -0.00001 -0.00001 3.10187 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00001 -0.00001 -0.99422 D11 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3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.196447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721204 2.571828 2 9 0 -3.563312 -1.081526 1.750245 3 9 0 -7.003131 -1.086631 -1.416496 4 8 0 -0.861106 0.263049 -1.266398 5 7 0 -2.108822 2.032589 0.713301 6 7 0 1.543389 -1.030771 0.240097 7 7 0 -1.804705 2.730455 -0.400485 8 7 0 -3.488031 3.731841 0.714535 9 7 0 8.626470 0.976523 -1.667315 10 6 0 -1.548774 -0.219143 -0.143072 11 6 0 -0.888382 -1.573923 0.260458 12 6 0 -1.411894 0.799747 1.011166 13 6 0 -3.027569 -0.455746 -0.472384 14 6 0 -0.801907 -2.522835 -0.936006 15 6 0 0.473214 -1.397021 0.874664 16 6 0 -3.961895 -0.872450 0.475493 17 6 0 -3.506014 -0.265212 -1.770082 18 6 0 2.642924 -0.977225 1.065332 19 6 0 -5.298922 -1.091109 0.190643 20 6 0 -4.839343 -0.472329 -2.107404 21 6 0 -3.115158 2.640378 1.360378 22 6 0 2.394476 -1.319025 2.371418 23 6 0 -5.715831 -0.882097 -1.115311 24 6 0 3.936056 -0.568143 0.499406 25 6 0 -2.661493 3.737625 -0.355435 26 6 0 5.118847 -0.609010 1.251267 27 6 0 3.995129 -0.122777 -0.828477 28 6 0 6.325101 -0.212450 0.699464 29 6 0 5.197011 0.275407 -1.390880 30 6 0 6.371555 0.234005 -0.628620 31 6 0 7.614847 0.643418 -1.202043 32 1 0 -1.536532 -2.017181 1.023374 33 1 0 -0.351240 1.024868 1.150484 34 1 0 -1.821718 0.405567 1.941231 35 1 0 -0.139615 -2.106725 -1.696438 36 1 0 -1.790424 -2.680067 -1.375176 37 1 0 -0.406696 -3.491378 -0.618887 38 1 0 -1.041931 1.220524 -1.327607 39 1 0 -2.795727 0.047160 -2.527371 40 1 0 -5.987949 -1.412770 0.962306 41 1 0 -5.199556 -0.321568 -3.118712 42 1 0 -3.531587 2.262135 2.283759 43 1 0 3.077079 -1.351348 3.208475 44 1 0 -2.680810 4.500118 -1.121888 45 1 0 5.103971 -0.961083 2.277631 46 1 0 3.079686 -0.093665 -1.408929 47 1 0 7.235631 -0.248633 1.288018 48 1 0 5.233754 0.620451 -2.418782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608784 4.267309 6.290361 0.000000 5 N 5.067081 3.590057 6.182219 2.933816 0.000000 6 N 2.560281 5.325553 8.705770 3.118508 4.790276 7 N 5.927928 4.716941 6.528863 2.779978 1.349082 8 N 7.147231 4.924111 6.333633 4.780936 2.188533 9 N 9.349040 12.825992 15.767180 9.522809 11.046679 10 C 3.857066 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388827 3.834250 12 C 3.665026 2.951953 6.380744 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905470 14 C 3.915713 4.113232 6.383474 2.806031 5.017981 15 C 1.748712 4.142429 7.825694 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453938 17 C 6.246778 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244786 9.960815 4.387878 5.635778 19 C 6.524281 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132122 4.656902 21 C 5.947502 3.769007 6.059535 4.199094 1.341949 22 C 1.711967 5.994789 10.134955 5.131810 5.853406 23 C 7.483953 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620281 11.117793 5.178968 6.584080 25 C 7.067891 5.335858 6.576406 4.017951 2.086813 26 C 4.704571 8.709313 12.421249 6.546676 7.714056 27 C 4.969551 8.043571 11.056062 4.891181 6.654389 28 C 6.078418 9.981991 13.523434 7.465406 8.727626 29 C 6.287440 9.404850 12.275964 6.059409 7.803234 30 C 6.763994 10.300058 13.462803 7.260785 8.772254 31 C 8.189154 11.689425 14.721560 8.484727 10.007401 32 H 2.771181 2.347686 6.058267 3.301318 4.101743 33 H 3.279858 3.887675 7.436093 2.584889 2.072613 34 H 3.390603 2.298058 6.352010 3.351413 2.058505 35 H 4.375490 4.965114 6.944553 2.514222 5.178662 36 H 4.786871 3.932775 5.450969 3.088267 5.164517 37 H 3.825560 4.624326 7.066254 3.836858 5.931793 38 H 5.200353 4.596735 6.392713 0.976322 2.441928 39 H 6.453544 4.490114 4.496863 2.319358 3.862088 40 H 6.927126 2.570882 2.606848 5.836095 5.194240 41 H 8.345636 5.192454 2.595331 4.753419 5.457015 42 H 5.849621 3.386106 6.079288 4.871491 2.131499 43 H 2.447901 6.803972 11.093740 6.175764 6.676114 44 H 8.004228 6.338983 7.069725 4.613563 3.127904 45 H 4.436945 8.684148 12.658762 7.045622 7.964520 46 H 4.894651 7.421972 10.131596 3.959470 5.995451 47 H 6.780631 10.840873 14.517540 8.505528 9.636030 48 H 7.110598 9.882605 12.395970 6.213135 8.106633 6 7 8 9 10 6 N 0.000000 7 N 5.076111 0.000000 8 N 6.944260 2.253803 0.000000 9 N 7.605097 10.653195 12.650143 0.000000 10 C 3.219787 2.971849 4.484025 10.358017 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560765 2.423776 3.604928 10.391067 1.545683 13 C 4.661752 3.413567 4.376835 11.802367 1.533382 14 C 3.018259 5.374890 7.004322 10.083383 2.548245 15 C 1.296953 4.883746 6.482463 8.864026 2.551787 16 C 5.512588 4.289723 4.634780 12.902607 2.575381 17 C 5.488476 3.707326 4.706387 12.196296 2.545598 18 C 1.375811 5.973016 7.738667 6.862020 4.427783 19 C 6.842756 5.211845 5.178285 14.200129 3.864622 20 C 6.823627 4.730795 5.240652 13.550682 3.840644 21 C 6.036093 2.196825 1.321908 12.239329 3.590373 22 C 2.313000 6.458704 7.928455 7.772944 4.804334 23 C 7.386170 5.372002 5.440575 14.472760 4.330026 24 C 2.450739 6.681833 8.582145 5.392649 5.533348 25 C 6.385397 1.323068 1.352047 11.694565 4.115733 26 C 3.739552 7.862308 9.654502 4.830679 6.823001 27 C 2.824418 6.477823 8.557841 4.833367 5.586942 28 C 4.872929 8.715752 10.576163 3.508789 7.918827 29 C 4.208937 7.485465 9.581736 3.511292 6.878025 30 C 5.066115 8.551932 10.547528 2.591305 7.948126 31 C 6.461059 9.681228 11.682702 1.162248 9.264846 32 H 3.327527 4.963802 6.079061 10.931088 2.143289 33 H 2.940081 2.725269 4.166199 9.409655 2.157531 34 H 4.034956 3.299853 3.917331 11.068525 2.192962 35 H 2.782148 5.277341 7.149373 9.292552 2.821639 36 H 4.055070 5.497633 6.954231 11.043898 2.762720 37 H 3.255038 6.380700 7.965396 10.132099 3.498323 38 H 3.769603 1.929059 4.057150 9.677444 1.932008 39 H 5.258208 3.564525 4.956422 11.492172 2.703830 40 H 7.575524 6.043429 5.725208 15.040109 4.727884 41 H 7.566497 5.313060 5.835515 13.962471 4.710959 42 H 6.385543 3.225927 2.150441 12.848429 3.997223 43 H 3.356522 7.315567 8.669442 7.745196 5.823510 44 H 7.091516 2.102306 2.148093 11.856130 4.950859 45 H 4.102943 8.278259 9.914096 5.632488 7.118236 46 H 2.440833 5.731482 7.891673 5.654987 4.800081 47 H 5.840505 9.667144 11.452946 3.488472 8.900261 48 H 4.838901 7.620075 9.775886 3.493138 7.203225 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897940 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834270 4.483827 17 C 3.561996 3.640716 1.396149 3.620047 4.910186 18 C 3.670694 4.427428 5.898390 4.273304 2.218158 19 C 4.437438 4.399725 2.449967 4.852044 5.820569 20 C 4.736071 4.805315 2.440510 4.677354 6.162065 21 C 4.891696 2.531991 3.598982 6.106004 5.423368 22 C 3.911302 4.563764 6.183125 4.754480 2.436720 23 C 5.067112 5.086686 2.796763 5.183707 6.521458 24 C 4.933953 5.543789 7.032004 5.322549 3.580381 25 C 5.633453 3.472783 4.210944 6.556561 6.140368 26 C 6.164378 6.685270 8.328178 6.595621 4.727018 27 C 5.209633 5.785433 7.039599 5.365016 4.114398 28 C 7.353956 7.809149 9.428937 7.668565 5.973147 29 C 6.571069 7.051411 8.307944 6.635065 5.499451 30 C 7.534305 7.974399 9.425693 7.691113 6.301630 31 C 8.908446 9.295417 10.723878 8.996537 7.712264 32 H 1.094813 2.819710 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140380 2.573198 34 H 2.759438 1.090117 2.832221 4.230136 3.107025 35 H 2.161937 4.171019 3.544618 1.090888 2.736751 36 H 2.170837 4.236392 2.700586 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771433 3.741284 39 H 3.746715 3.873322 2.128294 3.621138 4.934114 40 H 5.150160 5.083099 3.426088 5.633016 6.461777 41 H 5.619022 5.714860 3.426162 5.380437 7.020254 42 H 5.078939 2.872484 3.903490 6.380751 5.604766 43 H 4.946233 5.441164 7.184535 5.796175 3.496981 44 H 6.482103 4.455649 5.010258 7.272324 6.979279 45 H 6.352389 6.867384 8.598830 6.902603 4.858216 46 H 4.552316 5.179705 6.189247 4.603400 3.702328 47 H 8.295291 8.715242 10.415141 8.644090 6.871676 48 H 7.033786 7.480730 8.555473 6.964774 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631933 6.808522 0.000000 19 C 1.384411 2.782277 7.990681 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720208 4.288939 6.806586 4.478962 4.968629 22 C 6.648114 7.285487 1.372740 7.999757 8.550139 23 C 2.367919 2.385909 8.639042 1.386727 1.385781 24 C 7.903848 7.786318 1.469629 9.254926 9.154904 25 C 4.861510 4.328643 7.237765 5.529096 5.053329 26 C 9.117626 9.145216 2.510049 10.482713 10.510228 27 C 8.097937 7.561352 2.478921 9.399769 8.933405 28 C 10.310580 10.136679 3.778514 11.668284 11.514810 29 C 9.417351 8.728042 3.758380 10.702019 10.089644 30 C 10.451005 9.955828 4.270742 11.774004 11.330046 31 C 11.795463 11.172368 5.699779 13.103953 12.536802 32 H 2.737329 3.840787 4.307101 3.963160 4.805923 33 H 4.134279 4.488498 3.602867 5.466097 5.744432 34 H 2.891725 4.130453 4.755244 4.170797 5.125252 35 H 4.566240 3.837869 4.079910 5.586681 4.992754 36 H 3.377535 2.988431 5.339506 4.157660 3.834862 37 H 4.549274 4.619434 4.296248 5.509130 5.565851 38 H 4.019690 2.911169 4.912679 5.076486 4.230151 39 H 3.350049 1.084237 6.598167 3.866425 2.150024 40 H 2.152632 3.865596 8.642470 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644257 4.777212 7.078319 4.329995 5.335712 43 H 7.566088 8.324832 2.218450 8.906876 9.576063 44 H 5.749547 4.879496 7.945273 6.311819 5.509603 45 H 9.243673 9.539395 2.743479 10.610967 10.878276 46 H 7.330854 6.597826 2.663345 8.588050 7.958786 47 H 11.244284 11.168490 4.655468 12.610671 12.545274 48 H 9.755283 8.808448 4.626447 10.985254 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029947 8.838849 0.000000 24 C 7.794581 2.538646 9.791057 0.000000 25 C 2.086570 7.652991 5.590011 7.924522 0.000000 26 C 8.852641 3.030026 11.093490 1.402127 9.055851 27 C 7.936138 3.772590 9.744823 1.401826 7.709546 28 C 9.884023 4.412454 12.195322 2.423650 9.872932 29 C 9.069436 4.954927 10.977517 2.423792 8.649578 30 C 9.987215 5.218169 12.148557 2.801346 9.692572 31 C 11.211014 6.623676 13.417961 4.230403 10.765409 32 H 4.929349 4.213961 4.830003 5.685373 6.023657 33 H 3.208297 3.810967 6.127738 4.619794 3.868348 34 H 2.646650 4.575540 5.115138 6.014893 4.133099 35 H 6.382239 4.856907 5.738607 4.878530 6.504967 36 H 6.127423 5.779515 4.325395 6.384893 6.556326 37 H 6.989398 4.637629 5.936472 5.353072 7.577071 38 H 3.679609 5.651636 5.129467 5.596218 3.147046 39 H 4.684166 7.266554 3.374083 7.406544 4.284258 40 H 4.983914 8.500555 2.161516 9.970634 6.271229 41 H 5.760216 9.423682 2.143443 9.829089 5.527614 42 H 1.081255 6.924638 5.119648 8.182914 3.146343 43 H 7.595600 1.080581 9.809719 2.947933 8.457560 44 H 3.131922 8.474913 6.178967 8.491101 1.081304 45 H 9.020308 2.734645 11.339594 2.163449 9.450573 46 H 7.315746 4.032623 8.835664 2.144818 6.982104 47 H 10.746648 5.075064 13.187783 3.407519 10.795566 48 H 9.384374 5.896531 11.128796 3.407726 8.735509 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133301 8.072623 7.511670 8.386582 33 H 5.709778 4.911650 6.804991 6.148440 6.999046 34 H 7.048181 6.464220 8.264054 7.770616 8.588556 35 H 6.211565 4.667495 7.149907 5.852136 7.001042 36 H 7.676295 6.349113 8.732412 7.586787 8.698682 37 H 6.506700 5.546843 7.603059 6.796041 7.734550 38 H 6.924808 5.236942 7.774033 6.310440 7.511429 39 H 8.794837 7.002203 9.678294 8.076360 9.363719 40 H 11.139589 10.224130 12.374209 11.553820 12.569815 41 H 11.209317 9.477707 12.141174 10.556060 11.849044 42 H 9.172760 8.486770 10.285322 9.676698 10.519861 43 H 2.924132 4.318471 4.259328 5.319258 5.300021 44 H 9.621315 8.125602 10.326280 8.943188 10.019399 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314952 3.267282 0.000000 34 H 9.949146 2.606434 1.780764 0.000000 35 H 8.242535 3.058884 4.237527 4.730087 0.000000 36 H 9.976705 2.501384 4.709220 4.529975 1.776824 37 H 9.043326 2.479275 4.850797 4.872645 1.774743 38 H 8.676901 4.031684 2.579975 3.457966 3.467102 39 H 10.511521 4.295913 4.523058 4.587544 3.519177 40 H 13.926534 4.492678 6.144101 4.649960 6.461695 41 H 12.992834 5.783574 6.598871 6.127115 5.550915 42 H 11.790421 4.886856 3.595795 2.547120 6.814278 43 H 6.634990 5.148146 4.651355 5.356386 5.914042 44 H 10.994595 6.956055 4.761086 5.185180 7.101983 45 H 4.581163 6.839940 5.913864 7.067253 6.678391 46 H 4.599323 5.561068 4.424135 5.957900 3.807751 47 H 2.672071 8.952576 7.694240 9.104407 8.170295 48 H 2.674057 8.040043 6.640435 8.296721 6.068967 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972042 4.807060 0.000000 39 H 3.126652 4.676648 2.427349 0.000000 40 H 4.968810 6.162075 6.053184 4.949699 0.000000 41 H 4.497179 6.266445 4.782463 2.502806 4.297324 42 H 6.390994 7.161927 4.508359 5.347390 4.613554 43 H 6.816740 5.600457 6.645059 8.327401 9.339367 44 H 7.239613 8.323978 3.672054 4.670913 7.088249 45 H 7.989405 6.720093 7.451796 9.301066 11.178765 46 H 5.514398 4.931884 4.326827 5.982577 9.464925 47 H 9.719781 8.518030 8.804427 10.736519 13.278718 48 H 7.830811 7.208428 6.398044 8.050654 11.895056 41 42 43 44 45 41 H 0.000000 42 H 6.216457 0.000000 43 H 10.468832 7.588598 0.000000 44 H 5.794829 4.163030 9.281433 0.000000 45 H 11.648698 9.217485 2.264303 10.098726 0.000000 46 H 8.457018 7.930616 4.785624 7.373503 4.294284 47 H 13.193122 11.100830 4.711442 11.255847 2.455788 48 H 10.499108 10.081677 6.340761 8.909213 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757883 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6972941416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2822 2554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000001387 -0.000001024 2 9 0.000000140 -0.000001131 -0.000000469 3 9 0.000000028 0.000000369 -0.000000071 4 8 -0.000000147 0.000000624 0.000000142 5 7 0.000000081 -0.000000763 0.000001105 6 7 0.000000177 0.000000021 -0.000000557 7 7 -0.000000252 0.000000192 0.000001699 8 7 -0.000000087 -0.000000246 0.000002071 9 7 -0.000000123 0.000001430 0.000000053 10 6 0.000000154 -0.000000028 0.000000101 11 6 0.000000078 -0.000000087 -0.000000652 12 6 -0.000000062 -0.000000500 0.000000564 13 6 0.000000043 0.000000119 -0.000000159 14 6 0.000000163 0.000000369 -0.000001341 15 6 0.000000168 -0.000000568 -0.000000649 16 6 -0.000000042 -0.000000619 0.000000243 17 6 -0.000000180 0.000000751 -0.000000014 18 6 -0.000000079 -0.000000483 -0.000000758 19 6 0.000000190 -0.000000392 -0.000000125 20 6 -0.000000172 0.000000835 0.000000148 21 6 0.000000033 -0.000001027 0.000001753 22 6 0.000000371 -0.000001140 -0.000000805 23 6 -0.000000057 0.000000338 -0.000000403 24 6 0.000000077 -0.000000055 -0.000000445 25 6 -0.000000412 -0.000000062 0.000002308 26 6 0.000000108 -0.000000438 -0.000000582 27 6 -0.000000090 0.000000704 -0.000000274 28 6 0.000000038 -0.000000104 -0.000000228 29 6 -0.000000202 0.000001053 -0.000000144 30 6 -0.000000081 0.000000723 -0.000000255 31 6 -0.000000055 0.000001083 -0.000000060 32 1 0.000000146 -0.000000636 -0.000000966 33 1 -0.000000028 -0.000000650 0.000000648 34 1 0.000000067 -0.000001234 0.000000385 35 1 0.000000015 0.000000923 -0.000001075 36 1 0.000000042 0.000000649 -0.000001293 37 1 0.000000136 0.000000334 -0.000001795 38 1 -0.000000123 0.000000635 0.000000813 39 1 -0.000000116 0.000001191 0.000000266 40 1 0.000000094 -0.000000879 -0.000000356 41 1 -0.000000162 0.000001381 0.000000210 42 1 -0.000000067 -0.000001471 0.000001609 43 1 0.000000273 -0.000001552 -0.000000853 44 1 -0.000000301 0.000000395 0.000002669 45 1 0.000000182 -0.000000965 -0.000000803 46 1 -0.000000053 0.000000945 -0.000000160 47 1 0.000000118 -0.000000293 -0.000000529 48 1 -0.000000176 0.000001647 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000733 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 0.000000062 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= 5.50D-11 DEPred=-6.20D-12 R=-8.88D+00 Trust test=-8.88D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-8.37920933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23782 0.76218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 -0.00000 0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 -0.00000 0.00000 -0.00000 2.04996 R49 2.64717 0.00000 -0.00000 0.00000 0.00000 2.64717 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.603794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721234 2.571823 2 9 0 -3.563307 -1.081517 1.750252 3 9 0 -7.003142 -1.086618 -1.416472 4 8 0 -0.861108 0.263027 -1.266411 5 7 0 -2.108802 2.032588 0.713282 6 7 0 1.543383 -1.030778 0.240098 7 7 0 -1.804687 2.730442 -0.400511 8 7 0 -3.487991 3.731857 0.714517 9 7 0 8.626454 0.976577 -1.667294 10 6 0 -1.548773 -0.219154 -0.143079 11 6 0 -0.888386 -1.573935 0.260457 12 6 0 -1.411883 0.799742 1.011152 13 6 0 -3.027571 -0.455751 -0.472383 14 6 0 -0.801915 -2.522853 -0.936004 15 6 0 0.473210 -1.397036 0.874662 16 6 0 -3.961895 -0.872445 0.475501 17 6 0 -3.506021 -0.265221 -1.770079 18 6 0 2.642919 -0.977237 1.065331 19 6 0 -5.298925 -1.091097 0.190658 20 6 0 -4.839353 -0.472332 -2.107394 21 6 0 -3.115124 2.640393 1.360365 22 6 0 2.394474 -1.319050 2.371415 23 6 0 -5.715838 -0.882090 -1.115295 24 6 0 3.936049 -0.568144 0.499409 25 6 0 -2.661463 3.737623 -0.355460 26 6 0 5.118843 -0.609030 1.251264 27 6 0 3.995116 -0.122746 -0.828464 28 6 0 6.325095 -0.212456 0.699465 29 6 0 5.196996 0.275452 -1.390862 30 6 0 6.371543 0.234032 -0.628608 31 6 0 7.614832 0.643459 -1.202026 32 1 0 -1.536538 -2.017187 1.023374 33 1 0 -0.351227 1.024856 1.150467 34 1 0 -1.821707 0.405569 1.941221 35 1 0 -0.139620 -2.106749 -1.696436 36 1 0 -1.790433 -2.680080 -1.375174 37 1 0 -0.406711 -3.491396 -0.618880 38 1 0 -1.041926 1.220503 -1.327625 39 1 0 -2.795736 0.047142 -2.527374 40 1 0 -5.987950 -1.412750 0.962325 41 1 0 -5.199570 -0.321574 -3.118702 42 1 0 -3.531550 2.262162 2.283752 43 1 0 3.077077 -1.351377 3.208471 44 1 0 -2.680778 4.500110 -1.121919 45 1 0 5.103971 -0.961129 2.277619 46 1 0 3.079671 -0.093620 -1.408912 47 1 0 7.235627 -0.248654 1.288014 48 1 0 5.233735 0.620521 -2.418756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608795 4.267310 6.290360 0.000000 5 N 5.067095 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325545 8.705770 3.118506 4.790258 7 N 5.927943 4.716943 6.528863 2.779976 1.349082 8 N 7.147244 4.924123 6.333648 4.780938 2.188533 9 N 9.349039 12.825975 15.767179 9.522798 11.046630 10 C 3.857073 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665040 2.951953 6.380743 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905472 14 C 3.915706 4.113235 6.383481 2.806029 5.017981 15 C 1.748712 4.142424 7.825694 3.020001 4.295946 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244777 9.960813 4.387879 5.635764 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656903 21 C 5.947515 3.769018 6.059547 4.199097 1.341949 22 C 1.711967 5.994782 10.134954 5.131818 5.853407 23 C 7.483952 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620269 11.117793 5.178966 6.584055 25 C 7.067905 5.335865 6.576413 4.017951 2.086813 26 C 4.704571 8.709303 12.421249 6.546678 7.714041 27 C 4.969550 8.043555 11.056061 4.891169 6.654342 28 C 6.078417 9.981979 13.523433 7.465405 8.727602 29 C 6.287439 9.404832 12.275963 6.059396 7.803182 30 C 6.763993 10.300043 13.462802 7.260777 8.772214 31 C 8.189154 11.689409 14.721559 8.484718 10.007355 32 H 2.771180 2.347684 6.058264 3.301317 4.101746 33 H 3.279874 3.887674 7.436092 2.584891 2.072613 34 H 3.390615 2.298056 6.352006 3.351413 2.058505 35 H 4.375483 4.965118 6.944565 2.514221 5.178661 36 H 4.786865 3.932782 5.450978 3.088260 5.164518 37 H 3.825547 4.624327 7.066259 3.836856 5.931793 38 H 5.200365 4.596736 6.392714 0.976322 2.441927 39 H 6.453549 4.490114 4.496863 2.319357 3.862088 40 H 6.927122 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595332 4.753419 5.457016 42 H 5.849632 3.386121 6.079304 4.871494 2.131499 43 H 2.447902 6.803964 11.093738 6.175773 6.676116 44 H 8.004243 6.338989 7.069732 4.613562 3.127905 45 H 4.436945 8.684142 12.658761 7.045628 7.964521 46 H 4.894650 7.421954 10.131595 3.959450 5.995391 47 H 6.780631 10.840862 14.517540 8.505529 9.636013 48 H 7.110598 9.882585 12.395968 6.213116 8.106568 6 7 8 9 10 6 N 0.000000 7 N 5.076095 0.000000 8 N 6.944241 2.253803 0.000000 9 N 7.605097 10.653144 12.650073 0.000000 10 C 3.219781 2.971848 4.484029 10.358003 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560748 2.423776 3.604928 10.391032 1.545683 13 C 4.661749 3.413566 4.376845 11.802358 1.533383 14 C 3.018265 5.374887 7.004328 10.083399 2.548245 15 C 1.296953 4.883745 6.482461 8.864026 2.551787 16 C 5.512584 4.289725 4.634793 12.902596 2.575382 17 C 5.488476 3.707324 4.706398 12.196293 2.545599 18 C 1.375811 5.973004 7.738649 6.862019 4.427779 19 C 6.842753 5.211846 5.178300 14.200121 3.864622 20 C 6.823628 4.730793 5.240665 13.550681 3.840644 21 C 6.036074 2.196824 1.321908 12.239267 3.590377 22 C 2.313000 6.458708 7.928452 7.772943 4.804336 23 C 7.386169 5.372002 5.440590 14.472756 4.330026 24 C 2.450739 6.681810 8.582112 5.392648 5.533340 25 C 6.385380 1.323068 1.352047 11.694501 4.115734 26 C 3.739551 7.862297 9.654480 4.830679 6.822998 27 C 2.824419 6.477773 8.557782 4.833366 5.586927 28 C 4.872929 8.715731 10.576128 3.508789 7.918821 29 C 4.208937 7.485409 9.581668 3.511291 6.878008 30 C 5.066115 8.551891 10.547472 2.591305 7.948114 31 C 6.461059 9.681181 11.682637 1.162248 9.264833 32 H 3.327528 4.963802 6.079067 10.931089 2.143289 33 H 2.940060 2.725271 4.166196 9.409615 2.157531 34 H 4.034941 3.299853 3.917332 11.068491 2.192961 35 H 2.782153 5.277338 7.149378 9.292566 2.821639 36 H 4.055075 5.497629 6.954239 11.043912 2.762719 37 H 3.255050 6.380697 7.965401 10.132128 3.498323 38 H 3.769595 1.929057 4.057150 9.677419 1.932008 39 H 5.258209 3.564523 4.956430 11.492171 2.703829 40 H 7.575520 6.043431 5.725224 15.040099 4.727884 41 H 7.566500 5.313059 5.835527 13.962475 4.710960 42 H 6.385525 3.225927 2.150441 12.848367 3.997229 43 H 3.356522 7.315574 8.669440 7.745194 5.823513 44 H 7.091499 2.102306 2.148093 11.856062 4.950860 45 H 4.102942 8.278263 9.914091 5.632488 7.118238 46 H 2.440835 5.731418 7.891603 5.654987 4.800060 47 H 5.840504 9.667131 11.452918 3.488472 8.900257 48 H 4.838903 7.620004 9.775802 3.493138 7.203205 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072685 0.000000 15 C 1.504156 2.897937 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834275 4.483825 17 C 3.561996 3.640715 1.396149 3.620051 4.910187 18 C 3.670694 4.427416 5.898387 4.273307 2.218158 19 C 4.437438 4.399725 2.449967 4.852050 5.820567 20 C 4.736072 4.805315 2.440510 4.677359 6.162066 21 C 4.891699 2.531991 3.598992 6.106010 5.423365 22 C 3.911302 4.563764 6.183125 4.754478 2.436720 23 C 5.067113 5.086685 2.796763 5.183714 6.521458 24 C 4.933953 5.543769 7.031999 5.322556 3.580382 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164377 6.685258 8.328176 6.595623 4.727017 27 C 5.209635 5.785396 7.039589 5.365034 4.114399 28 C 7.353956 7.809131 9.428933 7.668570 5.973147 29 C 6.571071 7.051371 8.307934 6.635084 5.499452 30 C 7.534305 7.974369 9.425685 7.691125 6.301630 31 C 8.908446 9.295384 10.723869 8.996551 7.712264 32 H 1.094813 2.819712 2.626509 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140377 2.573194 34 H 2.759437 1.090117 2.832219 4.230136 3.107021 35 H 2.161937 4.171017 3.544624 1.090888 2.736750 36 H 2.170837 4.236392 2.700589 1.093050 3.439774 37 H 2.163770 4.699069 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741285 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633022 6.461774 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078944 2.872485 3.903502 6.380760 5.604763 43 H 4.946233 5.441166 7.184536 5.796172 3.496981 44 H 6.482103 4.455649 5.010261 7.272324 6.979277 45 H 6.352387 6.867384 8.598831 6.902597 4.858215 46 H 4.552318 5.179658 6.189234 4.603425 3.702329 47 H 8.295290 8.715229 10.415139 8.644092 6.871676 48 H 7.033788 7.480683 8.555460 6.964798 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631927 6.808523 0.000000 19 C 1.384411 2.782277 7.990676 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720220 4.288948 6.806567 4.478975 4.968639 22 C 6.648110 7.285490 1.372740 7.999753 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903841 7.786318 1.469629 9.254920 9.154905 25 C 4.861516 4.328647 7.237750 5.529103 5.053335 26 C 9.117621 9.145217 2.510049 10.482708 10.510230 27 C 8.097926 7.561349 2.478921 9.399761 8.933404 28 C 10.310573 10.136680 3.778514 11.668279 11.514812 29 C 9.417339 8.728038 3.758380 10.702010 10.089643 30 C 10.450995 9.955826 4.270742 11.773996 11.330046 31 C 11.795452 11.172366 5.699779 13.103945 12.536802 32 H 2.737327 3.840785 4.307101 3.963157 4.805920 33 H 4.134278 4.488498 3.602851 5.466096 5.744433 34 H 2.891722 4.130450 4.755231 4.170794 5.125249 35 H 4.566247 3.837878 4.079912 5.586690 4.992765 36 H 3.377543 2.988433 5.339509 4.157669 3.834868 37 H 4.549276 4.619436 4.296255 5.509133 5.565855 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598170 3.866425 2.150025 40 H 2.152632 3.865596 8.642464 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644273 4.777224 7.078299 4.330012 5.335726 43 H 7.566085 8.324835 2.218450 8.906871 9.576064 44 H 5.749553 4.879500 7.945259 6.311826 5.509608 45 H 9.243670 9.539398 2.743479 10.610963 10.878279 46 H 7.330841 6.597820 2.663345 8.588041 7.958783 47 H 11.244279 11.168492 4.655468 12.610666 12.545277 48 H 9.755269 8.808442 4.626447 10.985244 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029959 8.838848 0.000000 24 C 7.794550 2.538645 9.791055 0.000000 25 C 2.086570 7.652992 5.590018 7.924494 0.000000 26 C 8.852620 3.030026 11.093488 1.402127 9.055834 27 C 7.936084 3.772589 9.744820 1.401826 7.709490 28 C 9.883991 4.412454 12.195320 2.423649 9.872904 29 C 9.069374 4.954926 10.977513 2.423791 8.649513 30 C 9.987164 5.218169 12.148555 2.801346 9.692521 31 C 11.210957 6.623675 13.417958 4.230403 10.765351 32 H 4.929356 4.213960 4.830000 5.685374 6.023660 33 H 3.208294 3.810968 6.127738 4.619768 3.868348 34 H 2.646651 4.575539 5.115135 6.014873 4.133100 35 H 6.382243 4.856904 5.738618 4.878537 6.504967 36 H 6.127432 5.779513 4.325403 6.384899 6.556327 37 H 6.989403 4.637627 5.936476 5.353087 7.577072 38 H 3.679610 5.651643 5.129467 5.596208 3.147046 39 H 4.684173 7.266559 3.374083 7.406546 4.284260 40 H 4.983928 8.500549 2.161516 9.970627 6.271237 41 H 5.760226 9.423685 2.143443 9.829093 5.527619 42 H 1.081255 6.924631 5.119663 8.182881 3.146343 43 H 7.595597 1.080581 9.809717 2.947932 8.457563 44 H 3.131922 8.474915 6.178973 8.491072 1.081304 45 H 9.020302 2.734645 11.339594 2.163448 9.450574 46 H 7.315682 4.032622 8.835659 2.144818 6.982034 47 H 10.746622 5.075064 13.187782 3.407519 10.795546 48 H 9.384300 5.896530 11.128791 3.407726 8.735426 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133303 8.072623 7.511672 8.386583 33 H 5.709764 4.911604 6.804970 6.148393 6.999010 34 H 7.048170 6.464186 8.264036 7.770579 8.588527 35 H 6.211564 4.667514 7.149911 5.852156 7.001054 36 H 7.676296 6.349128 8.732416 7.586803 8.698693 37 H 6.506706 5.546874 7.603071 6.796075 7.734574 38 H 6.924806 5.236915 7.774025 6.310410 7.511410 39 H 8.794841 7.002202 9.678297 8.076358 9.363719 40 H 11.139583 10.224121 12.374202 11.553811 12.569806 41 H 11.209321 9.477709 12.141178 10.556063 11.849047 42 H 9.172735 8.486717 10.285288 9.676638 10.519810 43 H 2.924132 4.318469 4.259327 5.319256 5.300019 44 H 9.621299 8.125545 10.326252 8.943120 10.019346 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314913 3.267283 0.000000 34 H 9.949114 2.606437 1.780764 0.000000 35 H 8.242549 3.058884 4.237521 4.730086 0.000000 36 H 9.976718 2.501384 4.709218 4.529976 1.776824 37 H 9.043353 2.479274 4.850794 4.872645 1.774743 38 H 8.676878 4.031684 2.579977 3.457965 3.467101 39 H 10.511521 4.295910 4.523059 4.587542 3.519185 40 H 13.926525 4.492676 6.144101 4.649957 6.461704 41 H 12.992838 5.783571 6.598872 6.127112 5.550927 42 H 11.790364 4.886865 3.595791 2.547121 6.814284 43 H 6.634988 5.148145 4.651358 5.356386 5.914038 44 H 10.994533 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913864 7.067252 6.678383 46 H 4.599323 5.561071 4.424078 5.957859 3.807780 47 H 2.672071 8.952577 7.694225 9.104394 8.170296 48 H 2.674057 8.040046 6.640379 8.296677 6.068993 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126650 4.676649 2.427349 0.000000 40 H 4.968821 6.162079 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391008 7.161936 4.508361 5.347398 4.613572 43 H 6.816738 5.600453 6.645067 8.327407 9.339361 44 H 7.239612 8.323978 3.672053 4.670914 7.088256 45 H 7.989399 6.720087 7.451802 9.301072 11.178760 46 H 5.514420 4.931926 4.326787 5.982573 9.464915 47 H 9.719782 8.518037 8.804424 10.736523 13.278712 48 H 7.830834 7.208470 6.398005 8.050649 11.895045 41 42 43 44 45 41 H 0.000000 42 H 6.216469 0.000000 43 H 10.468835 7.588591 0.000000 44 H 5.794833 4.163030 9.281437 0.000000 45 H 11.648702 9.217476 2.264305 10.098728 0.000000 46 H 8.457019 7.930555 4.785622 7.373431 4.294283 47 H 13.193127 11.100801 4.711442 11.255826 2.455788 48 H 10.499110 10.081606 6.340759 8.909125 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757877 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6977053935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2338 1792. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3340. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 -0.000001343 -0.000000940 2 9 0.000000149 -0.000001157 -0.000000363 3 9 -0.000000058 0.000000353 -0.000000133 4 8 -0.000000093 0.000000626 0.000000239 5 7 -0.000000150 -0.000000541 0.000001386 6 7 0.000000114 -0.000000032 -0.000000632 7 7 -0.000000124 0.000000076 0.000001628 8 7 -0.000000150 -0.000000637 0.000002298 9 7 -0.000000161 0.000001391 0.000000073 10 6 -0.000000036 -0.000000035 0.000000030 11 6 0.000000071 -0.000000192 -0.000000750 12 6 0.000000000 -0.000000620 0.000000557 13 6 -0.000000058 0.000000063 -0.000000013 14 6 0.000000082 0.000000437 -0.000001277 15 6 0.000000094 -0.000000486 -0.000000686 16 6 0.000000071 -0.000000486 -0.000000219 17 6 -0.000000039 0.000000750 0.000000188 18 6 0.000000091 -0.000000443 -0.000000618 19 6 0.000000147 -0.000000410 -0.000000180 20 6 -0.000000112 0.000000862 0.000000060 21 6 -0.000000032 -0.000000931 0.000001620 22 6 0.000000215 -0.000001165 -0.000000795 23 6 -0.000000015 0.000000268 -0.000000079 24 6 0.000000070 -0.000000049 -0.000000486 25 6 -0.000000326 0.000000117 0.000002241 26 6 0.000000108 -0.000000394 -0.000000578 27 6 -0.000000046 0.000000672 -0.000000255 28 6 0.000000044 -0.000000037 -0.000000399 29 6 -0.000000120 0.000001040 -0.000000120 30 6 -0.000000078 0.000000691 -0.000000196 31 6 -0.000000076 0.000001091 -0.000000064 32 1 0.000000187 -0.000000646 -0.000000962 33 1 0.000000017 -0.000000648 0.000000633 34 1 0.000000095 -0.000001166 0.000000366 35 1 0.000000021 0.000000909 -0.000001088 36 1 0.000000076 0.000000639 -0.000001294 37 1 0.000000158 0.000000308 -0.000001817 38 1 -0.000000149 0.000000660 0.000000774 39 1 -0.000000157 0.000001208 0.000000234 40 1 0.000000125 -0.000000875 -0.000000373 41 1 -0.000000178 0.000001390 0.000000169 42 1 0.000000014 -0.000001438 0.000001452 43 1 0.000000254 -0.000001571 -0.000000874 44 1 -0.000000317 0.000000444 0.000002647 45 1 0.000000184 -0.000000943 -0.000000776 46 1 -0.000000084 0.000000929 -0.000000185 47 1 0.000000091 -0.000000284 -0.000000514 48 1 -0.000000176 0.000001602 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002647 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -4.73D-11 DEPred=-2.60D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.96034780D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 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-0.00000 -0.00000 -3.13595 D102 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D103 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 -0.00000 -3.12840 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.670186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721218 2.571825 2 9 0 -3.563309 -1.081524 1.750248 3 9 0 -7.003137 -1.086625 -1.416484 4 8 0 -0.861108 0.263039 -1.266404 5 7 0 -2.108813 2.032588 0.713293 6 7 0 1.543386 -1.030775 0.240097 7 7 0 -1.804697 2.730449 -0.400496 8 7 0 -3.488011 3.731849 0.714530 9 7 0 8.626463 0.976547 -1.667305 10 6 0 -1.548774 -0.219148 -0.143076 11 6 0 -0.888384 -1.573929 0.260456 12 6 0 -1.411889 0.799744 1.011159 13 6 0 -3.027570 -0.455748 -0.472384 14 6 0 -0.801911 -2.522843 -0.936007 15 6 0 0.473212 -1.397028 0.874662 16 6 0 -3.961895 -0.872448 0.475497 17 6 0 -3.506018 -0.265215 -1.770080 18 6 0 2.642922 -0.977230 1.065331 19 6 0 -5.298923 -1.091104 0.190650 20 6 0 -4.839348 -0.472329 -2.107399 21 6 0 -3.115141 2.640385 1.360374 22 6 0 2.394474 -1.319037 2.371416 23 6 0 -5.715835 -0.882093 -1.115303 24 6 0 3.936053 -0.568143 0.499407 25 6 0 -2.661480 3.737625 -0.355444 26 6 0 5.118844 -0.609013 1.251268 27 6 0 3.995125 -0.122769 -0.828474 28 6 0 6.325097 -0.212446 0.699467 29 6 0 5.197006 0.275420 -1.390874 30 6 0 6.371550 0.234017 -0.628614 31 6 0 7.614841 0.643436 -1.202035 32 1 0 -1.536535 -2.017184 1.023372 33 1 0 -0.351234 1.024862 1.150476 34 1 0 -1.821713 0.405567 1.941226 35 1 0 -0.139616 -2.106735 -1.696439 36 1 0 -1.790428 -2.680072 -1.375178 37 1 0 -0.406703 -3.491386 -0.618886 38 1 0 -1.041929 1.220515 -1.327615 39 1 0 -2.795732 0.047154 -2.527372 40 1 0 -5.987949 -1.412762 0.962315 41 1 0 -5.199564 -0.321568 -3.118707 42 1 0 -3.531568 2.262147 2.283758 43 1 0 3.077077 -1.351362 3.208473 44 1 0 -2.680796 4.500115 -1.121899 45 1 0 5.103968 -0.961092 2.277630 46 1 0 3.079682 -0.093656 -1.408925 47 1 0 7.235627 -0.248631 1.288021 48 1 0 5.233748 0.620470 -2.418774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608789 4.267309 6.290360 0.000000 5 N 5.067086 3.590059 6.182220 2.933816 0.000000 6 N 2.560281 5.325549 8.705770 3.118508 4.790268 7 N 5.927934 4.716943 6.528863 2.779977 1.349082 8 N 7.147235 4.924118 6.333642 4.780937 2.188533 9 N 9.349040 12.825984 15.767181 9.522805 11.046657 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665031 2.951953 6.380744 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905471 14 C 3.915710 4.113233 6.383478 2.806030 5.017981 15 C 1.748712 4.142426 7.825694 3.020000 4.295947 16 C 5.219830 1.351878 3.588121 3.733421 3.453939 17 C 6.246779 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244781 9.960814 4.387879 5.635771 19 C 6.524278 2.333409 2.342486 4.863221 4.495266 20 C 7.390009 4.108629 2.353020 4.132122 4.656902 21 C 5.947506 3.769013 6.059542 4.199096 1.341949 22 C 1.711967 5.994785 10.134954 5.131814 5.853405 23 C 7.483951 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620275 11.117793 5.178968 6.584068 25 C 7.067896 5.335862 6.576410 4.017951 2.086813 26 C 4.704571 8.709307 12.421249 6.546676 7.714045 27 C 4.969551 8.043564 11.056063 4.891178 6.654372 28 C 6.078418 9.981984 13.523434 7.465406 8.727612 29 C 6.287439 9.404843 12.275965 6.059405 7.803214 30 C 6.763994 10.300051 13.462803 7.260782 8.772236 31 C 8.189154 11.689418 14.721561 8.484724 10.007380 32 H 2.771181 2.347685 6.058265 3.301317 4.101744 33 H 3.279864 3.887674 7.436093 2.584890 2.072613 34 H 3.390607 2.298057 6.352008 3.351413 2.058505 35 H 4.375487 4.965116 6.944560 2.514221 5.178662 36 H 4.786868 3.932779 5.450974 3.088263 5.164518 37 H 3.825555 4.624326 7.066256 3.836857 5.931793 38 H 5.200358 4.596736 6.392714 0.976322 2.441927 39 H 6.453546 4.490114 4.496863 2.319358 3.862088 40 H 6.927123 2.570883 2.606848 5.836095 5.194242 41 H 8.345637 5.192454 2.595332 4.753419 5.457016 42 H 5.849624 3.386115 6.079297 4.871493 2.131499 43 H 2.447901 6.803967 11.093738 6.175769 6.676114 44 H 8.004233 6.338987 7.069729 4.613562 3.127905 45 H 4.436945 8.684143 12.658761 7.045623 7.964514 46 H 4.894651 7.421966 10.131598 3.959465 5.995432 47 H 6.780631 10.840866 14.517540 8.505528 9.636017 48 H 7.110598 9.882597 12.395971 6.213130 8.106610 6 7 8 9 10 6 N 0.000000 7 N 5.076104 0.000000 8 N 6.944251 2.253803 0.000000 9 N 7.605097 10.653173 12.650111 0.000000 10 C 3.219785 2.971848 4.484027 10.358012 0.000000 11 C 2.491774 4.450186 5.925835 10.037605 1.560251 12 C 3.560757 2.423776 3.604928 10.391051 1.545683 13 C 4.661751 3.413567 4.376841 11.802364 1.533383 14 C 3.018262 5.374889 7.004325 10.083390 2.548246 15 C 1.296953 4.883745 6.482462 8.864026 2.551787 16 C 5.512586 4.289724 4.634787 12.902603 2.575381 17 C 5.488477 3.707325 4.706393 12.196296 2.545598 18 C 1.375811 5.973010 7.738658 6.862020 4.427781 19 C 6.842754 5.211846 5.178294 14.200126 3.864622 20 C 6.823628 4.730794 5.240659 13.550683 3.840644 21 C 6.036084 2.196824 1.321908 12.239301 3.590375 22 C 2.313000 6.458705 7.928452 7.772944 4.804334 23 C 7.386170 5.372002 5.440584 14.472759 4.330026 24 C 2.450739 6.681822 8.582129 5.392649 5.533345 25 C 6.385389 1.323068 1.352047 11.694537 4.115733 26 C 3.739552 7.862299 9.654487 4.830679 6.822999 27 C 2.824418 6.477805 8.557819 4.833367 5.586937 28 C 4.872929 8.715739 10.576142 3.508789 7.918823 29 C 4.208937 7.485444 9.581709 3.511292 6.878019 30 C 5.066115 8.551914 10.547502 2.591305 7.948121 31 C 6.461059 9.681208 11.682672 1.162248 9.264840 32 H 3.327527 4.963802 6.079064 10.931088 2.143289 33 H 2.940071 2.725270 4.166197 9.409637 2.157531 34 H 4.034949 3.299853 3.917331 11.068509 2.192961 35 H 2.782150 5.277340 7.149376 9.292558 2.821639 36 H 4.055072 5.497631 6.954236 11.043904 2.762720 37 H 3.255043 6.380699 7.965399 10.132112 3.498323 38 H 3.769600 1.929058 4.057150 9.677434 1.932008 39 H 5.258209 3.564524 4.956426 11.492173 2.703829 40 H 7.575522 6.043430 5.725217 15.040105 4.727884 41 H 7.566499 5.313060 5.835521 13.962475 4.710959 42 H 6.385534 3.225927 2.150441 12.848400 3.997226 43 H 3.356522 7.315570 8.669439 7.745195 5.823511 44 H 7.091508 2.102306 2.148093 11.856100 4.950860 45 H 4.102943 8.278254 9.914085 5.632488 7.118235 46 H 2.440834 5.731462 7.891650 5.654987 4.800075 47 H 5.840505 9.667133 11.452926 3.488472 8.900258 48 H 4.838902 7.620051 9.775855 3.493138 7.203219 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072684 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834273 4.483826 17 C 3.561996 3.640715 1.396149 3.620049 4.910187 18 C 3.670694 4.427422 5.898388 4.273306 2.218158 19 C 4.437437 4.399725 2.449967 4.852047 5.820568 20 C 4.736072 4.805315 2.440510 4.677357 6.162066 21 C 4.891698 2.531991 3.598987 6.106007 5.423366 22 C 3.911302 4.563763 6.183124 4.754479 2.436720 23 C 5.067113 5.086685 2.796763 5.183711 6.521458 24 C 4.933953 5.543779 7.032002 5.322552 3.580382 25 C 5.633454 3.472783 4.210947 6.556562 6.140368 26 C 6.164378 6.685261 8.328176 6.595624 4.727018 27 C 5.209634 5.785419 7.039596 5.365022 4.114398 28 C 7.353956 7.809138 9.428935 7.668569 5.973147 29 C 6.571070 7.051395 8.307941 6.635072 5.499452 30 C 7.534305 7.974386 9.425690 7.691118 6.301630 31 C 8.908446 9.295403 10.723875 8.996543 7.712264 32 H 1.094813 2.819712 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573196 34 H 2.759437 1.090117 2.832220 4.230136 3.107022 35 H 2.161937 4.171018 3.544622 1.090888 2.736750 36 H 2.170837 4.236392 2.700588 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771431 3.741285 39 H 3.746715 3.873322 2.128294 3.621139 4.934116 40 H 5.150160 5.083099 3.426088 5.633019 6.461775 41 H 5.619023 5.714859 3.426162 5.380441 7.020256 42 H 5.078942 2.872484 3.903496 6.380756 5.604764 43 H 4.946233 5.441164 7.184535 5.796174 3.496981 44 H 6.482103 4.455649 5.010260 7.272324 6.979278 45 H 6.352389 6.867379 8.598829 6.902604 4.858216 46 H 4.552317 5.179689 6.189244 4.603407 3.702328 47 H 8.295291 8.715232 10.415139 8.644093 6.871676 48 H 7.033787 7.480713 8.555469 6.964782 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631930 6.808523 0.000000 19 C 1.384411 2.782277 7.990678 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720215 4.288944 6.806576 4.478970 4.968634 22 C 6.648111 7.285488 1.372740 7.999754 8.550140 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903844 7.786319 1.469629 9.254923 9.154905 25 C 4.861514 4.328645 7.237757 5.529100 5.053332 26 C 9.117623 9.145216 2.510049 10.482710 10.510229 27 C 8.097933 7.561353 2.478921 9.399767 8.933407 28 C 10.310576 10.136680 3.778514 11.668281 11.514811 29 C 9.417347 8.728042 3.758380 10.702016 10.089646 30 C 10.451001 9.955829 4.270742 11.774000 11.330047 31 C 11.795458 11.172368 5.699779 13.103950 12.536803 32 H 2.737328 3.840786 4.307101 3.963158 4.805922 33 H 4.134279 4.488498 3.602859 5.466097 5.744432 34 H 2.891724 4.130451 4.755237 4.170796 5.125250 35 H 4.566244 3.837874 4.079911 5.586686 4.992760 36 H 3.377539 2.988433 5.339508 4.157665 3.834865 37 H 4.549275 4.619435 4.296251 5.509131 5.565853 38 H 4.019690 2.911169 4.912678 5.076486 4.230151 39 H 3.350049 1.084237 6.598169 3.866425 2.150025 40 H 2.152632 3.865596 8.642467 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644266 4.777218 7.078309 4.330004 5.335720 43 H 7.566086 8.324833 2.218450 8.906873 9.576063 44 H 5.749550 4.879498 7.945266 6.311823 5.509606 45 H 9.243669 9.539395 2.743479 10.610964 10.878277 46 H 7.330851 6.597826 2.663345 8.588048 7.958787 47 H 11.244280 11.168491 4.655468 12.610667 12.545276 48 H 9.755279 8.808448 4.626447 10.985251 10.136983 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029954 8.838848 0.000000 24 C 7.794566 2.538646 9.791057 0.000000 25 C 2.086570 7.652990 5.590015 7.924509 0.000000 26 C 8.852627 3.030026 11.093489 1.402127 9.055838 27 C 7.936117 3.772589 9.744823 1.401826 7.709525 28 C 9.884005 4.412454 12.195321 2.423650 9.872916 29 C 9.069411 4.954927 10.977517 2.423792 8.649553 30 C 9.987191 5.218169 12.148557 2.801346 9.692549 31 C 11.210988 6.623675 13.417961 4.230403 10.765383 32 H 4.929353 4.213961 4.830001 5.685374 6.023658 33 H 3.208295 3.810967 6.127738 4.619782 3.868348 34 H 2.646650 4.575539 5.115137 6.014883 4.133100 35 H 6.382241 4.856905 5.738613 4.878533 6.504967 36 H 6.127428 5.779514 4.325400 6.384896 6.556327 37 H 6.989401 4.637629 5.936474 5.353079 7.577072 38 H 3.679609 5.651639 5.129467 5.596215 3.147046 39 H 4.684169 7.266557 3.374083 7.406546 4.284259 40 H 4.983922 8.500551 2.161516 9.970631 6.271234 41 H 5.760221 9.423683 2.143443 9.829092 5.527616 42 H 1.081255 6.924633 5.119656 8.182898 3.146343 43 H 7.595596 1.080581 9.809717 2.947932 8.457560 44 H 3.131922 8.474913 6.178970 8.491087 1.081304 45 H 9.020297 2.734644 11.339593 2.163449 9.450566 46 H 7.315725 4.032623 8.835664 2.144818 6.982082 47 H 10.746629 5.075064 13.187782 3.407519 10.795551 48 H 9.384347 5.896531 11.128796 3.407726 8.735479 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511670 8.386583 33 H 5.709768 4.911632 6.804979 6.148422 6.999030 34 H 7.048173 6.464207 8.264044 7.770601 8.588543 35 H 6.211566 4.667501 7.149910 5.852143 7.001047 36 H 7.676297 6.349118 8.732415 7.586792 8.698687 37 H 6.506706 5.546854 7.603067 6.796054 7.734561 38 H 6.924806 5.236933 7.774029 6.310430 7.511422 39 H 8.794839 7.002205 9.678296 8.076361 9.363721 40 H 11.139585 10.224127 12.374205 11.553817 12.569811 41 H 11.209319 9.477710 12.141177 10.556064 11.849047 42 H 9.172743 8.486749 10.285302 9.676673 10.519837 43 H 2.924131 4.318470 4.259327 5.319258 5.300020 44 H 9.621304 8.125581 10.326263 8.943163 10.019375 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314934 3.267283 0.000000 34 H 9.949131 2.606435 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730086 0.000000 36 H 9.976711 2.501384 4.709219 4.529976 1.776824 37 H 9.043338 2.479275 4.850795 4.872645 1.774743 38 H 8.676892 4.031684 2.579976 3.457966 3.467102 39 H 10.511522 4.295912 4.523058 4.587543 3.519182 40 H 13.926530 4.492677 6.144101 4.649958 6.461700 41 H 12.992838 5.783572 6.598871 6.127114 5.550922 42 H 11.790395 4.886861 3.595793 2.547120 6.814281 43 H 6.634990 5.148145 4.651355 5.356385 5.914040 44 H 10.994568 6.956056 4.761086 5.185180 7.101983 45 H 4.581163 6.839940 5.913858 7.067247 6.678391 46 H 4.599323 5.561069 4.424116 5.957886 3.807759 47 H 2.672071 8.952577 7.694229 9.104397 8.170298 48 H 2.674057 8.040044 6.640414 8.296705 6.068975 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972039 4.807060 0.000000 39 H 3.126652 4.676649 2.427348 0.000000 40 H 4.968816 6.162076 6.053185 4.949699 0.000000 41 H 4.497181 6.266447 4.782464 2.502806 4.297324 42 H 6.391002 7.161932 4.508360 5.347394 4.613564 43 H 6.816739 5.600456 6.645063 8.327404 9.339363 44 H 7.239613 8.323978 3.672053 4.670913 7.088253 45 H 7.989405 6.720096 7.451796 9.301069 11.178761 46 H 5.514404 4.931897 4.326816 5.982578 9.464922 47 H 9.719784 8.518037 8.804424 10.736521 13.278714 48 H 7.830818 7.208442 6.398031 8.050655 11.895053 41 42 43 44 45 41 H 0.000000 42 H 6.216463 0.000000 43 H 10.468833 7.588593 0.000000 44 H 5.794831 4.163030 9.281434 0.000000 45 H 11.648700 9.217472 2.264303 10.098719 0.000000 46 H 8.457021 7.930595 4.785624 7.373480 4.294284 47 H 13.193124 11.100810 4.711442 11.255831 2.455788 48 H 10.499112 10.081650 6.340761 8.909182 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757880 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6974524371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3362. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3399 473. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000001408 -0.000000991 2 9 0.000000163 -0.000001153 -0.000000341 3 9 0.000000012 0.000000368 -0.000000095 4 8 -0.000000133 0.000000628 0.000000192 5 7 -0.000000064 -0.000000577 0.000001203 6 7 0.000000096 -0.000000053 -0.000000593 7 7 -0.000000214 0.000000145 0.000001600 8 7 -0.000000176 -0.000000488 0.000002212 9 7 -0.000000114 0.000001414 0.000000050 10 6 0.000000089 -0.000000024 0.000000065 11 6 0.000000105 -0.000000147 -0.000000707 12 6 -0.000000005 -0.000000590 0.000000558 13 6 0.000000040 0.000000107 -0.000000108 14 6 0.000000123 0.000000428 -0.000001305 15 6 0.000000145 -0.000000457 -0.000000683 16 6 0.000000005 -0.000000549 -0.000000021 17 6 -0.000000136 0.000000753 0.000000051 18 6 0.000000016 -0.000000453 -0.000000713 19 6 0.000000080 -0.000000404 -0.000000210 20 6 -0.000000145 0.000000840 0.000000126 21 6 -0.000000022 -0.000000962 0.000001752 22 6 0.000000266 -0.000001137 -0.000000762 23 6 -0.000000019 0.000000303 -0.000000227 24 6 0.000000082 -0.000000052 -0.000000490 25 6 -0.000000233 -0.000000024 0.000002279 26 6 0.000000168 -0.000000404 -0.000000582 27 6 -0.000000037 0.000000706 -0.000000299 28 6 0.000000063 -0.000000004 -0.000000514 29 6 0.000000009 0.000001057 -0.000000034 30 6 0.000000015 0.000000736 -0.000000263 31 6 -0.000000364 0.000000997 0.000000076 32 1 0.000000160 -0.000000657 -0.000000952 33 1 -0.000000019 -0.000000648 0.000000638 34 1 0.000000074 -0.000001194 0.000000385 35 1 0.000000008 0.000000908 -0.000001071 36 1 0.000000056 0.000000642 -0.000001297 37 1 0.000000148 0.000000316 -0.000001810 38 1 -0.000000131 0.000000647 0.000000794 39 1 -0.000000142 0.000001193 0.000000258 40 1 0.000000120 -0.000000873 -0.000000360 41 1 -0.000000162 0.000001383 0.000000204 42 1 -0.000000032 -0.000001453 0.000001537 43 1 0.000000279 -0.000001562 -0.000000848 44 1 -0.000000321 0.000000431 0.000002650 45 1 0.000000174 -0.000000976 -0.000000775 46 1 -0.000000083 0.000000942 -0.000000165 47 1 0.000000059 -0.000000308 -0.000000525 48 1 -0.000000203 0.000001614 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000729 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 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 2.50D-11 DEPred=-1.67D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 3.87D-05 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 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.10640293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13260 -0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79617 -0.00000 0.00000 0.00001 0.00001 -2.79617 D6 -0.71619 0.00000 0.00000 0.00001 0.00001 -0.71618 D7 1.40695 0.00000 0.00000 0.00001 0.00001 1.40695 D8 3.10187 0.00000 0.00000 0.00001 0.00001 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 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0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12840 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.478786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721288 2.571814 2 9 0 -3.563298 -1.081499 1.750265 3 9 0 -7.003160 -1.086595 -1.416430 4 8 0 -0.861112 0.262986 -1.266436 5 7 0 -2.108768 2.032585 0.713247 6 7 0 1.543374 -1.030790 0.240098 7 7 0 -1.804655 2.730420 -0.400559 8 7 0 -3.487919 3.731884 0.714482 9 7 0 8.626423 0.976673 -1.667256 10 6 0 -1.548771 -0.219174 -0.143092 11 6 0 -0.888394 -1.573956 0.260456 12 6 0 -1.411863 0.799734 1.011126 13 6 0 -3.027574 -0.455761 -0.472381 14 6 0 -0.801930 -2.522884 -0.935997 15 6 0 0.473203 -1.397063 0.874660 16 6 0 -3.961895 -0.872435 0.475516 17 6 0 -3.506033 -0.265240 -1.770075 18 6 0 2.642911 -0.977258 1.065331 19 6 0 -5.298929 -1.091076 0.190686 20 6 0 -4.839370 -0.472340 -2.107377 21 6 0 -3.115066 2.640421 1.360339 22 6 0 2.394470 -1.319093 2.371410 23 6 0 -5.715852 -0.882078 -1.115266 24 6 0 3.936037 -0.568145 0.499414 25 6 0 -2.661410 3.737619 -0.355508 26 6 0 5.118839 -0.609075 1.251255 27 6 0 3.995092 -0.122680 -0.828437 28 6 0 6.325086 -0.212476 0.699465 29 6 0 5.196968 0.275543 -1.390826 30 6 0 6.371522 0.234080 -0.628586 31 6 0 7.614806 0.643534 -1.201995 32 1 0 -1.536549 -2.017197 1.023376 33 1 0 -0.351203 1.024836 1.150435 34 1 0 -1.821688 0.405575 1.941201 35 1 0 -0.139628 -2.106794 -1.696431 36 1 0 -1.790448 -2.680105 -1.375169 37 1 0 -0.406737 -3.491430 -0.618864 38 1 0 -1.041918 1.220465 -1.327657 39 1 0 -2.795751 0.047108 -2.527379 40 1 0 -5.987952 -1.412714 0.962362 41 1 0 -5.199595 -0.321589 -3.118683 42 1 0 -3.531485 2.262211 2.283737 43 1 0 3.077075 -1.351425 3.208464 44 1 0 -2.680720 4.500096 -1.121978 45 1 0 5.103976 -0.961230 2.277591 46 1 0 3.079641 -0.093521 -1.408873 47 1 0 7.235624 -0.248708 1.288002 48 1 0 5.233697 0.620664 -2.418702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429946 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608814 4.267310 6.290360 0.000000 5 N 5.067122 3.590067 6.182223 2.933815 0.000000 6 N 2.560281 5.325530 8.705770 3.118502 4.790227 7 N 5.927972 4.716947 6.528862 2.779972 1.349082 8 N 7.147269 4.924143 6.333675 4.780942 2.188533 9 N 9.349037 12.825943 15.767176 9.522779 11.046541 10 C 3.857086 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359231 2.388828 3.834250 12 C 3.665065 2.951954 6.380742 2.403896 1.447180 13 C 5.008229 2.370381 4.134545 2.416750 2.905475 14 C 3.915693 4.113241 6.383494 2.806023 5.017981 15 C 1.748711 4.142416 7.825694 3.020008 4.295942 16 C 5.219830 1.351878 3.588121 3.733422 3.453946 17 C 6.246788 3.614188 3.609651 2.743772 3.660497 18 C 2.536636 6.244760 9.960812 4.387883 5.635740 19 C 6.524274 2.333409 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132121 4.656904 21 C 5.947538 3.769038 6.059569 4.199101 1.341949 22 C 1.711967 5.994770 10.134951 5.131833 5.853409 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620248 11.117791 5.178961 6.584010 25 C 7.067933 5.335876 6.576427 4.017951 2.086814 26 C 4.704570 8.709288 12.421248 6.546683 7.714021 27 C 4.969549 8.043525 11.056057 4.891144 6.654251 28 C 6.078417 9.981960 13.523433 7.465405 8.727565 29 C 6.287438 9.404800 12.275960 6.059369 7.803083 30 C 6.763992 10.300016 13.462800 7.260763 8.772140 31 C 8.189152 11.689379 14.721557 8.484700 10.007272 32 H 2.771177 2.347682 6.058259 3.301317 4.101750 33 H 3.279903 3.887672 7.436092 2.584896 2.072613 34 H 3.390638 2.298054 6.352000 3.351414 2.058506 35 H 4.375470 4.965125 6.944586 2.514218 5.178660 36 H 4.786855 3.932795 5.450994 3.088248 5.164519 37 H 3.825525 4.624329 7.066267 3.836853 5.931793 38 H 5.200388 4.596738 6.392716 0.976322 2.441925 39 H 6.453558 4.490113 4.496863 2.319355 3.862087 40 H 6.927115 2.570883 2.606847 5.836095 5.194248 41 H 8.345642 5.192454 2.595332 4.753418 5.457017 42 H 5.849653 3.386148 6.079331 4.871501 2.131500 43 H 2.447903 6.803952 11.093733 6.175789 6.676122 44 H 8.004270 6.339000 7.069745 4.613561 3.127905 45 H 4.436944 8.684133 12.658761 7.045644 7.964532 46 H 4.894649 7.421919 10.131590 3.959408 5.995274 47 H 6.780631 10.840846 14.517540 8.505534 9.635990 48 H 7.110596 9.882548 12.395965 6.213078 8.106443 6 7 8 9 10 6 N 0.000000 7 N 5.076065 0.000000 8 N 6.944207 2.253803 0.000000 9 N 7.605097 10.653053 12.649947 0.000000 10 C 3.219769 2.971846 4.484037 10.357978 0.000000 11 C 2.491774 4.450183 5.925842 10.037606 1.560251 12 C 3.560720 2.423776 3.604929 10.390969 1.545683 13 C 4.661743 3.413566 4.376863 11.802341 1.533383 14 C 3.018277 5.374882 7.004338 10.083426 2.548245 15 C 1.296954 4.883742 6.482457 8.864026 2.551788 16 C 5.512575 4.289727 4.634815 12.902575 2.575382 17 C 5.488477 3.707322 4.706416 12.196287 2.545599 18 C 1.375811 5.972985 7.738617 6.862018 4.427773 19 C 6.842747 5.211847 5.178326 14.200105 3.864623 20 C 6.823630 4.730792 5.240688 13.550680 3.840645 21 C 6.036041 2.196824 1.321908 12.239156 3.590385 22 C 2.313000 6.458716 7.928447 7.772941 4.804341 23 C 7.386168 5.372002 5.440616 14.472750 4.330026 24 C 2.450739 6.681768 8.582053 5.392647 5.533328 25 C 6.385349 1.323068 1.352047 11.694387 4.115737 26 C 3.739550 7.862282 9.654446 4.830678 6.822994 27 C 2.824421 6.477679 8.557670 4.833366 5.586898 28 C 4.872928 8.715698 10.576071 3.508789 7.918811 29 C 4.208939 7.485304 9.581539 3.511291 6.877978 30 C 5.066115 8.551817 10.547371 2.591305 7.948093 31 C 6.461059 9.681097 11.682521 1.162248 9.264809 32 H 3.327529 4.963803 6.079079 10.931092 2.143289 33 H 2.940023 2.725275 4.166192 9.409542 2.157531 34 H 4.034915 3.299853 3.917332 11.068430 2.192959 35 H 2.782162 5.277332 7.149386 9.292592 2.821641 36 H 4.055083 5.497621 6.954254 11.043937 2.762717 37 H 3.255072 6.380693 7.965410 10.132179 3.498323 38 H 3.769581 1.929052 4.057152 9.677375 1.932008 39 H 5.258212 3.564518 4.956443 11.492170 2.703828 40 H 7.575513 6.043433 5.725251 15.040081 4.727885 41 H 7.566505 5.313056 5.835549 13.962482 4.710960 42 H 6.385492 3.225928 2.150441 12.848256 3.997240 43 H 3.356523 7.315586 8.669437 7.745189 5.823519 44 H 7.091468 2.102305 2.148093 11.855941 4.950861 45 H 4.102938 8.278282 9.914095 5.632488 7.118243 46 H 2.440839 5.731290 7.891464 5.654987 4.800019 47 H 5.840503 9.667114 11.452879 3.488471 8.900253 48 H 4.838905 7.619866 9.775639 3.493137 7.203166 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834284 4.483821 17 C 3.561997 3.640714 1.396149 3.620058 4.910190 18 C 3.670693 4.427395 5.898383 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852061 5.820564 20 C 4.736074 4.805314 2.440510 4.677370 6.162069 21 C 4.891706 2.531991 3.599008 6.106020 5.423360 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086684 2.796763 5.183725 6.521458 24 C 4.933954 5.543733 7.031991 5.322570 3.580382 25 C 5.633456 3.472783 4.210958 6.556564 6.140364 26 C 6.164376 6.685243 8.328173 6.595623 4.727016 27 C 5.209638 5.785326 7.039571 5.365070 4.114400 28 C 7.353955 7.809103 9.428927 7.668578 5.973146 29 C 6.571074 7.051298 8.307914 6.635122 5.499453 30 C 7.534306 7.974315 9.425672 7.691149 6.301630 31 C 8.908447 9.295324 10.723853 8.996577 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573187 34 H 2.759436 1.090117 2.832214 4.230136 3.107015 35 H 2.161937 4.171013 3.544635 1.090888 2.736748 36 H 2.170837 4.236391 2.700595 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217834 2.404950 2.735701 3.771426 3.741289 39 H 3.746715 3.873320 2.128294 3.621143 4.934122 40 H 5.150161 5.083099 3.426089 5.633034 6.461769 41 H 5.619025 5.714858 3.426162 5.380453 7.020261 42 H 5.078954 2.872486 3.903522 6.380776 5.604758 43 H 4.946234 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010269 7.272324 6.979274 45 H 6.352383 6.867392 8.598834 6.902581 4.858211 46 H 4.552323 5.179566 6.189209 4.603478 3.702332 47 H 8.295289 8.715212 10.415136 8.644092 6.871674 48 H 7.033793 7.480592 8.555434 6.964848 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631918 6.808525 0.000000 19 C 1.384410 2.782277 7.990668 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720241 4.288964 6.806536 4.478998 4.968658 22 C 6.648104 7.285495 1.372740 7.999746 8.550144 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903828 7.786318 1.469629 9.254911 9.154907 25 C 4.861529 4.328656 7.237725 5.529117 5.053346 26 C 9.117613 9.145221 2.510049 10.482701 10.510235 27 C 8.097905 7.561341 2.478922 9.399746 8.933402 28 C 10.310562 10.136682 3.778513 11.668270 11.514815 29 C 9.417317 8.728030 3.758380 10.701994 10.089641 30 C 10.450977 9.955823 4.270741 11.773983 11.330046 31 C 11.795432 11.172361 5.699778 13.103930 12.536801 32 H 2.737322 3.840780 4.307101 3.963152 4.805916 33 H 4.134277 4.488499 3.602824 5.466095 5.744433 34 H 2.891717 4.130446 4.755210 4.170788 5.125244 35 H 4.566259 3.837894 4.079915 5.586706 4.992784 36 H 3.377556 2.988437 5.339513 4.157686 3.834877 37 H 4.549280 4.619440 4.296269 5.509139 5.565861 38 H 4.019693 2.911171 4.912671 5.076488 4.230153 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642454 1.083369 3.409815 41 H 3.841041 2.165656 8.912955 3.399102 1.084079 42 H 3.644301 4.777243 7.078265 4.330042 5.335749 43 H 7.566079 8.324841 2.218450 8.906864 9.576067 44 H 5.749564 4.879508 7.945236 6.311838 5.509619 45 H 9.243667 9.539405 2.743478 10.610959 10.878285 46 H 7.330816 6.597807 2.663345 8.588023 7.958778 47 H 11.244270 11.168497 4.655468 12.610659 12.545282 48 H 9.755242 8.808429 4.626447 10.985225 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029981 8.838846 0.000000 24 C 7.794494 2.538645 9.791052 0.000000 25 C 2.086571 7.652995 5.590031 7.924443 0.000000 26 C 8.852588 3.030026 11.093488 1.402127 9.055810 27 C 7.935982 3.772587 9.744813 1.401826 7.709382 28 C 9.883939 4.412453 12.195319 2.423649 9.872858 29 C 9.069259 4.954924 10.977506 2.423791 8.649390 30 C 9.987074 5.218167 12.148550 2.801345 9.692430 31 C 11.210854 6.623672 13.417952 4.230402 10.765245 32 H 4.929368 4.213960 4.829995 5.685375 6.023665 33 H 3.208288 3.810971 6.127738 4.619723 3.868347 34 H 2.646651 4.575538 5.115129 6.014838 4.133100 35 H 6.382250 4.856898 5.738637 4.878547 6.504968 36 H 6.127447 5.779511 4.325418 6.384910 6.556329 37 H 6.989412 4.637622 5.936483 5.353114 7.577074 38 H 3.679611 5.651655 5.129469 5.596191 3.147045 39 H 4.684184 7.266569 3.374083 7.406550 4.284266 40 H 4.983951 8.500540 2.161516 9.970616 6.271251 41 H 5.760243 9.423690 2.143443 9.829099 5.527629 42 H 1.081255 6.924620 5.119691 8.182824 3.146343 43 H 7.595592 1.080581 9.809714 2.947931 8.457570 44 H 3.131922 8.474920 6.178985 8.491022 1.081304 45 H 9.020304 2.734646 11.339594 2.163448 9.450587 46 H 7.315556 4.032620 8.835650 2.144818 6.981896 47 H 10.746585 5.075064 13.187782 3.407519 10.795518 48 H 9.384157 5.896528 11.128782 3.407725 8.735266 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718730 2.451873 2.452960 1.429057 32 H 6.806536 6.133308 8.072623 7.511676 8.386586 33 H 5.709745 4.911518 6.804936 6.148305 6.998946 34 H 7.048153 6.464122 8.264008 7.770511 8.588475 35 H 6.211561 4.667551 7.149915 5.852194 7.001075 36 H 7.676296 6.349159 8.732422 7.586836 8.698713 37 H 6.506712 5.546936 7.603089 6.796140 7.734618 38 H 6.924805 5.236862 7.774014 6.310354 7.511374 39 H 8.794849 7.002198 9.678304 8.076354 9.363720 40 H 11.139573 10.224104 12.374191 11.553793 12.569791 41 H 11.209330 9.477713 12.141187 10.556068 11.849054 42 H 9.172699 8.486618 10.285231 9.676526 10.519718 43 H 2.924133 4.318465 4.259326 5.319252 5.300015 44 H 9.621277 8.125434 10.326206 8.942992 10.019252 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314843 3.267286 0.000000 34 H 9.949056 2.606441 1.780764 0.000000 35 H 8.242573 3.058884 4.237513 4.730084 0.000000 36 H 9.976741 2.501386 4.709213 4.529979 1.776824 37 H 9.043401 2.479272 4.850789 4.872645 1.774744 38 H 8.676837 4.031684 2.579980 3.457965 3.467098 39 H 10.511520 4.295906 4.523060 4.587537 3.519198 40 H 13.926507 4.492673 6.144099 4.649952 6.461720 41 H 12.992844 5.783566 6.598873 6.127107 5.550947 42 H 11.790260 4.886882 3.595784 2.547122 6.814297 43 H 6.634984 5.148145 4.651365 5.356388 5.914031 44 H 10.994423 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913875 7.067258 6.678364 46 H 4.599323 5.561077 4.423965 5.957778 3.807840 47 H 2.672070 8.952576 7.694205 9.104376 8.170292 48 H 2.674057 8.040053 6.640271 8.296594 6.069046 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972027 4.807056 0.000000 39 H 3.126645 4.676651 2.427350 0.000000 40 H 4.968840 6.162085 6.053187 4.949699 0.000000 41 H 4.497190 6.266456 4.782466 2.502807 4.297323 42 H 6.391032 7.161950 4.508364 5.347413 4.613604 43 H 6.816735 5.600447 6.645082 8.327417 9.339350 44 H 7.239611 8.323977 3.672051 4.670919 7.088270 45 H 7.989384 6.720068 7.451819 9.301083 11.178753 46 H 5.514464 4.932010 4.326708 5.982563 9.464896 47 H 9.719782 8.518044 8.804422 10.736532 13.278702 48 H 7.830878 7.208552 6.397928 8.050640 11.895025 41 42 43 44 45 41 H 0.000000 42 H 6.216491 0.000000 43 H 10.468840 7.588581 0.000000 44 H 5.794843 4.163030 9.281446 0.000000 45 H 11.648711 9.217472 2.264311 10.098744 0.000000 46 H 8.457021 7.930437 4.785618 7.373288 4.294283 47 H 13.193136 11.100759 4.711443 11.255800 2.455789 48 H 10.499113 10.081469 6.340754 8.908955 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757867 0.0627448 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984325585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000001263 -0.000000736 2 9 0.000000167 -0.000001193 -0.000000226 3 9 -0.000000084 0.000000355 -0.000000188 4 8 -0.000000010 0.000000663 0.000000398 5 7 0.000000026 -0.000000309 0.000001318 6 7 -0.000000102 -0.000000089 -0.000000558 7 7 -0.000000286 0.000000030 0.000001731 8 7 -0.000000246 -0.000000782 0.000002420 9 7 -0.000000246 0.000001348 0.000000123 10 6 -0.000000171 0.000000044 -0.000000087 11 6 0.000000191 -0.000000386 -0.000000874 12 6 0.000000067 -0.000000775 0.000000615 13 6 -0.000000031 0.000000011 0.000000208 14 6 -0.000000014 0.000000581 -0.000001178 15 6 0.000000112 -0.000000357 -0.000000951 16 6 0.000000279 -0.000000351 -0.000000556 17 6 -0.000000063 0.000000754 0.000000164 18 6 0.000000387 -0.000000352 -0.000000462 19 6 -0.000000101 -0.000000448 -0.000000345 20 6 0.000000038 0.000000903 -0.000000017 21 6 -0.000000275 -0.000000811 0.000001507 22 6 0.000000064 -0.000001216 -0.000000926 23 6 -0.000000035 0.000000190 0.000000246 24 6 -0.000000030 -0.000000070 -0.000000508 25 6 -0.000000035 0.000000040 0.000002158 26 6 -0.000000008 -0.000000363 -0.000000583 27 6 -0.000000026 0.000000589 -0.000000146 28 6 0.000000056 0.000000005 -0.000000506 29 6 -0.000000193 0.000001043 -0.000000180 30 6 -0.000000134 0.000000645 -0.000000051 31 6 0.000000201 0.000001175 -0.000000219 32 1 0.000000172 -0.000000663 -0.000000925 33 1 0.000000046 -0.000000685 0.000000591 34 1 0.000000115 -0.000001084 0.000000381 35 1 0.000000018 0.000000879 -0.000001100 36 1 0.000000082 0.000000613 -0.000001313 37 1 0.000000191 0.000000257 -0.000001850 38 1 -0.000000215 0.000000641 0.000000734 39 1 -0.000000201 0.000001218 0.000000210 40 1 0.000000167 -0.000000863 -0.000000352 41 1 -0.000000173 0.000001390 0.000000166 42 1 0.000000057 -0.000001474 0.000001451 43 1 0.000000226 -0.000001623 -0.000000887 44 1 -0.000000374 0.000000494 0.000002675 45 1 0.000000210 -0.000000938 -0.000000753 46 1 -0.000000104 0.000000931 -0.000000208 47 1 0.000000100 -0.000000293 -0.000000483 48 1 -0.000000163 0.000001588 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002675 RMS 0.000000733 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 0.000000059 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= 4.23D-11 DEPred=-2.48D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.81861450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41395 0.58605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -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 0.000038 0.000004 NO Predicted change in Energy=-3.283014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721241 2.571822 2 9 0 -3.563306 -1.081512 1.750255 3 9 0 -7.003144 -1.086616 -1.416465 4 8 0 -0.861109 0.263020 -1.266415 5 7 0 -2.108797 2.032588 0.713276 6 7 0 1.543382 -1.030780 0.240098 7 7 0 -1.804683 2.730439 -0.400520 8 7 0 -3.487981 3.731861 0.714509 9 7 0 8.626449 0.976592 -1.667288 10 6 0 -1.548772 -0.219157 -0.143081 11 6 0 -0.888387 -1.573938 0.260457 12 6 0 -1.411880 0.799742 1.011147 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801917 -2.522858 -0.936001 15 6 0 0.473209 -1.397039 0.874662 16 6 0 -3.961895 -0.872442 0.475504 17 6 0 -3.506023 -0.265226 -1.770079 18 6 0 2.642918 -0.977240 1.065332 19 6 0 -5.298926 -1.091093 0.190663 20 6 0 -4.839355 -0.472335 -2.107391 21 6 0 -3.115116 2.640398 1.360359 22 6 0 2.394473 -1.319056 2.371415 23 6 0 -5.715840 -0.882089 -1.115290 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661456 3.737622 -0.355470 26 6 0 5.118844 -0.609044 1.251260 27 6 0 3.995111 -0.122729 -0.828457 28 6 0 6.325095 -0.212466 0.699463 29 6 0 5.196991 0.275473 -1.390854 30 6 0 6.371540 0.234040 -0.628604 31 6 0 7.614828 0.643471 -1.202021 32 1 0 -1.536540 -2.017188 1.023375 33 1 0 -0.351223 1.024854 1.150461 34 1 0 -1.821704 0.405572 1.941217 35 1 0 -0.139621 -2.106757 -1.696435 36 1 0 -1.790435 -2.680084 -1.375172 37 1 0 -0.406714 -3.491402 -0.618876 38 1 0 -1.041925 1.220497 -1.327631 39 1 0 -2.795738 0.047135 -2.527375 40 1 0 -5.987950 -1.412743 0.962332 41 1 0 -5.199574 -0.321580 -3.118699 42 1 0 -3.531541 2.262170 2.283748 43 1 0 3.077077 -1.351383 3.208470 44 1 0 -2.680770 4.500107 -1.121931 45 1 0 5.103974 -0.961158 2.277610 46 1 0 3.079664 -0.093592 -1.408901 47 1 0 7.235629 -0.248675 1.288008 48 1 0 5.233726 0.620555 -2.418743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608798 4.267310 6.290360 0.000000 5 N 5.067100 3.590061 6.182221 2.933816 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790254 7 N 5.927948 4.716943 6.528863 2.779975 1.349082 8 N 7.147248 4.924124 6.333651 4.780939 2.188533 9 N 9.349039 12.825970 15.767178 9.522796 11.046616 10 C 3.857075 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665044 2.951953 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915704 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020002 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244774 9.960813 4.387880 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947519 3.769019 6.059550 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131821 5.853408 23 C 7.483951 3.589502 1.337793 4.990243 4.984952 24 C 3.977823 7.620266 11.117792 5.178965 6.584048 25 C 7.067910 5.335866 6.576415 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546680 7.714042 27 C 4.969550 8.043549 11.056060 4.891164 6.654324 28 C 6.078417 9.981977 13.523434 7.465406 8.727600 29 C 6.287439 9.404827 12.275962 6.059390 7.803163 30 C 6.763993 10.300039 13.462802 7.260775 8.772202 31 C 8.189153 11.689404 14.721559 8.484715 10.007342 32 H 2.771179 2.347685 6.058263 3.301317 4.101746 33 H 3.279879 3.887674 7.436092 2.584892 2.072613 34 H 3.390619 2.298056 6.352006 3.351413 2.058505 35 H 4.375481 4.965120 6.944568 2.514220 5.178661 36 H 4.786863 3.932785 5.450980 3.088258 5.164518 37 H 3.825544 4.624329 7.066260 3.836856 5.931793 38 H 5.200369 4.596736 6.392714 0.976322 2.441927 39 H 6.453550 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849636 3.386124 6.079307 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175776 6.676118 44 H 8.004248 6.338990 7.069734 4.613562 3.127905 45 H 4.436945 8.684143 12.658762 7.045633 7.964530 46 H 4.894650 7.421947 10.131593 3.959440 5.995366 47 H 6.780631 10.840862 14.517541 8.505532 9.636015 48 H 7.110597 9.882578 12.395967 6.213108 8.106542 6 7 8 9 10 6 N 0.000000 7 N 5.076090 0.000000 8 N 6.944236 2.253803 0.000000 9 N 7.605097 10.653130 12.650054 0.000000 10 C 3.219779 2.971848 4.484030 10.357999 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560744 2.423776 3.604928 10.391022 1.545683 13 C 4.661748 3.413567 4.376848 11.802355 1.533383 14 C 3.018267 5.374887 7.004329 10.083403 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289725 4.634795 12.902593 2.575382 17 C 5.488476 3.707325 4.706400 12.196292 2.545599 18 C 1.375811 5.973002 7.738645 6.862019 4.427779 19 C 6.842752 5.211846 5.178303 14.200118 3.864622 20 C 6.823628 4.730794 5.240668 13.550681 3.840644 21 C 6.036069 2.196824 1.321908 12.239250 3.590378 22 C 2.313000 6.458710 7.928452 7.772943 4.804337 23 C 7.386169 5.372002 5.440593 14.472755 4.330026 24 C 2.450739 6.681804 8.582104 5.392648 5.533339 25 C 6.385375 1.323068 1.352047 11.694484 4.115735 26 C 3.739551 7.862299 9.654480 4.830679 6.822999 27 C 2.824419 6.477755 8.557761 4.833366 5.586921 28 C 4.872929 8.715729 10.576124 3.508789 7.918820 29 C 4.208938 7.485389 9.581644 3.511291 6.878002 30 C 5.066115 8.551880 10.547457 2.591305 7.948111 31 C 6.461059 9.681168 11.682620 1.162248 9.264829 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940054 2.725272 4.166196 9.409603 2.157531 34 H 4.034937 3.299853 3.917332 11.068481 2.192961 35 H 2.782154 5.277337 7.149379 9.292570 2.821640 36 H 4.055076 5.497628 6.954241 11.043916 2.762719 37 H 3.255053 6.380697 7.965402 10.132136 3.498323 38 H 3.769593 1.929056 4.057151 9.677412 1.932008 39 H 5.258210 3.564523 4.956432 11.492171 2.703829 40 H 7.575519 6.043430 5.725226 15.040096 4.727884 41 H 7.566501 5.313059 5.835530 13.962476 4.710960 42 H 6.385520 3.225927 2.150441 12.848350 3.997230 43 H 3.356522 7.315577 8.669440 7.745193 5.823515 44 H 7.091495 2.102306 2.148093 11.856044 4.950860 45 H 4.102940 8.278274 9.914101 5.632488 7.118241 46 H 2.440836 5.731390 7.891573 5.654987 4.800051 47 H 5.840503 9.667134 11.452920 3.488472 8.900258 48 H 4.838903 7.619976 9.775769 3.493138 7.203197 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640715 1.396149 3.620051 4.910188 18 C 3.670694 4.427413 5.898387 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820567 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543764 7.031998 5.322558 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685259 8.328176 6.595621 4.727017 27 C 5.209636 5.785383 7.039585 5.365041 4.114399 28 C 7.353956 7.809129 9.428933 7.668570 5.973146 29 C 6.571071 7.051357 8.307930 6.635092 5.499452 30 C 7.534305 7.974361 9.425683 7.691129 6.301630 31 C 8.908446 9.295375 10.723867 8.996555 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150161 5.083099 3.426089 5.633024 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078945 2.872485 3.903504 6.380762 5.604762 43 H 4.946233 5.441168 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352386 6.867391 8.598833 6.902591 4.858214 46 H 4.552320 5.179638 6.189228 4.603438 3.702330 47 H 8.295290 8.715230 10.415140 8.644089 6.871675 48 H 7.033789 7.480664 8.555454 6.964809 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384410 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806563 4.478978 4.968642 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903839 7.786318 1.469629 9.254919 9.154905 25 C 4.861518 4.328649 7.237747 5.529105 5.053337 26 C 9.117621 9.145219 2.510049 10.482708 10.510231 27 C 8.097922 7.561347 2.478921 9.399758 8.933403 28 C 10.310572 10.136681 3.778514 11.668278 11.514813 29 C 9.417335 8.728036 3.758380 10.702007 10.089642 30 C 10.450992 9.955826 4.270742 11.773994 11.330046 31 C 11.795448 11.172365 5.699779 13.103942 12.536802 32 H 2.737326 3.840784 4.307101 3.963156 4.805919 33 H 4.134278 4.488498 3.602847 5.466096 5.744433 34 H 2.891722 4.130450 4.755228 4.170793 5.125249 35 H 4.566249 3.837880 4.079912 5.586693 4.992767 36 H 3.377545 2.988433 5.339509 4.157672 3.834868 37 H 4.549277 4.619436 4.296257 5.509134 5.565855 38 H 4.019691 2.911170 4.912676 5.076487 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644276 4.777226 7.078295 4.330015 5.335729 43 H 7.566084 8.324836 2.218450 8.906870 9.576065 44 H 5.749554 4.879502 7.945257 6.311827 5.509610 45 H 9.243671 9.539400 2.743479 10.610964 10.878281 46 H 7.330836 6.597816 2.663345 8.588037 7.958781 47 H 11.244279 11.168494 4.655468 12.610666 12.545278 48 H 9.755264 8.808438 4.626447 10.985240 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794542 2.538645 9.791055 0.000000 25 C 2.086570 7.652994 5.590020 7.924487 0.000000 26 C 8.852620 3.030026 11.093489 1.402127 9.055835 27 C 7.936064 3.772588 9.744818 1.401826 7.709469 28 C 9.883987 4.412454 12.195321 2.423649 9.872901 29 C 9.069353 4.954926 10.977512 2.423791 8.649490 30 C 9.987151 5.218168 12.148554 2.801346 9.692508 31 C 11.210941 6.623674 13.417957 4.230402 10.765335 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619762 3.868348 34 H 2.646651 4.575539 5.115135 6.014868 4.133100 35 H 6.382244 4.856902 5.738621 4.878538 6.504968 36 H 6.127434 5.779513 4.325406 6.384900 6.556327 37 H 6.989404 4.637626 5.936477 5.353091 7.577072 38 H 3.679610 5.651645 5.129468 5.596206 3.147046 39 H 4.684175 7.266561 3.374083 7.406547 4.284262 40 H 4.983930 8.500548 2.161516 9.970626 6.271238 41 H 5.760229 9.423686 2.143443 9.829093 5.527621 42 H 1.081255 6.924630 5.119667 8.182873 3.146343 43 H 7.595597 1.080581 9.809717 2.947932 8.457565 44 H 3.131922 8.474917 6.178975 8.491065 1.081304 45 H 9.020311 2.734646 11.339595 2.163448 9.450585 46 H 7.315655 4.032621 8.835657 2.144818 6.982004 47 H 10.746623 5.075064 13.187783 3.407519 10.795549 48 H 9.384271 5.896529 11.128789 3.407726 8.735394 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709765 4.911587 6.804968 6.148376 6.999000 34 H 7.048169 6.464173 8.264034 7.770566 8.588518 35 H 6.211562 4.667522 7.149910 5.852164 7.001057 36 H 7.676294 6.349135 8.732416 7.586810 8.698696 37 H 6.506703 5.546887 7.603071 6.796088 7.734581 38 H 6.924809 5.236904 7.774026 6.310399 7.511404 39 H 8.794843 7.002200 9.678299 8.076356 9.363720 40 H 11.139582 10.224118 12.374201 11.553808 12.569804 41 H 11.209323 9.477709 12.141180 10.556063 11.849048 42 H 9.172734 8.486699 10.285283 9.676617 10.519796 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621302 8.125523 10.326250 8.943096 10.019332 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314902 3.267284 0.000000 34 H 9.949104 2.606438 1.780764 0.000000 35 H 8.242552 3.058884 4.237520 4.730085 0.000000 36 H 9.976722 2.501385 4.709217 4.529977 1.776824 37 H 9.043361 2.479274 4.850793 4.872645 1.774743 38 H 8.676872 4.031684 2.579977 3.457965 3.467100 39 H 10.511520 4.295909 4.523059 4.587541 3.519186 40 H 13.926522 4.492676 6.144100 4.649957 6.461707 41 H 12.992839 5.783570 6.598872 6.127112 5.550929 42 H 11.790348 4.886867 3.595791 2.547121 6.814286 43 H 6.634987 5.148145 4.651360 5.356387 5.914037 44 H 10.994517 6.956058 4.761086 5.185180 7.101982 45 H 4.581163 6.839936 5.913873 7.067258 6.678377 46 H 4.599323 5.561072 4.424053 5.957841 3.807795 47 H 2.672071 8.952576 7.694226 9.104395 8.170292 48 H 2.674057 8.040048 6.640356 8.296660 6.069005 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126648 4.676649 2.427349 0.000000 40 H 4.968824 6.162080 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391011 7.161937 4.508361 5.347400 4.613575 43 H 6.816737 5.600452 6.645070 8.327409 9.339359 44 H 7.239612 8.323978 3.672053 4.670916 7.088257 45 H 7.989393 6.720078 7.451809 9.301075 11.178760 46 H 5.514431 4.931945 4.326769 5.982569 9.464911 47 H 9.719780 8.518034 8.804427 10.736525 13.278711 48 H 7.830843 7.208487 6.397989 8.050647 11.895041 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794836 4.163030 9.281440 0.000000 45 H 11.648704 9.217483 2.264307 10.098740 0.000000 46 H 8.457018 7.930530 4.785621 7.373400 4.294283 47 H 13.193129 11.100801 4.711443 11.255830 2.455788 48 H 10.499110 10.081578 6.340758 8.909091 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978244121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3045 816. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000001345 -0.000000925 2 9 0.000000151 -0.000001154 -0.000000390 3 9 -0.000000014 0.000000362 -0.000000120 4 8 -0.000000081 0.000000647 0.000000256 5 7 0.000000103 -0.000000582 0.000001137 6 7 0.000000039 -0.000000008 -0.000000562 7 7 -0.000000284 0.000000101 0.000001726 8 7 -0.000000133 -0.000000436 0.000002153 9 7 -0.000000144 0.000001421 0.000000071 10 6 0.000000020 0.000000003 -0.000000002 11 6 0.000000122 -0.000000202 -0.000000714 12 6 -0.000000028 -0.000000601 0.000000572 13 6 0.000000014 0.000000074 0.000000008 14 6 0.000000084 0.000000440 -0.000001253 15 6 0.000000139 -0.000000508 -0.000000774 16 6 0.000000085 -0.000000521 -0.000000051 17 6 -0.000000148 0.000000750 0.000000033 18 6 0.000000133 -0.000000451 -0.000000609 19 6 0.000000075 -0.000000411 -0.000000226 20 6 -0.000000100 0.000000860 0.000000088 21 6 -0.000000096 -0.000000952 0.000001688 22 6 0.000000226 -0.000001165 -0.000000859 23 6 -0.000000028 0.000000284 -0.000000149 24 6 0.000000028 -0.000000059 -0.000000484 25 6 -0.000000281 -0.000000000 0.000002280 26 6 0.000000125 -0.000000404 -0.000000581 27 6 -0.000000034 0.000000688 -0.000000270 28 6 0.000000056 -0.000000028 -0.000000461 29 6 -0.000000100 0.000001052 -0.000000092 30 6 -0.000000048 0.000000700 -0.000000190 31 6 -0.000000154 0.000001046 -0.000000033 32 1 0.000000158 -0.000000637 -0.000000962 33 1 0.000000008 -0.000000661 0.000000625 34 1 0.000000077 -0.000001181 0.000000407 35 1 0.000000027 0.000000913 -0.000001099 36 1 0.000000059 0.000000637 -0.000001301 37 1 0.000000156 0.000000314 -0.000001822 38 1 -0.000000164 0.000000633 0.000000777 39 1 -0.000000151 0.000001203 0.000000247 40 1 0.000000126 -0.000000872 -0.000000352 41 1 -0.000000162 0.000001385 0.000000201 42 1 -0.000000026 -0.000001479 0.000001565 43 1 0.000000262 -0.000001574 -0.000000858 44 1 -0.000000327 0.000000424 0.000002681 45 1 0.000000185 -0.000000957 -0.000000772 46 1 -0.000000080 0.000000939 -0.000000177 47 1 0.000000078 -0.000000300 -0.000000510 48 1 -0.000000189 0.000001614 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002681 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000025 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= -8.00D-11 DEPred=-3.28D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.09635918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 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R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00000 0.00000 -3.13456 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03797 0.00000 0.00000 0.00002 0.00002 -3.03795 D90 0.10439 0.00000 0.00000 0.00002 0.00002 0.10441 D91 0.10926 0.00000 0.00000 0.00002 0.00002 0.10928 D92 -3.03156 0.00000 0.00000 0.00002 0.00002 -3.03154 D93 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13594 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.030421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721283 2.571815 2 9 0 -3.563299 -1.081499 1.750264 3 9 0 -7.003158 -1.086598 -1.416434 4 8 0 -0.861111 0.262990 -1.266433 5 7 0 -2.108770 2.032586 0.713250 6 7 0 1.543374 -1.030789 0.240099 7 7 0 -1.804658 2.730422 -0.400556 8 7 0 -3.487926 3.731882 0.714484 9 7 0 8.626425 0.976667 -1.667259 10 6 0 -1.548771 -0.219172 -0.143090 11 6 0 -0.888394 -1.573954 0.260456 12 6 0 -1.411864 0.799735 1.011129 13 6 0 -3.027574 -0.455760 -0.472381 14 6 0 -0.801929 -2.522882 -0.935997 15 6 0 0.473204 -1.397060 0.874660 16 6 0 -3.961895 -0.872435 0.475515 17 6 0 -3.506032 -0.265239 -1.770076 18 6 0 2.642912 -0.977257 1.065331 19 6 0 -5.298929 -1.091077 0.190683 20 6 0 -4.839368 -0.472340 -2.107379 21 6 0 -3.115071 2.640419 1.360340 22 6 0 2.394470 -1.319091 2.371410 23 6 0 -5.715850 -0.882079 -1.115268 24 6 0 3.936038 -0.568145 0.499414 25 6 0 -2.661415 3.737619 -0.355505 26 6 0 5.118840 -0.609073 1.251255 27 6 0 3.995093 -0.122684 -0.828439 28 6 0 6.325087 -0.212476 0.699464 29 6 0 5.196970 0.275536 -1.390828 30 6 0 6.371523 0.234077 -0.628588 31 6 0 7.614807 0.643528 -1.201998 32 1 0 -1.536549 -2.017196 1.023376 33 1 0 -0.351205 1.024838 1.150437 34 1 0 -1.821689 0.405576 1.941203 35 1 0 -0.139628 -2.106790 -1.696431 36 1 0 -1.790447 -2.680103 -1.375169 37 1 0 -0.406735 -3.491427 -0.618865 38 1 0 -1.041919 1.220468 -1.327655 39 1 0 -2.795749 0.047110 -2.527378 40 1 0 -5.987952 -1.412716 0.962359 41 1 0 -5.199592 -0.321590 -3.118685 42 1 0 -3.531490 2.262207 2.283738 43 1 0 3.077076 -1.351424 3.208465 44 1 0 -2.680726 4.500097 -1.121973 45 1 0 5.103976 -0.961225 2.277592 46 1 0 3.079642 -0.093527 -1.408875 47 1 0 7.235625 -0.248706 1.288002 48 1 0 5.233699 0.620655 -2.418706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429946 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608813 4.267310 6.290360 0.000000 5 N 5.067120 3.590066 6.182224 2.933815 0.000000 6 N 2.560281 5.325531 8.705770 3.118502 4.790229 7 N 5.927970 4.716946 6.528863 2.779972 1.349082 8 N 7.147267 4.924139 6.333673 4.780942 2.188533 9 N 9.349038 12.825946 15.767176 9.522780 11.046547 10 C 3.857086 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359230 2.388828 3.834250 12 C 3.665063 2.951954 6.380742 2.403896 1.447180 13 C 5.008229 2.370380 4.134545 2.416750 2.905475 14 C 3.915694 4.113241 6.383492 2.806024 5.017981 15 C 1.748711 4.142417 7.825694 3.020007 4.295942 16 C 5.219830 1.351878 3.588121 3.733422 3.453945 17 C 6.246787 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244762 9.960812 4.387882 5.635743 19 C 6.524275 2.333409 2.342486 4.863221 4.495271 20 C 7.390013 4.108629 2.353020 4.132122 4.656905 21 C 5.947537 3.769034 6.059567 4.199100 1.341949 22 C 1.711967 5.994772 10.134951 5.131831 5.853410 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620250 11.117791 5.178961 6.584014 25 C 7.067931 5.335874 6.576426 4.017951 2.086814 26 C 4.704571 8.709290 12.421248 6.546683 7.714023 27 C 4.969549 8.043527 11.056057 4.891145 6.654258 28 C 6.078417 9.981962 13.523432 7.465404 8.727568 29 C 6.287438 9.404803 12.275959 6.059370 7.803089 30 C 6.763992 10.300018 13.462800 7.260763 8.772146 31 C 8.189152 11.689381 14.721556 8.484701 10.007278 32 H 2.771177 2.347682 6.058259 3.301317 4.101749 33 H 3.279901 3.887672 7.436092 2.584894 2.072613 34 H 3.390636 2.298054 6.352002 3.351413 2.058506 35 H 4.375471 4.965124 6.944583 2.514218 5.178660 36 H 4.786856 3.932794 5.450992 3.088249 5.164519 37 H 3.825527 4.624330 7.066266 3.836854 5.931793 38 H 5.200387 4.596737 6.392715 0.976322 2.441925 39 H 6.453557 4.490113 4.496863 2.319356 3.862088 40 H 6.927116 2.570883 2.606847 5.836095 5.194248 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849652 3.386144 6.079329 4.871500 2.131500 43 H 2.447903 6.803954 11.093734 6.175788 6.676123 44 H 8.004268 6.338998 7.069744 4.613560 3.127905 45 H 4.436944 8.684135 12.658761 7.045643 7.964532 46 H 4.894649 7.421922 10.131589 3.959410 5.995282 47 H 6.780631 10.840848 14.517540 8.505534 9.635993 48 H 7.110596 9.882551 12.395964 6.213080 8.106451 6 7 8 9 10 6 N 0.000000 7 N 5.076068 0.000000 8 N 6.944210 2.253803 0.000000 9 N 7.605097 10.653060 12.649957 0.000000 10 C 3.219770 2.971846 4.484036 10.357979 0.000000 11 C 2.491774 4.450183 5.925842 10.037606 1.560251 12 C 3.560722 2.423776 3.604929 10.390973 1.545683 13 C 4.661743 3.413566 4.376861 11.802342 1.533383 14 C 3.018276 5.374882 7.004337 10.083424 2.548245 15 C 1.296953 4.883742 6.482457 8.864026 2.551788 16 C 5.512576 4.289726 4.634812 12.902576 2.575382 17 C 5.488476 3.707323 4.706415 12.196287 2.545599 18 C 1.375811 5.972987 7.738620 6.862019 4.427774 19 C 6.842747 5.211847 5.178323 14.200105 3.864623 20 C 6.823629 4.730792 5.240686 13.550679 3.840645 21 C 6.036043 2.196824 1.321908 12.239165 3.590384 22 C 2.313000 6.458717 7.928449 7.772941 4.804340 23 C 7.386168 5.372002 5.440614 14.472750 4.330026 24 C 2.450739 6.681772 8.582058 5.392648 5.533329 25 C 6.385351 1.323068 1.352047 11.694395 4.115737 26 C 3.739550 7.862285 9.654451 4.830678 6.822994 27 C 2.824421 6.477686 8.557679 4.833366 5.586899 28 C 4.872928 8.715701 10.576077 3.508789 7.918812 29 C 4.208939 7.485311 9.581549 3.511291 6.877980 30 C 5.066115 8.551823 10.547380 2.591305 7.948094 31 C 6.461059 9.681103 11.682530 1.162248 9.264810 32 H 3.327529 4.963803 6.079077 10.931092 2.143289 33 H 2.940025 2.725274 4.166193 9.409547 2.157531 34 H 4.034916 3.299853 3.917332 11.068434 2.192960 35 H 2.782162 5.277332 7.149385 9.292590 2.821641 36 H 4.055082 5.497622 6.954252 11.043935 2.762717 37 H 3.255070 6.380693 7.965409 10.132175 3.498323 38 H 3.769582 1.929052 4.057152 9.677378 1.932008 39 H 5.258212 3.564519 4.956443 11.492169 2.703829 40 H 7.575513 6.043433 5.725247 15.040082 4.727885 41 H 7.566504 5.313057 5.835548 13.962480 4.710960 42 H 6.385494 3.225927 2.150441 12.848264 3.997238 43 H 3.356522 7.315587 8.669439 7.745190 5.823519 44 H 7.091471 2.102305 2.148093 11.855950 4.950861 45 H 4.102938 8.278282 9.914097 5.632488 7.118243 46 H 2.440839 5.731299 7.891474 5.654987 4.800022 47 H 5.840503 9.667116 11.452884 3.488471 8.900253 48 H 4.838905 7.619876 9.775651 3.493137 7.203168 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483821 17 C 3.561997 3.640715 1.396149 3.620057 4.910190 18 C 3.670694 4.427397 5.898383 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852059 5.820564 20 C 4.736073 4.805314 2.440510 4.677368 6.162068 21 C 4.891705 2.531991 3.599006 6.106019 5.423361 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086685 2.796763 5.183724 6.521458 24 C 4.933953 5.543736 7.031991 5.322568 3.580382 25 C 5.633455 3.472783 4.210957 6.556564 6.140364 26 C 6.164376 6.685244 8.328173 6.595623 4.727016 27 C 5.209638 5.785331 7.039572 5.365067 4.114400 28 C 7.353955 7.809105 9.428927 7.668577 5.973146 29 C 6.571073 7.051303 8.307915 6.635119 5.499453 30 C 7.534306 7.974319 9.425672 7.691147 6.301630 31 C 8.908447 9.295328 10.723854 8.996575 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573187 34 H 2.759436 1.090117 2.832215 4.230137 3.107015 35 H 2.161937 4.171014 3.544634 1.090888 2.736748 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771427 3.741289 39 H 3.746715 3.873321 2.128294 3.621142 4.934121 40 H 5.150161 5.083099 3.426089 5.633033 6.461770 41 H 5.619024 5.714859 3.426162 5.380451 7.020260 42 H 5.078953 2.872485 3.903520 6.380774 5.604758 43 H 4.946233 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010268 7.272323 6.979275 45 H 6.352383 6.867393 8.598834 6.902582 4.858212 46 H 4.552323 5.179572 6.189210 4.603474 3.702331 47 H 8.295289 8.715214 10.415136 8.644092 6.871674 48 H 7.033792 7.480598 8.555435 6.964844 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631919 6.808525 0.000000 19 C 1.384410 2.782277 7.990669 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720238 4.288963 6.806539 4.478995 4.968656 22 C 6.648105 7.285495 1.372740 7.999747 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903829 7.786317 1.469629 9.254911 9.154906 25 C 4.861527 4.328656 7.237728 5.529115 5.053345 26 C 9.117613 9.145221 2.510049 10.482702 10.510234 27 C 8.097906 7.561341 2.478922 9.399747 8.933401 28 C 10.310563 10.136681 3.778513 11.668271 11.514815 29 C 9.417318 8.728029 3.758380 10.701995 10.089640 30 C 10.450978 9.955823 4.270742 11.773983 11.330046 31 C 11.795433 11.172360 5.699778 13.103931 12.536800 32 H 2.737323 3.840780 4.307101 3.963152 4.805915 33 H 4.134278 4.488499 3.602826 5.466095 5.744433 34 H 2.891719 4.130447 4.755212 4.170790 5.125245 35 H 4.566258 3.837891 4.079915 5.586704 4.992781 36 H 3.377555 2.988436 5.339513 4.157684 3.834875 37 H 4.549280 4.619439 4.296267 5.509138 5.565860 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642455 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644297 4.777242 7.078268 4.330039 5.335747 43 H 7.566079 8.324840 2.218450 8.906865 9.576067 44 H 5.749562 4.879507 7.945238 6.311836 5.509618 45 H 9.243667 9.539405 2.743478 10.610960 10.878284 46 H 7.330817 6.597807 2.663345 8.588023 7.958777 47 H 11.244271 11.168496 4.655468 12.610660 12.545281 48 H 9.755244 8.808429 4.626447 10.985226 10.136974 21 22 23 24 25 21 C 0.000000 22 C 6.859666 0.000000 23 C 5.029979 8.838846 0.000000 24 C 7.794499 2.538645 9.791052 0.000000 25 C 2.086570 7.652996 5.590029 7.924448 0.000000 26 C 8.852592 3.030026 11.093488 1.402127 9.055814 27 C 7.935989 3.772587 9.744813 1.401826 7.709391 28 C 9.883944 4.412454 12.195318 2.423649 9.872863 29 C 9.069268 4.954924 10.977506 2.423791 8.649400 30 C 9.987081 5.218167 12.148550 2.801345 9.692438 31 C 11.210862 6.623672 13.417952 4.230402 10.765254 32 H 4.929367 4.213960 4.829995 5.685375 6.023664 33 H 3.208289 3.810972 6.127738 4.619727 3.868348 34 H 2.646651 4.575538 5.115131 6.014841 4.133100 35 H 6.382249 4.856898 5.738634 4.878547 6.504968 36 H 6.127446 5.779511 4.325416 6.384909 6.556329 37 H 6.989411 4.637622 5.936482 5.353111 7.577073 38 H 3.679611 5.651655 5.129468 5.596193 3.147045 39 H 4.684183 7.266568 3.374083 7.406549 4.284266 40 H 4.983948 8.500541 2.161516 9.970616 6.271249 41 H 5.760242 9.423690 2.143443 9.829098 5.527629 42 H 1.081255 6.924622 5.119689 8.182829 3.146343 43 H 7.595594 1.080581 9.809715 2.947931 8.457571 44 H 3.131922 8.474921 6.178984 8.491027 1.081304 45 H 9.020306 2.734646 11.339594 2.163448 9.450589 46 H 7.315565 4.032620 8.835650 2.144818 6.981906 47 H 10.746589 5.075064 13.187781 3.407519 10.795522 48 H 9.384167 5.896528 11.128782 3.407725 8.735278 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429057 32 H 6.806536 6.133307 8.072623 7.511676 8.386585 33 H 5.709747 4.911523 6.804939 6.148310 6.998950 34 H 7.048154 6.464126 8.264010 7.770516 8.588479 35 H 6.211561 4.667548 7.149915 5.852191 7.001074 36 H 7.676295 6.349156 8.732421 7.586834 8.698712 37 H 6.506711 5.546931 7.603087 6.796134 7.734614 38 H 6.924806 5.236866 7.774016 6.310358 7.511377 39 H 8.794848 7.002197 9.678303 8.076353 9.363719 40 H 11.139574 10.224105 12.374192 11.553794 12.569792 41 H 11.209328 9.477712 12.141186 10.556066 11.849053 42 H 9.172703 8.486625 10.285237 9.676534 10.519726 43 H 2.924133 4.318466 4.259327 5.319252 5.300016 44 H 9.621281 8.125443 10.326211 8.943001 10.019260 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314848 3.267285 0.000000 34 H 9.949060 2.606441 1.780764 0.000000 35 H 8.242571 3.058884 4.237513 4.730084 0.000000 36 H 9.976739 2.501386 4.709213 4.529979 1.776824 37 H 9.043397 2.479273 4.850789 4.872645 1.774744 38 H 8.676841 4.031684 2.579980 3.457965 3.467098 39 H 10.511519 4.295906 4.523060 4.587539 3.519196 40 H 13.926508 4.492673 6.144100 4.649953 6.461718 41 H 12.992843 5.783566 6.598873 6.127109 5.550944 42 H 11.790268 4.886880 3.595785 2.547122 6.814295 43 H 6.634985 5.148145 4.651366 5.356388 5.914031 44 H 10.994432 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913875 7.067258 6.678365 46 H 4.599323 5.561076 4.423972 5.957783 3.807836 47 H 2.672070 8.952576 7.694207 9.104378 8.170292 48 H 2.674057 8.040052 6.640278 8.296599 6.069042 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972028 4.807057 0.000000 39 H 3.126645 4.676650 2.427349 0.000000 40 H 4.968838 6.162085 6.053186 4.949699 0.000000 41 H 4.497188 6.266454 4.782465 2.502807 4.297323 42 H 6.391029 7.161948 4.508364 5.347412 4.613600 43 H 6.816734 5.600447 6.645083 8.327417 9.339351 44 H 7.239611 8.323977 3.672051 4.670919 7.088268 45 H 7.989385 6.720068 7.451819 9.301083 11.178754 46 H 5.514461 4.932004 4.326713 5.982562 9.464897 47 H 9.719781 8.518042 8.804423 10.736531 13.278703 48 H 7.830875 7.208546 6.397933 8.050639 11.895026 41 42 43 44 45 41 H 0.000000 42 H 6.216489 0.000000 43 H 10.468840 7.588583 0.000000 44 H 5.794842 4.163030 9.281447 0.000000 45 H 11.648710 9.217474 2.264311 10.098745 0.000000 46 H 8.457019 7.930445 4.785618 7.373299 4.294283 47 H 13.193135 11.100763 4.711443 11.255804 2.455789 48 H 10.499112 10.081479 6.340754 8.908967 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757868 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984037651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 367 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3541 3004. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000001351 -0.000000779 2 9 0.000000180 -0.000001190 -0.000000189 3 9 -0.000000062 0.000000359 -0.000000170 4 8 -0.000000049 0.000000633 0.000000348 5 7 -0.000000155 -0.000000256 0.000001351 6 7 -0.000000041 -0.000000126 -0.000000573 7 7 -0.000000186 0.000000038 0.000001618 8 7 -0.000000270 -0.000000872 0.000002485 9 7 -0.000000236 0.000001341 0.000000111 10 6 -0.000000123 0.000000007 -0.000000052 11 6 0.000000139 -0.000000319 -0.000000853 12 6 0.000000074 -0.000000768 0.000000603 13 6 -0.000000020 0.000000036 0.000000120 14 6 0.000000016 0.000000556 -0.000001208 15 6 0.000000143 -0.000000322 -0.000000894 16 6 0.000000198 -0.000000378 -0.000000546 17 6 -0.000000048 0.000000752 0.000000185 18 6 0.000000296 -0.000000366 -0.000000565 19 6 -0.000000087 -0.000000438 -0.000000349 20 6 -0.000000013 0.000000887 0.000000022 21 6 -0.000000216 -0.000000839 0.000001620 22 6 0.000000089 -0.000001176 -0.000000855 23 6 -0.000000007 0.000000206 0.000000203 24 6 0.000000017 -0.000000061 -0.000000513 25 6 -0.000000011 0.000000044 0.000002157 26 6 0.000000001 -0.000000370 -0.000000597 27 6 -0.000000036 0.000000606 -0.000000158 28 6 0.000000046 -0.000000006 -0.000000472 29 6 -0.000000178 0.000001043 -0.000000157 30 6 -0.000000122 0.000000656 -0.000000100 31 6 0.000000138 0.000001174 -0.000000178 32 1 0.000000179 -0.000000669 -0.000000928 33 1 0.000000025 -0.000000665 0.000000604 34 1 0.000000106 -0.000001097 0.000000373 35 1 0.000000010 0.000000883 -0.000001085 36 1 0.000000082 0.000000621 -0.000001306 37 1 0.000000183 0.000000270 -0.000001841 38 1 -0.000000190 0.000000665 0.000000741 39 1 -0.000000189 0.000001214 0.000000220 40 1 0.000000171 -0.000000864 -0.000000358 41 1 -0.000000175 0.000001392 0.000000162 42 1 0.000000061 -0.000001435 0.000001402 43 1 0.000000247 -0.000001603 -0.000000868 44 1 -0.000000365 0.000000504 0.000002640 45 1 0.000000206 -0.000000945 -0.000000753 46 1 -0.000000090 0.000000933 -0.000000200 47 1 0.000000106 -0.000000296 -0.000000489 48 1 -0.000000165 0.000001592 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002640 RMS 0.000000731 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 0.000000050 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 2.64D-11 DEPred=-7.03D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.30313056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94493 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 -0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 -0.00000 0.00000 -0.00001 -0.00001 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00001 -0.00001 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00001 -0.00001 1.40694 D8 3.10188 0.00000 0.00000 -0.00001 -0.00001 3.10187 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99421 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.888518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721195 2.571832 2 9 0 -3.563314 -1.081522 1.750245 3 9 0 -7.003128 -1.086637 -1.416501 4 8 0 -0.861106 0.263053 -1.266395 5 7 0 -2.108827 2.032591 0.713303 6 7 0 1.543390 -1.030769 0.240099 7 7 0 -1.804711 2.730458 -0.400482 8 7 0 -3.488044 3.731837 0.714534 9 7 0 8.626474 0.976512 -1.667320 10 6 0 -1.548774 -0.219139 -0.143070 11 6 0 -0.888380 -1.573919 0.260460 12 6 0 -1.411897 0.799751 1.011168 13 6 0 -3.027568 -0.455744 -0.472384 14 6 0 -0.801905 -2.522832 -0.936004 15 6 0 0.473215 -1.397015 0.874666 16 6 0 -3.961895 -0.872448 0.475492 17 6 0 -3.506011 -0.265213 -1.770083 18 6 0 2.642926 -0.977222 1.065333 19 6 0 -5.298922 -1.091110 0.190640 20 6 0 -4.839339 -0.472333 -2.107406 21 6 0 -3.115168 2.640375 1.360377 22 6 0 2.394477 -1.319019 2.371420 23 6 0 -5.715828 -0.882101 -1.115314 24 6 0 3.936058 -0.568144 0.499406 25 6 0 -2.661503 3.737625 -0.355433 26 6 0 5.118851 -0.609020 1.251263 27 6 0 3.995130 -0.122771 -0.828475 28 6 0 6.325106 -0.212463 0.699459 29 6 0 5.197012 0.275410 -1.390879 30 6 0 6.371558 0.233999 -0.628623 31 6 0 7.614850 0.643409 -1.202047 32 1 0 -1.536530 -2.017177 1.023376 33 1 0 -0.351243 1.024874 1.150486 34 1 0 -1.821719 0.405570 1.941234 35 1 0 -0.139614 -2.106721 -1.696436 36 1 0 -1.790422 -2.680065 -1.375173 37 1 0 -0.406692 -3.491373 -0.618885 38 1 0 -1.041932 1.220528 -1.327605 39 1 0 -2.795724 0.047159 -2.527372 40 1 0 -5.987949 -1.412771 0.962303 41 1 0 -5.199551 -0.321574 -3.118716 42 1 0 -3.531598 2.262129 2.283757 43 1 0 3.077080 -1.351340 3.208477 44 1 0 -2.680822 4.500118 -1.121886 45 1 0 5.103976 -0.961100 2.277625 46 1 0 3.079685 -0.093651 -1.408925 47 1 0 7.235636 -0.248654 1.288010 48 1 0 5.233754 0.620459 -2.418779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429955 0.000000 3 F 8.735258 4.675536 0.000000 4 O 4.608783 4.267309 6.290361 0.000000 5 N 5.067079 3.590053 6.182219 2.933816 0.000000 6 N 2.560281 5.325556 8.705769 3.118509 4.790281 7 N 5.927927 4.716938 6.528863 2.779979 1.349082 8 N 7.147230 4.924103 6.333626 4.780935 2.188533 9 N 9.349040 12.825996 15.767180 9.522811 11.046690 10 C 3.857065 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101158 6.359228 2.388828 3.834250 12 C 3.665025 2.951952 6.380745 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905469 14 C 3.915714 4.113233 6.383471 2.806032 5.017981 15 C 1.748713 4.142431 7.825694 3.019997 4.295949 16 C 5.219833 1.351878 3.588121 3.733421 3.453935 17 C 6.246778 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244789 9.960815 4.387878 5.635784 19 C 6.524282 2.333409 2.342486 4.863221 4.495263 20 C 7.390008 4.108629 2.353020 4.132122 4.656902 21 C 5.947501 3.768999 6.059531 4.199093 1.341949 22 C 1.711967 5.994792 10.134956 5.131809 5.853409 23 C 7.483953 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620284 11.117793 5.178969 6.584088 25 C 7.067889 5.335853 6.576403 4.017951 2.086813 26 C 4.704571 8.709318 12.421250 6.546678 7.714068 27 C 4.969550 8.043573 11.056061 4.891181 6.654393 28 C 6.078418 9.981996 13.523434 7.465409 8.727639 29 C 6.287439 9.404852 12.275963 6.059410 7.803240 30 C 6.763994 10.300062 13.462803 7.260786 8.772265 31 C 8.189155 11.689429 14.721560 8.484730 10.007412 32 H 2.771182 2.347688 6.058267 3.301318 4.101743 33 H 3.279857 3.887675 7.436093 2.584888 2.072613 34 H 3.390601 2.298058 6.352013 3.351413 2.058505 35 H 4.375491 4.965115 6.944549 2.514222 5.178662 36 H 4.786871 3.932775 5.450965 3.088269 5.164517 37 H 3.825561 4.624329 7.066252 3.836858 5.931793 38 H 5.200352 4.596734 6.392712 0.976322 2.441928 39 H 6.453543 4.490114 4.496863 2.319358 3.862090 40 H 6.927128 2.570882 2.606849 5.836094 5.194238 41 H 8.345636 5.192454 2.595331 4.753419 5.457017 42 H 5.849620 3.386096 6.079282 4.871489 2.131499 43 H 2.447901 6.803975 11.093741 6.175763 6.676116 44 H 8.004227 6.338978 7.069722 4.613563 3.127904 45 H 4.436946 8.684155 12.658764 7.045625 7.964535 46 H 4.894650 7.421973 10.131594 3.959468 5.995450 47 H 6.780632 10.840879 14.517541 8.505531 9.636045 48 H 7.110598 9.882606 12.395968 6.213135 8.106636 6 7 8 9 10 6 N 0.000000 7 N 5.076116 0.000000 8 N 6.944266 2.253803 0.000000 9 N 7.605097 10.653208 12.650162 0.000000 10 C 3.219789 2.971849 4.484023 10.358021 0.000000 11 C 2.491774 4.450188 5.925831 10.037604 1.560251 12 C 3.560768 2.423776 3.604928 10.391074 1.545683 13 C 4.661753 3.413566 4.376831 11.802369 1.533382 14 C 3.018257 5.374891 7.004319 10.083380 2.548246 15 C 1.296953 4.883747 6.482464 8.864026 2.551787 16 C 5.512590 4.289722 4.634773 12.902610 2.575381 17 C 5.488475 3.707327 4.706384 12.196296 2.545598 18 C 1.375812 5.973021 7.738674 6.862020 4.427784 19 C 6.842757 5.211844 5.178277 14.200131 3.864622 20 C 6.823626 4.730796 5.240647 13.550681 3.840644 21 C 6.036098 2.196825 1.321908 12.239344 3.590371 22 C 2.313000 6.458706 7.928459 7.772944 4.804334 23 C 7.386170 5.372002 5.440569 14.472760 4.330025 24 C 2.450739 6.681841 8.582156 5.392649 5.533350 25 C 6.385403 1.323068 1.352047 11.694581 4.115732 26 C 3.739551 7.862321 9.654520 4.830679 6.823005 27 C 2.824418 6.477827 8.557848 4.833367 5.586943 28 C 4.872929 8.715766 10.576182 3.508789 7.918830 29 C 4.208937 7.485471 9.581746 3.511292 6.878026 30 C 5.066115 8.551943 10.547544 2.591305 7.948129 31 C 6.461059 9.681240 11.682719 1.162248 9.264849 32 H 3.327527 4.963802 6.079058 10.931087 2.143289 33 H 2.940086 2.725269 4.166200 9.409664 2.157530 34 H 4.034958 3.299853 3.917331 11.068531 2.192962 35 H 2.782147 5.277342 7.149371 9.292549 2.821638 36 H 4.055069 5.497635 6.954227 11.043896 2.762721 37 H 3.255034 6.380701 7.965394 10.132093 3.498323 38 H 3.769606 1.929061 4.057149 9.677450 1.932008 39 H 5.258206 3.564528 4.956421 11.492171 2.703830 40 H 7.575525 6.043427 5.725199 15.040111 4.727883 41 H 7.566495 5.313062 5.835512 13.962469 4.710959 42 H 6.385547 3.225927 2.150441 12.848445 3.997220 43 H 3.356522 7.315569 8.669446 7.745196 5.823510 44 H 7.091522 2.102306 2.148093 11.856148 4.950859 45 H 4.102943 8.278274 9.914117 5.632488 7.118241 46 H 2.440834 5.731481 7.891673 5.654988 4.800080 47 H 5.840504 9.667161 11.452969 3.488472 8.900265 48 H 4.838902 7.620079 9.775892 3.493138 7.203226 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072681 0.000000 15 C 1.504156 2.897941 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394661 3.834270 4.483828 17 C 3.561995 3.640717 1.396149 3.620044 4.910185 18 C 3.670694 4.427432 5.898390 4.273303 2.218158 19 C 4.437438 4.399725 2.449967 4.852042 5.820570 20 C 4.736070 4.805316 2.440510 4.677350 6.162064 21 C 4.891694 2.531991 3.598978 6.106001 5.423368 22 C 3.911302 4.563765 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183705 6.521458 24 C 4.933952 5.543794 7.032005 5.322546 3.580381 25 C 5.633453 3.472783 4.210941 6.556560 6.140369 26 C 6.164377 6.685278 8.328180 6.595617 4.727017 27 C 5.209634 5.785436 7.039599 5.365016 4.114398 28 C 7.353956 7.809158 9.428939 7.668560 5.973147 29 C 6.571069 7.051414 8.307944 6.635064 5.499451 30 C 7.534304 7.974406 9.425695 7.691110 6.301629 31 C 8.908445 9.295425 10.723880 8.996534 7.712264 32 H 1.094813 2.819710 2.626512 2.152796 2.108504 33 H 2.798998 1.093196 3.462464 4.140381 2.573199 34 H 2.759438 1.090117 2.832222 4.230136 3.107025 35 H 2.161937 4.171019 3.544616 1.090888 2.736752 36 H 2.170837 4.236393 2.700585 1.093050 3.439774 37 H 2.163770 4.699070 4.013165 1.093083 2.718688 38 H 3.217836 2.404950 2.735697 3.771433 3.741284 39 H 3.746713 3.873324 2.128295 3.621135 4.934112 40 H 5.150160 5.083099 3.426088 5.633015 6.461778 41 H 5.619021 5.714861 3.426162 5.380433 7.020253 42 H 5.078936 2.872484 3.903485 6.380747 5.604766 43 H 4.946233 5.441165 7.184536 5.796174 3.496981 44 H 6.482103 4.455649 5.010255 7.272324 6.979280 45 H 6.352388 6.867394 8.598833 6.902597 4.858216 46 H 4.552316 5.179703 6.189245 4.603402 3.702328 47 H 8.295290 8.715252 10.415144 8.644084 6.871676 48 H 7.033786 7.480732 8.555472 6.964774 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631934 6.808521 0.000000 19 C 1.384411 2.782277 7.990682 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720201 4.288937 6.806592 4.478956 4.968626 22 C 6.648115 7.285486 1.372740 7.999758 8.550138 23 C 2.367919 2.385909 8.639042 1.386727 1.385781 24 C 7.903850 7.786317 1.469629 9.254928 9.154903 25 C 4.861505 4.328642 7.237771 5.529091 5.053328 26 C 9.117629 9.145216 2.510049 10.482715 10.510228 27 C 8.097938 7.561351 2.478921 9.399769 8.933403 28 C 10.310583 10.136680 3.778514 11.668287 11.514810 29 C 9.417352 8.728040 3.758380 10.702019 10.089643 30 C 10.451007 9.955828 4.270742 11.774005 11.330045 31 C 11.795465 11.172368 5.699779 13.103955 12.536801 32 H 2.737331 3.840787 4.307101 3.963161 4.805923 33 H 4.134279 4.488498 3.602872 5.466097 5.744432 34 H 2.891727 4.130455 4.755247 4.170799 5.125254 35 H 4.566239 3.837864 4.079910 5.586679 4.992749 36 H 3.377534 2.988429 5.339505 4.157658 3.834859 37 H 4.549275 4.619431 4.296245 5.509130 5.565848 38 H 4.019688 2.911168 4.912681 5.076485 4.230150 39 H 3.350049 1.084237 6.598166 3.866425 2.150024 40 H 2.152632 3.865596 8.642472 1.083369 3.409816 41 H 3.841040 2.165656 8.912945 3.399102 1.084079 42 H 3.644249 4.777209 7.078325 4.329986 5.335708 43 H 7.566090 8.324832 2.218450 8.906878 9.576062 44 H 5.749542 4.879496 7.945280 6.311814 5.509602 45 H 9.243677 9.539396 2.743479 10.610970 10.878277 46 H 7.330853 6.597823 2.663345 8.588049 7.958783 47 H 11.244288 11.168491 4.655468 12.610674 12.545275 48 H 9.755283 8.808446 4.626447 10.985253 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859679 0.000000 23 C 5.029942 8.838850 0.000000 24 C 7.794591 2.538646 9.791057 0.000000 25 C 2.086570 7.652994 5.590008 7.924532 0.000000 26 C 8.852657 3.030027 11.093491 1.402127 9.055866 27 C 7.936144 3.772589 9.744822 1.401826 7.709552 28 C 9.884040 4.412455 12.195323 2.423650 9.872950 29 C 9.069444 4.954927 10.977516 2.423792 8.649587 30 C 9.987228 5.218170 12.148558 2.801346 9.692586 31 C 11.211029 6.623676 13.417961 4.230403 10.765425 32 H 4.929347 4.213961 4.830003 5.685373 6.023656 33 H 3.208298 3.810970 6.127739 4.619801 3.868348 34 H 2.646650 4.575541 5.115141 6.014897 4.133099 35 H 6.382237 4.856907 5.738603 4.878529 6.504967 36 H 6.127419 5.779514 4.325392 6.384891 6.556325 37 H 6.989396 4.637628 5.936470 5.353067 7.577071 38 H 3.679608 5.651637 5.129466 5.596223 3.147047 39 H 4.684166 7.266553 3.374083 7.406542 4.284259 40 H 4.983907 8.500557 2.161516 9.970636 6.271224 41 H 5.760214 9.423681 2.143443 9.829087 5.527613 42 H 1.081255 6.924642 5.119641 8.182923 3.146343 43 H 7.595604 1.080581 9.809720 2.947933 8.457563 44 H 3.131922 8.474916 6.178963 8.491111 1.081304 45 H 9.020326 2.734646 11.339596 2.163449 9.450592 46 H 7.315746 4.032622 8.835662 2.144818 6.982104 47 H 10.746668 5.075064 13.187785 3.407519 10.795587 48 H 9.384379 5.896531 11.128794 3.407726 8.735514 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133301 8.072622 7.511669 8.386581 33 H 5.709789 4.911652 6.805002 6.148444 6.999054 34 H 7.048189 6.464222 8.264062 7.770618 8.588561 35 H 6.211561 4.667496 7.149904 5.852136 7.001039 36 H 7.676291 6.349113 8.732408 7.586786 8.698680 37 H 6.506692 5.546841 7.603051 6.796038 7.734544 38 H 6.924815 5.236943 7.774040 6.310443 7.511435 39 H 8.794837 7.002201 9.678294 8.076358 9.363718 40 H 11.139592 10.224130 12.374213 11.553821 12.569817 41 H 11.209316 9.477704 12.141173 10.556057 11.849042 42 H 9.172775 8.486775 10.285339 9.676706 10.519874 43 H 2.924133 4.318470 4.259329 5.319258 5.300021 44 H 9.621332 8.125609 10.326299 8.943198 10.019414 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314960 3.267283 0.000000 34 H 9.949152 2.606434 1.780764 0.000000 35 H 8.242533 3.058884 4.237528 4.730087 0.000000 36 H 9.976703 2.501383 4.709221 4.529975 1.776824 37 H 9.043320 2.479276 4.850798 4.872646 1.774743 38 H 8.676907 4.031684 2.579974 3.457966 3.467103 39 H 10.511520 4.295912 4.523058 4.587546 3.519172 40 H 13.926537 4.492680 6.144101 4.649961 6.461693 41 H 12.992832 5.783573 6.598871 6.127118 5.550909 42 H 11.790436 4.886851 3.595797 2.547120 6.814274 43 H 6.634991 5.148146 4.651357 5.356386 5.914042 44 H 10.994612 6.956054 4.761086 5.185179 7.101983 45 H 4.581163 6.839938 5.913877 7.067262 6.678386 46 H 4.599323 5.561068 4.424133 5.957898 3.807755 47 H 2.672071 8.952575 7.694252 9.104416 8.170291 48 H 2.674057 8.040044 6.640436 8.296722 6.068968 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972043 4.807061 0.000000 39 H 3.126651 4.676645 2.427349 0.000000 40 H 4.968808 6.162075 6.053183 4.949699 0.000000 41 H 4.497175 6.266441 4.782463 2.502806 4.297324 42 H 6.390989 7.161924 4.508358 5.347388 4.613544 43 H 6.816739 5.600456 6.645060 8.327400 9.339370 44 H 7.239613 8.323978 3.672055 4.670914 7.088243 45 H 7.989399 6.720083 7.451804 9.301067 11.178769 46 H 5.514401 4.931886 4.326825 5.982573 9.464924 47 H 9.719775 8.518020 8.804436 10.736519 13.278722 48 H 7.830812 7.208427 6.398045 8.050651 11.895056 41 42 43 44 45 41 H 0.000000 42 H 6.216454 0.000000 43 H 10.468831 7.588603 0.000000 44 H 5.794829 4.163030 9.281436 0.000000 45 H 11.648698 9.217504 2.264305 10.098745 0.000000 46 H 8.457014 7.930615 4.785623 7.373503 4.294283 47 H 13.193121 11.100850 4.711443 11.255869 2.455788 48 H 10.499104 10.081682 6.340761 8.909219 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757885 0.0627440 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6972279613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3209 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2433 766. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 -0.000001361 -0.000001148 2 9 0.000000133 -0.000001114 -0.000000550 3 9 0.000000008 0.000000361 -0.000000067 4 8 -0.000000126 0.000000605 0.000000091 5 7 -0.000000078 -0.000000907 0.000001271 6 7 0.000000235 0.000000117 -0.000000689 7 7 -0.000000052 0.000000192 0.000001669 8 7 0.000000033 -0.000000257 0.000002086 9 7 -0.000000025 0.000001472 0.000000004 10 6 0.000000114 -0.000000080 0.000000135 11 6 -0.000000032 0.000000024 -0.000000604 12 6 -0.000000089 -0.000000468 0.000000539 13 6 -0.000000041 0.000000115 -0.000000195 14 6 0.000000191 0.000000286 -0.000001365 15 6 0.000000100 -0.000000744 -0.000000481 16 6 -0.000000111 -0.000000653 0.000000279 17 6 -0.000000109 0.000000743 0.000000078 18 6 -0.000000140 -0.000000565 -0.000000695 19 6 0.000000365 -0.000000377 -0.000000019 20 6 -0.000000234 0.000000832 0.000000141 21 6 0.000000143 -0.000001055 0.000001719 22 6 0.000000367 -0.000001159 -0.000000714 23 6 -0.000000048 0.000000355 -0.000000478 24 6 0.000000139 -0.000000033 -0.000000446 25 6 -0.000000720 0.000000079 0.000002301 26 6 0.000000288 -0.000000434 -0.000000547 27 6 -0.000000042 0.000000792 -0.000000446 28 6 0.000000055 -0.000000045 -0.000000396 29 6 0.000000048 0.000001040 -0.000000014 30 6 0.000000079 0.000000774 -0.000000376 31 6 -0.000000595 0.000000906 0.000000199 32 1 0.000000169 -0.000000601 -0.000001000 33 1 -0.000000022 -0.000000626 0.000000665 34 1 0.000000070 -0.000001259 0.000000370 35 1 0.000000031 0.000000943 -0.000001088 36 1 0.000000058 0.000000664 -0.000001276 37 1 0.000000122 0.000000366 -0.000001785 38 1 -0.000000106 0.000000653 0.000000819 39 1 -0.000000110 0.000001197 0.000000264 40 1 0.000000078 -0.000000886 -0.000000375 41 1 -0.000000179 0.000001387 0.000000190 42 1 -0.000000055 -0.000001441 0.000001547 43 1 0.000000287 -0.000001519 -0.000000862 44 1 -0.000000260 0.000000370 0.000002655 45 1 0.000000149 -0.000000951 -0.000000798 46 1 -0.000000074 0.000000931 -0.000000155 47 1 0.000000044 -0.000000288 -0.000000540 48 1 -0.000000219 0.000001619 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002655 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000075 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.68D-11 DEPred=-2.89D-11 R=-9.29D-01 Trust test=-9.29D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-9.48108895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41514 0.58486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 -0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 -0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 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 0.000042 0.000004 NO Predicted change in Energy=-3.845662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721251 2.571820 2 9 0 -3.563304 -1.081509 1.750257 3 9 0 -7.003147 -1.086612 -1.416459 4 8 0 -0.861109 0.263015 -1.266419 5 7 0 -2.108791 2.032587 0.713271 6 7 0 1.543380 -1.030781 0.240098 7 7 0 -1.804678 2.730436 -0.400526 8 7 0 -3.487970 3.731864 0.714506 9 7 0 8.626444 0.976607 -1.667282 10 6 0 -1.548772 -0.219159 -0.143083 11 6 0 -0.888389 -1.573941 0.260456 12 6 0 -1.411876 0.799741 1.011144 13 6 0 -3.027572 -0.455753 -0.472382 14 6 0 -0.801920 -2.522862 -0.936002 15 6 0 0.473208 -1.397044 0.874661 16 6 0 -3.961895 -0.872440 0.475506 17 6 0 -3.506024 -0.265228 -1.770078 18 6 0 2.642917 -0.977243 1.065331 19 6 0 -5.298926 -1.091090 0.190667 20 6 0 -4.839358 -0.472336 -2.107389 21 6 0 -3.115107 2.640402 1.360357 22 6 0 2.394473 -1.319064 2.371413 23 6 0 -5.715842 -0.882087 -1.115285 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661449 3.737621 -0.355475 26 6 0 5.118842 -0.609046 1.251261 27 6 0 3.995109 -0.122724 -0.828455 28 6 0 6.325093 -0.212465 0.699465 29 6 0 5.196987 0.275482 -1.390850 30 6 0 6.371537 0.234047 -0.628601 31 6 0 7.614824 0.643482 -1.202016 32 1 0 -1.536542 -2.017189 1.023375 33 1 0 -0.351218 1.024851 1.150455 34 1 0 -1.821699 0.405572 1.941215 35 1 0 -0.139622 -2.106763 -1.696435 36 1 0 -1.790438 -2.680087 -1.375173 37 1 0 -0.406719 -3.491406 -0.618875 38 1 0 -1.041925 1.220492 -1.327636 39 1 0 -2.795740 0.047130 -2.527376 40 1 0 -5.987950 -1.412737 0.962338 41 1 0 -5.199577 -0.321582 -3.118696 42 1 0 -3.531529 2.262176 2.283747 43 1 0 3.077077 -1.351394 3.208469 44 1 0 -2.680763 4.500105 -1.121938 45 1 0 5.103973 -0.961164 2.277609 46 1 0 3.079661 -0.093586 -1.408898 47 1 0 7.235627 -0.248674 1.288010 48 1 0 5.233722 0.620568 -2.418738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608801 4.267310 6.290360 0.000000 5 N 5.067104 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325540 8.705770 3.118505 4.790248 7 N 5.927953 4.716943 6.528863 2.779975 1.349082 8 N 7.147252 4.924125 6.333655 4.780939 2.188533 9 N 9.349039 12.825965 15.767178 9.522792 11.046602 10 C 3.857077 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905473 14 C 3.915702 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387881 5.635757 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947522 3.769021 6.059553 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131823 5.853408 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620262 11.117792 5.178965 6.584041 25 C 7.067915 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546680 7.714036 27 C 4.969550 8.043545 11.056059 4.891161 6.654313 28 C 6.078417 9.981973 13.523433 7.465405 8.727592 29 C 6.287439 9.404822 12.275962 6.059387 7.803150 30 C 6.763993 10.300034 13.462801 7.260772 8.772191 31 C 8.189153 11.689399 14.721558 8.484712 10.007329 32 H 2.771179 2.347684 6.058262 3.301317 4.101747 33 H 3.279884 3.887673 7.436093 2.584892 2.072613 34 H 3.390621 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965121 6.944571 2.514220 5.178661 36 H 4.786862 3.932787 5.450982 3.088257 5.164519 37 H 3.825540 4.624329 7.066261 3.836855 5.931793 38 H 5.200374 4.596736 6.392713 0.976322 2.441927 39 H 6.453552 4.490113 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606847 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849638 3.386126 6.079312 4.871496 2.131499 43 H 2.447902 6.803960 11.093736 6.175779 6.676119 44 H 8.004252 6.338990 7.069735 4.613562 3.127905 45 H 4.436945 8.684139 12.658761 7.045634 7.964526 46 H 4.894650 7.421943 10.131593 3.959436 5.995353 47 H 6.780631 10.840858 14.517540 8.505532 9.636007 48 H 7.110597 9.882573 12.395967 6.213103 8.106528 6 7 8 9 10 6 N 0.000000 7 N 5.076086 0.000000 8 N 6.944231 2.253803 0.000000 9 N 7.605097 10.653117 12.650035 0.000000 10 C 3.219777 2.971847 4.484031 10.357995 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560739 2.423776 3.604928 10.391011 1.545683 13 C 4.661747 3.413566 4.376850 11.802352 1.533383 14 C 3.018269 5.374886 7.004330 10.083407 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512581 4.289724 4.634797 12.902589 2.575382 17 C 5.488476 3.707324 4.706403 12.196291 2.545599 18 C 1.375811 5.973000 7.738640 6.862019 4.427778 19 C 6.842751 5.211845 5.178306 14.200115 3.864622 20 C 6.823628 4.730793 5.240672 13.550681 3.840644 21 C 6.036064 2.196824 1.321908 12.239233 3.590379 22 C 2.313000 6.458712 7.928452 7.772942 4.804338 23 C 7.386169 5.372002 5.440597 14.472754 4.330026 24 C 2.450739 6.681798 8.582095 5.392648 5.533337 25 C 6.385371 1.323068 1.352047 11.694468 4.115735 26 C 3.739551 7.862295 9.654472 4.830678 6.822997 27 C 2.824419 6.477744 8.557748 4.833366 5.586917 28 C 4.872929 8.715723 10.576113 3.508789 7.918818 29 C 4.208938 7.485377 9.581628 3.511291 6.877999 30 C 5.066115 8.551869 10.547442 2.591305 7.948108 31 C 6.461059 9.681156 11.682603 1.162248 9.264825 32 H 3.327528 4.963803 6.079070 10.931090 2.143289 33 H 2.940047 2.725272 4.166195 9.409591 2.157530 34 H 4.034931 3.299853 3.917332 11.068470 2.192961 35 H 2.782156 5.277336 7.149380 9.292574 2.821640 36 H 4.055077 5.497627 6.954243 11.043920 2.762719 37 H 3.255057 6.380696 7.965403 10.132143 3.498323 38 H 3.769592 1.929056 4.057151 9.677407 1.932008 39 H 5.258210 3.564523 4.956435 11.492171 2.703829 40 H 7.575517 6.043430 5.725229 15.040093 4.727884 41 H 7.566501 5.313059 5.835534 13.962477 4.710960 42 H 6.385513 3.225927 2.150441 12.848332 3.997231 43 H 3.356522 7.315580 8.669441 7.745193 5.823516 44 H 7.091490 2.102306 2.148093 11.856027 4.950860 45 H 4.102940 8.278272 9.914096 5.632488 7.118240 46 H 2.440836 5.731377 7.891559 5.654987 4.800047 47 H 5.840503 9.667128 11.452909 3.488471 8.900256 48 H 4.838903 7.619961 9.775751 3.493138 7.203192 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162066 21 C 4.891701 2.531991 3.598996 6.106012 5.423363 22 C 3.911302 4.563766 6.183125 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543757 7.031997 5.322560 3.580382 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164377 6.685254 8.328175 6.595622 4.727017 27 C 5.209636 5.785373 7.039583 5.365045 4.114399 28 C 7.353956 7.809122 9.428931 7.668572 5.973146 29 C 6.571071 7.051347 8.307927 6.635096 5.499452 30 C 7.534306 7.974352 9.425681 7.691132 6.301630 31 C 8.908446 9.295365 10.723864 8.996559 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746714 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903507 6.380764 5.604760 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352386 6.867388 8.598832 6.902591 4.858214 46 H 4.552320 5.179628 6.189226 4.603443 3.702330 47 H 8.295290 8.715224 10.415138 8.644091 6.871675 48 H 7.033790 7.480653 8.555451 6.964814 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648108 7.285491 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903837 7.786318 1.469629 9.254917 9.154905 25 C 4.861518 4.328650 7.237744 5.529105 5.053338 26 C 9.117618 9.145219 2.510049 10.482706 10.510232 27 C 8.097919 7.561346 2.478922 9.399756 8.933403 28 C 10.310570 10.136681 3.778513 11.668276 11.514813 29 C 9.417332 8.728035 3.758380 10.702005 10.089643 30 C 10.450989 9.955825 4.270742 11.773992 11.330046 31 C 11.795445 11.172364 5.699778 13.103940 12.536802 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602843 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170794 5.125249 35 H 4.566251 3.837882 4.079913 5.586695 4.992770 36 H 3.377548 2.988434 5.339510 4.157675 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565856 38 H 4.019690 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644279 4.777230 7.078288 4.330019 5.335733 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749554 4.879502 7.945254 6.311827 5.509611 45 H 9.243669 9.539401 2.743479 10.610962 10.878281 46 H 7.330833 6.597815 2.663345 8.588035 7.958781 47 H 11.244276 11.168494 4.655468 12.610664 12.545278 48 H 9.755260 8.808437 4.626447 10.985238 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029965 8.838847 0.000000 24 C 7.794533 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590021 7.924480 0.000000 26 C 8.852612 3.030026 11.093488 1.402127 9.055830 27 C 7.936052 3.772588 9.744817 1.401826 7.709457 28 C 9.883976 4.412454 12.195320 2.423649 9.872893 29 C 9.069338 4.954926 10.977511 2.423791 8.649476 30 C 9.987137 5.218168 12.148553 2.801346 9.692495 31 C 11.210926 6.623674 13.417956 4.230402 10.765320 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619754 3.868348 34 H 2.646651 4.575538 5.115135 6.014861 4.133100 35 H 6.382245 4.856902 5.738623 4.878540 6.504968 36 H 6.127436 5.779512 4.325407 6.384902 6.556327 37 H 6.989405 4.637625 5.936477 5.353095 7.577072 38 H 3.679610 5.651649 5.129467 5.596205 3.147046 39 H 4.684177 7.266563 3.374083 7.406547 4.284263 40 H 4.983933 8.500546 2.161516 9.970624 6.271239 41 H 5.760232 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924628 5.119671 8.182863 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457568 44 H 3.131922 8.474919 6.178975 8.491059 1.081304 45 H 9.020305 2.734646 11.339594 2.163448 9.450582 46 H 7.315641 4.032621 8.835656 2.144818 6.981991 47 H 10.746613 5.075064 13.187782 3.407519 10.795541 48 H 9.384254 5.896529 11.128788 3.407726 8.735376 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709759 4.911575 6.804960 6.148364 6.998989 34 H 7.048163 6.464164 8.264027 7.770556 8.588509 35 H 6.211563 4.667526 7.149912 5.852168 7.001060 36 H 7.676296 6.349138 8.732418 7.586814 8.698699 37 H 6.506707 5.546893 7.603076 6.796095 7.734587 38 H 6.924808 5.236899 7.774024 6.310393 7.511400 39 H 8.794844 7.002201 9.678300 8.076357 9.363720 40 H 11.139580 10.224116 12.374199 11.553805 12.569801 41 H 11.209324 9.477711 12.141181 10.556064 11.849049 42 H 9.172725 8.486685 10.285271 9.676602 10.519781 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621297 8.125512 10.326242 8.943082 10.019320 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314890 3.267285 0.000000 34 H 9.949094 2.606438 1.780764 0.000000 35 H 8.242556 3.058884 4.237518 4.730085 0.000000 36 H 9.976725 2.501385 4.709216 4.529978 1.776824 37 H 9.043368 2.479274 4.850792 4.872645 1.774743 38 H 8.676867 4.031684 2.579978 3.457965 3.467100 39 H 10.511521 4.295908 4.523059 4.587542 3.519187 40 H 13.926519 4.492675 6.144101 4.649957 6.461709 41 H 12.992840 5.783568 6.598872 6.127113 5.550932 42 H 11.790331 4.886869 3.595790 2.547121 6.814287 43 H 6.634987 5.148145 4.651362 5.356386 5.914036 44 H 10.994502 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913869 7.067254 6.678377 46 H 4.599323 5.561073 4.424040 5.957831 3.807800 47 H 2.672071 8.952576 7.694219 9.104388 8.170294 48 H 2.674057 8.040048 6.640342 8.296649 6.069010 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508362 5.347403 4.613580 43 H 6.816736 5.600450 6.645074 8.327411 9.339357 44 H 7.239611 8.323978 3.672052 4.670917 7.088258 45 H 7.989394 6.720080 7.451810 9.301076 11.178758 46 H 5.514435 4.931953 4.326762 5.982569 9.464909 47 H 9.719781 8.518038 8.804426 10.736526 13.278709 48 H 7.830848 7.208496 6.397981 8.050646 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468836 7.588588 0.000000 44 H 5.794836 4.163030 9.281443 0.000000 45 H 11.648705 9.217476 2.264307 10.098738 0.000000 46 H 8.457019 7.930516 4.785621 7.373387 4.294283 47 H 13.193130 11.100789 4.711443 11.255823 2.455788 48 H 10.499111 10.081561 6.340758 8.909073 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979756318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2437 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000001390 -0.000000909 2 9 0.000000183 -0.000001178 -0.000000225 3 9 -0.000000005 0.000000363 -0.000000125 4 8 -0.000000098 0.000000625 0.000000244 5 7 -0.000000163 -0.000000434 0.000001309 6 7 0.000000069 -0.000000105 -0.000000590 7 7 -0.000000150 0.000000132 0.000001586 8 7 -0.000000257 -0.000000702 0.000002364 9 7 -0.000000179 0.000001362 0.000000077 10 6 0.000000007 -0.000000028 0.000000036 11 6 0.000000100 -0.000000210 -0.000000777 12 6 0.000000048 -0.000000675 0.000000573 13 6 0.000000022 0.000000086 -0.000000027 14 6 0.000000083 0.000000473 -0.000001272 15 6 0.000000145 -0.000000383 -0.000000752 16 6 0.000000051 -0.000000471 -0.000000305 17 6 -0.000000101 0.000000759 0.000000117 18 6 0.000000127 -0.000000414 -0.000000677 19 6 0.000000005 -0.000000422 -0.000000273 20 6 -0.000000101 0.000000855 0.000000095 21 6 -0.000000087 -0.000000899 0.000001687 22 6 0.000000192 -0.000001140 -0.000000785 23 6 -0.000000009 0.000000261 -0.000000044 24 6 0.000000062 -0.000000053 -0.000000499 25 6 -0.000000122 0.000000005 0.000002209 26 6 0.000000061 -0.000000386 -0.000000588 27 6 -0.000000065 0.000000648 -0.000000213 28 6 0.000000041 -0.000000034 -0.000000398 29 6 -0.000000146 0.000001034 -0.000000129 30 6 -0.000000073 0.000000687 -0.000000190 31 6 -0.000000013 0.000001132 -0.000000092 32 1 0.000000172 -0.000000665 -0.000000941 33 1 -0.000000005 -0.000000650 0.000000626 34 1 0.000000085 -0.000001157 0.000000377 35 1 0.000000007 0.000000899 -0.000001074 36 1 0.000000068 0.000000634 -0.000001299 37 1 0.000000161 0.000000299 -0.000001822 38 1 -0.000000151 0.000000666 0.000000776 39 1 -0.000000162 0.000001207 0.000000245 40 1 0.000000149 -0.000000874 -0.000000362 41 1 -0.000000169 0.000001390 0.000000185 42 1 0.000000005 -0.000001440 0.000001459 43 1 0.000000269 -0.000001573 -0.000000858 44 1 -0.000000338 0.000000469 0.000002640 45 1 0.000000188 -0.000000944 -0.000000764 46 1 -0.000000075 0.000000929 -0.000000184 47 1 0.000000101 -0.000000286 -0.000000504 48 1 -0.000000174 0.000001598 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002640 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000025 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= 5.46D-12 DEPred=-3.85D-11 R=-1.42D-01 Trust test=-1.42D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.42914417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70771 0.29229 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30459 0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 0.00000 -0.00000 2.89038 R20 2.84244 0.00000 -0.00000 0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 -0.00000 0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 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-0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 -0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D103 0.00488 -0.00000 -0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 -0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.103464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721237 2.571823 2 9 0 -3.563306 -1.081515 1.750253 3 9 0 -7.003142 -1.086617 -1.416470 4 8 0 -0.861108 0.263025 -1.266412 5 7 0 -2.108801 2.032588 0.713280 6 7 0 1.543383 -1.030778 0.240098 7 7 0 -1.804686 2.730441 -0.400514 8 7 0 -3.487988 3.731857 0.714515 9 7 0 8.626452 0.976581 -1.667292 10 6 0 -1.548773 -0.219154 -0.143080 11 6 0 -0.888387 -1.573936 0.260457 12 6 0 -1.411882 0.799742 1.011150 13 6 0 -3.027571 -0.455751 -0.472383 14 6 0 -0.801916 -2.522854 -0.936003 15 6 0 0.473210 -1.397037 0.874662 16 6 0 -3.961895 -0.872444 0.475502 17 6 0 -3.506021 -0.265223 -1.770079 18 6 0 2.642919 -0.977238 1.065331 19 6 0 -5.298925 -1.091096 0.190659 20 6 0 -4.839353 -0.472333 -2.107393 21 6 0 -3.115122 2.640395 1.360363 22 6 0 2.394474 -1.319053 2.371415 23 6 0 -5.715839 -0.882089 -1.115293 24 6 0 3.936049 -0.568144 0.499409 25 6 0 -2.661462 3.737623 -0.355463 26 6 0 5.118843 -0.609034 1.251263 27 6 0 3.995115 -0.122741 -0.828462 28 6 0 6.325095 -0.212459 0.699465 29 6 0 5.196995 0.275458 -1.390859 30 6 0 6.371542 0.234034 -0.628607 31 6 0 7.614831 0.643463 -1.202025 32 1 0 -1.536539 -2.017187 1.023374 33 1 0 -0.351225 1.024856 1.150465 34 1 0 -1.821705 0.405570 1.941220 35 1 0 -0.139620 -2.106751 -1.696436 36 1 0 -1.790434 -2.680081 -1.375174 37 1 0 -0.406712 -3.491398 -0.618879 38 1 0 -1.041926 1.220501 -1.327627 39 1 0 -2.795737 0.047140 -2.527374 40 1 0 -5.987950 -1.412748 0.962328 41 1 0 -5.199571 -0.321576 -3.118701 42 1 0 -3.531547 2.262164 2.283751 43 1 0 3.077078 -1.351380 3.208471 44 1 0 -2.680777 4.500109 -1.121922 45 1 0 5.103972 -0.961137 2.277617 46 1 0 3.079669 -0.093612 -1.408909 47 1 0 7.235627 -0.248659 1.288013 48 1 0 5.233732 0.620530 -2.418752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608796 4.267310 6.290360 0.000000 5 N 5.067097 3.590060 6.182221 2.933816 0.000000 6 N 2.560281 5.325544 8.705770 3.118505 4.790256 7 N 5.927945 4.716943 6.528863 2.779976 1.349082 8 N 7.147246 4.924122 6.333649 4.780938 2.188533 9 N 9.349039 12.825973 15.767178 9.522797 11.046625 10 C 3.857074 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665041 2.951953 6.380744 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905472 14 C 3.915705 4.113235 6.383481 2.806028 5.017981 15 C 1.748712 4.142424 7.825694 3.020002 4.295946 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244776 9.960813 4.387880 5.635763 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656903 21 C 5.947516 3.769017 6.059548 4.199097 1.341949 22 C 1.711967 5.994782 10.134953 5.131819 5.853407 23 C 7.483951 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620268 11.117792 5.178965 6.584052 25 C 7.067907 5.335864 6.576414 4.017951 2.086813 26 C 4.704571 8.709303 12.421249 6.546678 7.714041 27 C 4.969550 8.043553 11.056060 4.891167 6.654337 28 C 6.078417 9.981978 13.523433 7.465405 8.727601 29 C 6.287439 9.404830 12.275962 6.059394 7.803176 30 C 6.763993 10.300041 13.462802 7.260776 8.772210 31 C 8.189153 11.689407 14.721559 8.484717 10.007351 32 H 2.771180 2.347684 6.058263 3.301317 4.101746 33 H 3.279876 3.887674 7.436093 2.584891 2.072613 34 H 3.390616 2.298057 6.352007 3.351413 2.058505 35 H 4.375482 4.965118 6.944565 2.514220 5.178661 36 H 4.786864 3.932783 5.450978 3.088260 5.164518 37 H 3.825546 4.624328 7.066259 3.836856 5.931793 38 H 5.200367 4.596736 6.392714 0.976322 2.441927 39 H 6.453550 4.490114 4.496863 2.319357 3.862088 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595332 4.753419 5.457017 42 H 5.849633 3.386121 6.079305 4.871495 2.131499 43 H 2.447902 6.803964 11.093737 6.175774 6.676117 44 H 8.004245 6.338988 7.069732 4.613562 3.127905 45 H 4.436945 8.684142 12.658761 7.045629 7.964523 46 H 4.894650 7.421952 10.131594 3.959447 5.995384 47 H 6.780631 10.840862 14.517540 8.505530 9.636013 48 H 7.110598 9.882583 12.395968 6.213113 8.106560 6 7 8 9 10 6 N 0.000000 7 N 5.076093 0.000000 8 N 6.944240 2.253803 0.000000 9 N 7.605097 10.653140 12.650067 0.000000 10 C 3.219780 2.971848 4.484029 10.358002 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560747 2.423776 3.604928 10.391028 1.545683 13 C 4.661749 3.413566 4.376846 11.802357 1.533383 14 C 3.018266 5.374887 7.004328 10.083400 2.548245 15 C 1.296953 4.883745 6.482461 8.864026 2.551787 16 C 5.512583 4.289724 4.634793 12.902594 2.575382 17 C 5.488476 3.707324 4.706398 12.196292 2.545599 18 C 1.375811 5.973004 7.738648 6.862019 4.427779 19 C 6.842752 5.211846 5.178300 14.200119 3.864622 20 C 6.823628 4.730794 5.240665 13.550681 3.840644 21 C 6.036072 2.196824 1.321908 12.239262 3.590377 22 C 2.313000 6.458709 7.928452 7.772943 4.804336 23 C 7.386169 5.372002 5.440591 14.472756 4.330026 24 C 2.450739 6.681808 8.582109 5.392648 5.533340 25 C 6.385378 1.323068 1.352047 11.694496 4.115734 26 C 3.739551 7.862297 9.654480 4.830679 6.822998 27 C 2.824419 6.477768 8.557776 4.833366 5.586925 28 C 4.872929 8.715730 10.576126 3.508789 7.918820 29 C 4.208937 7.485403 9.581661 3.511291 6.878006 30 C 5.066115 8.551888 10.547468 2.591305 7.948113 31 C 6.461059 9.681177 11.682632 1.162248 9.264831 32 H 3.327528 4.963802 6.079067 10.931089 2.143289 33 H 2.940057 2.725272 4.166196 9.409610 2.157530 34 H 4.034939 3.299853 3.917332 11.068487 2.192961 35 H 2.782154 5.277338 7.149378 9.292567 2.821639 36 H 4.055075 5.497629 6.954240 11.043913 2.762719 37 H 3.255051 6.380697 7.965401 10.132130 3.498323 38 H 3.769595 1.929057 4.057151 9.677417 1.932008 39 H 5.258209 3.564523 4.956430 11.492171 2.703829 40 H 7.575519 6.043430 5.725224 15.040098 4.727884 41 H 7.566500 5.313059 5.835528 13.962475 4.710960 42 H 6.385522 3.225927 2.150441 12.848361 3.997229 43 H 3.356522 7.315576 8.669441 7.745194 5.823514 44 H 7.091498 2.102306 2.148093 11.856057 4.950860 45 H 4.102941 8.278266 9.914094 5.632488 7.118238 46 H 2.440835 5.731410 7.891594 5.654987 4.800058 47 H 5.840504 9.667131 11.452918 3.488472 8.900257 48 H 4.838903 7.619996 9.775793 3.493138 7.203202 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483825 17 C 3.561996 3.640716 1.396149 3.620051 4.910187 18 C 3.670694 4.427415 5.898387 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852050 5.820567 20 C 4.736072 4.805315 2.440510 4.677359 6.162066 21 C 4.891699 2.531991 3.598992 6.106010 5.423365 22 C 3.911302 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183714 6.521458 24 C 4.933953 5.543767 7.031999 5.322557 3.580382 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164377 6.685258 8.328176 6.595622 4.727017 27 C 5.209635 5.785392 7.039588 5.365036 4.114399 28 C 7.353956 7.809130 9.428933 7.668570 5.973147 29 C 6.571071 7.051367 8.307932 6.635087 5.499452 30 C 7.534305 7.974366 9.425685 7.691127 6.301630 31 C 8.908446 9.295381 10.723868 8.996552 7.712264 32 H 1.094813 2.819713 2.626509 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573194 34 H 2.759437 1.090117 2.832219 4.230136 3.107020 35 H 2.161937 4.171017 3.544625 1.090888 2.736750 36 H 2.170837 4.236392 2.700589 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633022 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078944 2.872485 3.903502 6.380760 5.604762 43 H 4.946233 5.441167 7.184536 5.796172 3.496981 44 H 6.482102 4.455649 5.010261 7.272324 6.979277 45 H 6.352387 6.867385 8.598831 6.902596 4.858215 46 H 4.552319 5.179652 6.189233 4.603429 3.702329 47 H 8.295290 8.715229 10.415139 8.644091 6.871676 48 H 7.033789 7.480677 8.555458 6.964801 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631927 6.808523 0.000000 19 C 1.384410 2.782277 7.990676 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720220 4.288949 6.806566 4.478976 4.968640 22 C 6.648110 7.285490 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903840 7.786318 1.469629 9.254920 9.154905 25 C 4.861516 4.328648 7.237750 5.529103 5.053335 26 C 9.117620 9.145218 2.510049 10.482708 10.510230 27 C 8.097925 7.561348 2.478922 9.399760 8.933404 28 C 10.310572 10.136680 3.778514 11.668278 11.514812 29 C 9.417338 8.728037 3.758380 10.702009 10.089643 30 C 10.450994 9.955826 4.270742 11.773995 11.330046 31 C 11.795450 11.172365 5.699779 13.103944 12.536801 32 H 2.737326 3.840784 4.307101 3.963156 4.805920 33 H 4.134278 4.488498 3.602850 5.466096 5.744433 34 H 2.891723 4.130451 4.755230 4.170794 5.125249 35 H 4.566248 3.837878 4.079912 5.586690 4.992765 36 H 3.377543 2.988433 5.339509 4.157670 3.834867 37 H 4.549276 4.619436 4.296256 5.509133 5.565855 38 H 4.019690 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642464 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644273 4.777224 7.078298 4.330013 5.335727 43 H 7.566084 8.324836 2.218450 8.906871 9.576064 44 H 5.749552 4.879500 7.945259 6.311825 5.509609 45 H 9.243670 9.539398 2.743479 10.610963 10.878279 46 H 7.330839 6.597819 2.663345 8.588040 7.958783 47 H 11.244278 11.168492 4.655468 12.610666 12.545277 48 H 9.755267 8.808441 4.626447 10.985243 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029960 8.838848 0.000000 24 C 7.794547 2.538645 9.791055 0.000000 25 C 2.086570 7.652993 5.590018 7.924492 0.000000 26 C 8.852619 3.030026 11.093488 1.402127 9.055834 27 C 7.936078 3.772589 9.744819 1.401826 7.709484 28 C 9.883989 4.412454 12.195320 2.423649 9.872903 29 C 9.069368 4.954926 10.977513 2.423791 8.649507 30 C 9.987160 5.218168 12.148554 2.801346 9.692517 31 C 11.210952 6.623674 13.417957 4.230402 10.765346 32 H 4.929356 4.213960 4.829999 5.685374 6.023660 33 H 3.208294 3.810969 6.127738 4.619766 3.868348 34 H 2.646651 4.575539 5.115136 6.014871 4.133100 35 H 6.382243 4.856903 5.738618 4.878537 6.504967 36 H 6.127432 5.779513 4.325404 6.384900 6.556327 37 H 6.989403 4.637626 5.936476 5.353088 7.577072 38 H 3.679610 5.651644 5.129467 5.596208 3.147046 39 H 4.684173 7.266560 3.374083 7.406546 4.284261 40 H 4.983928 8.500549 2.161516 9.970627 6.271237 41 H 5.760227 9.423685 2.143443 9.829093 5.527619 42 H 1.081255 6.924631 5.119664 8.182878 3.146343 43 H 7.595597 1.080581 9.809717 2.947932 8.457565 44 H 3.131922 8.474916 6.178973 8.491071 1.081304 45 H 9.020304 2.734645 11.339594 2.163448 9.450577 46 H 7.315674 4.032622 8.835659 2.144818 6.982026 47 H 10.746621 5.075064 13.187782 3.407519 10.795547 48 H 9.384291 5.896530 11.128790 3.407726 8.735417 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133304 8.072623 7.511672 8.386583 33 H 5.709764 4.911599 6.804968 6.148388 6.999006 34 H 7.048169 6.464182 8.264035 7.770575 8.588524 35 H 6.211564 4.667516 7.149911 5.852158 7.001055 36 H 7.676296 6.349130 8.732416 7.586805 8.698694 37 H 6.506706 5.546878 7.603072 6.796079 7.734576 38 H 6.924807 5.236912 7.774026 6.310407 7.511408 39 H 8.794842 7.002201 9.678298 8.076357 9.363719 40 H 11.139583 10.224120 12.374202 11.553810 12.569805 41 H 11.209322 9.477709 12.141179 10.556063 11.849048 42 H 9.172734 8.486712 10.285286 9.676632 10.519805 43 H 2.924132 4.318469 4.259327 5.319256 5.300019 44 H 9.621300 8.125539 10.326251 8.943114 10.019343 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314909 3.267284 0.000000 34 H 9.949110 2.606437 1.780764 0.000000 35 H 8.242550 3.058884 4.237521 4.730086 0.000000 36 H 9.976719 2.501384 4.709217 4.529977 1.776824 37 H 9.043355 2.479274 4.850794 4.872645 1.774743 38 H 8.676877 4.031684 2.579977 3.457966 3.467101 39 H 10.511520 4.295910 4.523059 4.587542 3.519185 40 H 13.926524 4.492676 6.144101 4.649957 6.461705 41 H 12.992838 5.783570 6.598872 6.127113 5.550927 42 H 11.790358 4.886865 3.595791 2.547121 6.814285 43 H 6.634988 5.148145 4.651359 5.356386 5.914037 44 H 10.994529 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913866 7.067253 6.678382 46 H 4.599323 5.561071 4.424070 5.957853 3.807785 47 H 2.672071 8.952576 7.694224 9.104393 8.170295 48 H 2.674057 8.040047 6.640372 8.296672 6.068997 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126649 4.676649 2.427349 0.000000 40 H 4.968822 6.162079 6.053185 4.949699 0.000000 41 H 4.497182 6.266449 4.782464 2.502806 4.297323 42 H 6.391009 7.161936 4.508361 5.347399 4.613573 43 H 6.816737 5.600452 6.645069 8.327408 9.339360 44 H 7.239612 8.323978 3.672053 4.670915 7.088256 45 H 7.989398 6.720085 7.451804 9.301073 11.178760 46 H 5.514423 4.931931 4.326783 5.982572 9.464914 47 H 9.719782 8.518036 8.804425 10.736524 13.278711 48 H 7.830836 7.208475 6.398000 8.050649 11.895044 41 42 43 44 45 41 H 0.000000 42 H 6.216470 0.000000 43 H 10.468835 7.588591 0.000000 44 H 5.794834 4.163030 9.281439 0.000000 45 H 11.648703 9.217477 2.264306 10.098732 0.000000 46 H 8.457019 7.930548 4.785622 7.373423 4.294283 47 H 13.193127 11.100800 4.711442 11.255828 2.455788 48 H 10.499110 10.081597 6.340759 8.909116 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757877 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6977755080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3541. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3504 3269. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000001386 -0.000000950 2 9 0.000000152 -0.000001157 -0.000000346 3 9 -0.000000024 0.000000363 -0.000000116 4 8 -0.000000126 0.000000626 0.000000222 5 7 -0.000000053 -0.000000551 0.000001258 6 7 0.000000095 -0.000000065 -0.000000589 7 7 -0.000000224 0.000000110 0.000001619 8 7 -0.000000170 -0.000000549 0.000002230 9 7 -0.000000187 0.000001387 0.000000087 10 6 0.000000048 -0.000000029 0.000000050 11 6 0.000000115 -0.000000191 -0.000000741 12 6 0.000000001 -0.000000618 0.000000558 13 6 0.000000010 0.000000089 -0.000000058 14 6 0.000000093 0.000000446 -0.000001285 15 6 0.000000124 -0.000000426 -0.000000710 16 6 0.000000067 -0.000000513 -0.000000103 17 6 -0.000000109 0.000000755 0.000000092 18 6 0.000000085 -0.000000430 -0.000000650 19 6 0.000000066 -0.000000410 -0.000000219 20 6 -0.000000110 0.000000853 0.000000093 21 6 -0.000000055 -0.000000919 0.000001684 22 6 0.000000243 -0.000001145 -0.000000808 23 6 -0.000000021 0.000000284 -0.000000141 24 6 0.000000059 -0.000000062 -0.000000478 25 6 -0.000000237 0.000000022 0.000002286 26 6 0.000000062 -0.000000410 -0.000000589 27 6 -0.000000085 0.000000655 -0.000000209 28 6 0.000000028 -0.000000076 -0.000000309 29 6 -0.000000207 0.000001055 -0.000000162 30 6 -0.000000112 0.000000685 -0.000000171 31 6 0.000000100 0.000001149 -0.000000148 32 1 0.000000170 -0.000000660 -0.000000952 33 1 0.000000001 -0.000000649 0.000000635 34 1 0.000000080 -0.000001176 0.000000376 35 1 0.000000013 0.000000907 -0.000001079 36 1 0.000000060 0.000000637 -0.000001301 37 1 0.000000156 0.000000303 -0.000001817 38 1 -0.000000143 0.000000658 0.000000783 39 1 -0.000000146 0.000001197 0.000000247 40 1 0.000000128 -0.000000873 -0.000000357 41 1 -0.000000167 0.000001385 0.000000190 42 1 -0.000000013 -0.000001454 0.000001517 43 1 0.000000258 -0.000001573 -0.000000871 44 1 -0.000000328 0.000000438 0.000002656 45 1 0.000000192 -0.000000963 -0.000000787 46 1 -0.000000076 0.000000943 -0.000000181 47 1 0.000000120 -0.000000294 -0.000000514 48 1 -0.000000168 0.000001629 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000026 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= -3.37D-11 DEPred=-5.10D-12 R= 6.59D+00 Trust test= 6.59D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.16541726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 0.00000 0.00000 0.00001 0.00001 3.10188 D9 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99422 D11 1.08934 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0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000036 0.000004 NO Predicted change in Energy=-8.228707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721276 2.571816 2 9 0 -3.563300 -1.081500 1.750263 3 9 0 -7.003156 -1.086601 -1.416438 4 8 0 -0.861111 0.262995 -1.266431 5 7 0 -2.108775 2.032586 0.713254 6 7 0 1.543376 -1.030787 0.240099 7 7 0 -1.804663 2.730425 -0.400550 8 7 0 -3.487937 3.731877 0.714488 9 7 0 8.626430 0.976653 -1.667264 10 6 0 -1.548771 -0.219169 -0.143089 11 6 0 -0.888393 -1.573951 0.260456 12 6 0 -1.411867 0.799737 1.011131 13 6 0 -3.027573 -0.455758 -0.472381 14 6 0 -0.801927 -2.522877 -0.935998 15 6 0 0.473205 -1.397056 0.874661 16 6 0 -3.961895 -0.872436 0.475513 17 6 0 -3.506030 -0.265237 -1.770076 18 6 0 2.642913 -0.977253 1.065331 19 6 0 -5.298928 -1.091080 0.190680 20 6 0 -4.839366 -0.472340 -2.107381 21 6 0 -3.115079 2.640415 1.360343 22 6 0 2.394471 -1.319084 2.371411 23 6 0 -5.715848 -0.882081 -1.115272 24 6 0 3.936040 -0.568145 0.499414 25 6 0 -2.661423 3.737619 -0.355499 26 6 0 5.118841 -0.609070 1.251255 27 6 0 3.995096 -0.122690 -0.828441 28 6 0 6.325089 -0.212477 0.699464 29 6 0 5.196973 0.275528 -1.390832 30 6 0 6.371527 0.234070 -0.628590 31 6 0 7.614812 0.643518 -1.202002 32 1 0 -1.536547 -2.017194 1.023376 33 1 0 -0.351208 1.024842 1.150440 34 1 0 -1.821691 0.405576 1.941205 35 1 0 -0.139626 -2.106784 -1.696432 36 1 0 -1.790445 -2.680100 -1.375169 37 1 0 -0.406731 -3.491422 -0.618867 38 1 0 -1.041920 1.220473 -1.327651 39 1 0 -2.795747 0.047113 -2.527378 40 1 0 -5.987951 -1.412720 0.962355 41 1 0 -5.199589 -0.321589 -3.118687 42 1 0 -3.531499 2.262200 2.283740 43 1 0 3.077076 -1.351416 3.208466 44 1 0 -2.680736 4.500098 -1.121967 45 1 0 5.103976 -0.961217 2.277594 46 1 0 3.079646 -0.093535 -1.408879 47 1 0 7.235627 -0.248705 1.288002 48 1 0 5.233703 0.620642 -2.418711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429947 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608811 4.267310 6.290360 0.000000 5 N 5.067117 3.590064 6.182223 2.933815 0.000000 6 N 2.560281 5.325534 8.705770 3.118503 4.790234 7 N 5.927967 4.716945 6.528862 2.779973 1.349082 8 N 7.147265 4.924135 6.333668 4.780941 2.188533 9 N 9.349038 12.825951 15.767177 9.522784 11.046561 10 C 3.857084 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101155 6.359230 2.388828 3.834250 12 C 3.665060 2.951954 6.380743 2.403896 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905474 14 C 3.915696 4.113241 6.383490 2.806025 5.017981 15 C 1.748711 4.142418 7.825694 3.020007 4.295943 16 C 5.219830 1.351878 3.588121 3.733421 3.453944 17 C 6.246786 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244764 9.960812 4.387883 5.635746 19 C 6.524275 2.333409 2.342486 4.863220 4.495269 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947534 3.769030 6.059563 4.199100 1.341949 22 C 1.711967 5.994773 10.134951 5.131830 5.853410 23 C 7.483950 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620253 11.117791 5.178963 6.584020 25 C 7.067928 5.335872 6.576423 4.017951 2.086814 26 C 4.704571 8.709292 12.421249 6.546683 7.714028 27 C 4.969549 8.043531 11.056058 4.891149 6.654269 28 C 6.078417 9.981965 13.523433 7.465406 8.727575 29 C 6.287438 9.404807 12.275960 6.059374 7.803102 30 C 6.763992 10.300022 13.462801 7.260766 8.772157 31 C 8.189152 11.689386 14.721558 8.484705 10.007291 32 H 2.771177 2.347683 6.058260 3.301317 4.101749 33 H 3.279898 3.887673 7.436092 2.584894 2.072613 34 H 3.390633 2.298054 6.352003 3.351413 2.058506 35 H 4.375473 4.965124 6.944581 2.514218 5.178660 36 H 4.786857 3.932793 5.450990 3.088251 5.164519 37 H 3.825529 4.624330 7.066265 3.836854 5.931793 38 H 5.200384 4.596737 6.392714 0.976322 2.441926 39 H 6.453556 4.490113 4.496863 2.319356 3.862089 40 H 6.927117 2.570883 2.606847 5.836095 5.194246 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849649 3.386139 6.079325 4.871499 2.131499 43 H 2.447903 6.803955 11.093734 6.175787 6.676122 44 H 8.004266 6.338995 7.069741 4.613561 3.127905 45 H 4.436944 8.684136 12.658761 7.045642 7.964535 46 H 4.894649 7.421926 10.131590 3.959415 5.995294 47 H 6.780631 10.840851 14.517541 8.505535 9.635999 48 H 7.110597 9.882555 12.395965 6.213085 8.106466 6 7 8 9 10 6 N 0.000000 7 N 5.076072 0.000000 8 N 6.944215 2.253803 0.000000 9 N 7.605097 10.653074 12.649976 0.000000 10 C 3.219772 2.971846 4.484035 10.357984 0.000000 11 C 2.491774 4.450183 5.925841 10.037606 1.560251 12 C 3.560726 2.423776 3.604929 10.390982 1.545683 13 C 4.661745 3.413566 4.376858 11.802345 1.533383 14 C 3.018275 5.374883 7.004335 10.083421 2.548245 15 C 1.296953 4.883743 6.482458 8.864026 2.551788 16 C 5.512577 4.289725 4.634808 12.902580 2.575382 17 C 5.488476 3.707323 4.706412 12.196289 2.545599 18 C 1.375811 5.972991 7.738625 6.862019 4.427775 19 C 6.842748 5.211846 5.178318 14.200109 3.864623 20 C 6.823629 4.730792 5.240682 13.550681 3.840645 21 C 6.036048 2.196824 1.321908 12.239181 3.590383 22 C 2.313000 6.458716 7.928450 7.772942 4.804340 23 C 7.386168 5.372001 5.440609 14.472752 4.330026 24 C 2.450739 6.681779 8.582067 5.392648 5.533331 25 C 6.385356 1.323068 1.352047 11.694413 4.115736 26 C 3.739550 7.862289 9.654458 4.830679 6.822996 27 C 2.824421 6.477697 8.557693 4.833366 5.586903 28 C 4.872928 8.715708 10.576088 3.508789 7.918814 29 C 4.208939 7.485325 9.581565 3.511291 6.877983 30 C 5.066115 8.551834 10.547395 2.591305 7.948098 31 C 6.461059 9.681116 11.682548 1.162248 9.264814 32 H 3.327529 4.963803 6.079075 10.931092 2.143289 33 H 2.940030 2.725274 4.166193 9.409557 2.157531 34 H 4.034920 3.299853 3.917332 11.068442 2.192960 35 H 2.782161 5.277333 7.149383 9.292588 2.821640 36 H 4.055081 5.497623 6.954250 11.043933 2.762717 37 H 3.255067 6.380694 7.965408 10.132168 3.498323 38 H 3.769585 1.929053 4.057152 9.677386 1.932008 39 H 5.258211 3.564520 4.956441 11.492170 2.703829 40 H 7.575514 6.043431 5.725242 15.040085 4.727884 41 H 7.566504 5.313057 5.835544 13.962481 4.710960 42 H 6.385499 3.225927 2.150441 12.848280 3.997237 43 H 3.356522 7.315586 8.669440 7.745191 5.823519 44 H 7.091476 2.102305 2.148093 11.855969 4.950861 45 H 4.102938 8.278284 9.914101 5.632489 7.118244 46 H 2.440839 5.731313 7.891489 5.654987 4.800026 47 H 5.840503 9.667123 11.452893 3.488472 8.900255 48 H 4.838905 7.619893 9.775670 3.493138 7.203173 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897934 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834282 4.483822 17 C 3.561997 3.640715 1.396149 3.620055 4.910189 18 C 3.670694 4.427400 5.898384 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852058 5.820564 20 C 4.736073 4.805315 2.440510 4.677366 6.162068 21 C 4.891704 2.531991 3.599004 6.106017 5.423361 22 C 3.911302 4.563767 6.183126 4.754475 2.436720 23 C 5.067114 5.086685 2.796763 5.183722 6.521458 24 C 4.933953 5.543741 7.031993 5.322567 3.580381 25 C 5.633455 3.472783 4.210955 6.556564 6.140365 26 C 6.164376 6.685248 8.328174 6.595622 4.727016 27 C 5.209637 5.785339 7.039574 5.365063 4.114400 28 C 7.353955 7.809110 9.428929 7.668575 5.973146 29 C 6.571073 7.051311 8.307918 6.635115 5.499453 30 C 7.534306 7.974326 9.425675 7.691144 6.301630 31 C 8.908447 9.295337 10.723857 8.996572 7.712264 32 H 1.094813 2.819716 2.626506 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573189 34 H 2.759436 1.090117 2.832216 4.230136 3.107016 35 H 2.161937 4.171014 3.544633 1.090888 2.736749 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771427 3.741289 39 H 3.746715 3.873321 2.128294 3.621141 4.934120 40 H 5.150161 5.083099 3.426089 5.633032 6.461770 41 H 5.619024 5.714859 3.426162 5.380449 7.020259 42 H 5.078951 2.872485 3.903517 6.380772 5.604759 43 H 4.946233 5.441171 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010267 7.272324 6.979276 45 H 6.352383 6.867394 8.598834 6.902583 4.858212 46 H 4.552323 5.179582 6.189213 4.603469 3.702331 47 H 8.295289 8.715218 10.415138 8.644091 6.871675 48 H 7.033792 7.480608 8.555438 6.964839 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631920 6.808525 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720234 4.288961 6.806543 4.478991 4.968654 22 C 6.648106 7.285494 1.372740 7.999748 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903831 7.786318 1.469629 9.254913 9.154906 25 C 4.861524 4.328655 7.237732 5.529112 5.053344 26 C 9.117615 9.145221 2.510049 10.482703 10.510234 27 C 8.097909 7.561342 2.478922 9.399749 8.933402 28 C 10.310565 10.136682 3.778513 11.668272 11.514815 29 C 9.417321 8.728031 3.758380 10.701997 10.089641 30 C 10.450981 9.955824 4.270742 11.773986 11.330046 31 C 11.795436 11.172362 5.699779 13.103933 12.536802 32 H 2.737324 3.840781 4.307101 3.963153 4.805916 33 H 4.134278 4.488499 3.602831 5.466095 5.744433 34 H 2.891719 4.130448 4.755214 4.170790 5.125246 35 H 4.566257 3.837889 4.079914 5.586702 4.992779 36 H 3.377554 2.988435 5.339512 4.157682 3.834874 37 H 4.549280 4.619438 4.296265 5.509138 5.565859 38 H 4.019692 2.911170 4.912674 5.076487 4.230152 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642457 1.083369 3.409815 41 H 3.841041 2.165656 8.912953 3.399102 1.084079 42 H 3.644292 4.777239 7.078273 4.330033 5.335744 43 H 7.566080 8.324840 2.218450 8.906865 9.576067 44 H 5.749559 4.879506 7.945243 6.311834 5.509616 45 H 9.243668 9.539404 2.743478 10.610961 10.878284 46 H 7.330820 6.597808 2.663345 8.588026 7.958778 47 H 11.244273 11.168496 4.655468 12.610661 12.545281 48 H 9.755247 8.808431 4.626447 10.985228 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859667 0.000000 23 C 5.029975 8.838847 0.000000 24 C 7.794507 2.538645 9.791053 0.000000 25 C 2.086570 7.652997 5.590027 7.924456 0.000000 26 C 8.852598 3.030026 11.093488 1.402127 9.055820 27 C 7.936002 3.772587 9.744814 1.401826 7.709404 28 C 9.883953 4.412454 12.195319 2.423649 9.872872 29 C 9.069282 4.954925 10.977507 2.423791 8.649415 30 C 9.987094 5.218167 12.148551 2.801346 9.692452 31 C 11.210877 6.623673 13.417954 4.230402 10.765270 32 H 4.929365 4.213960 4.829996 5.685375 6.023664 33 H 3.208290 3.810972 6.127738 4.619733 3.868347 34 H 2.646651 4.575538 5.115132 6.014845 4.133100 35 H 6.382248 4.856899 5.738632 4.878545 6.504968 36 H 6.127443 5.779511 4.325414 6.384908 6.556329 37 H 6.989410 4.637623 5.936481 5.353107 7.577073 38 H 3.679611 5.651654 5.129468 5.596196 3.147045 39 H 4.684182 7.266567 3.374083 7.406549 4.284266 40 H 4.983944 8.500542 2.161516 9.970618 6.271246 41 H 5.760240 9.423689 2.143443 9.829097 5.527627 42 H 1.081255 6.924623 5.119684 8.182836 3.146343 43 H 7.595595 1.080581 9.809715 2.947931 8.457571 44 H 3.131922 8.474921 6.178981 8.491035 1.081304 45 H 9.020309 2.734646 11.339595 2.163448 9.450591 46 H 7.315579 4.032620 8.835651 2.144818 6.981921 47 H 10.746598 5.075064 13.187782 3.407519 10.795530 48 H 9.384184 5.896528 11.128783 3.407726 8.735297 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133307 8.072623 7.511675 8.386585 33 H 5.709752 4.911533 6.804945 6.148321 6.998959 34 H 7.048157 6.464133 8.264015 7.770523 8.588485 35 H 6.211561 4.667545 7.149914 5.852187 7.001071 36 H 7.676295 6.349153 8.732420 7.586830 8.698709 37 H 6.506708 5.546924 7.603083 6.796127 7.734608 38 H 6.924808 5.236873 7.774019 6.310365 7.511383 39 H 8.794848 7.002198 9.678303 8.076354 9.363720 40 H 11.139576 10.224107 12.374193 11.553796 12.569794 41 H 11.209328 9.477712 12.141185 10.556066 11.849053 42 H 9.172710 8.486637 10.285246 9.676548 10.519739 43 H 2.924133 4.318466 4.259327 5.319253 5.300016 44 H 9.621288 8.125457 10.326221 8.943018 10.019275 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314858 3.267286 0.000000 34 H 9.949068 2.606440 1.780764 0.000000 35 H 8.242568 3.058884 4.237514 4.730084 0.000000 36 H 9.976737 2.501385 4.709214 4.529979 1.776824 37 H 9.043391 2.479273 4.850790 4.872645 1.774744 38 H 8.676847 4.031684 2.579979 3.457965 3.467099 39 H 10.511520 4.295906 4.523060 4.587539 3.519194 40 H 13.926512 4.492674 6.144100 4.649954 6.461716 41 H 12.992843 5.783567 6.598873 6.127109 5.550941 42 H 11.790283 4.886877 3.595786 2.547122 6.814293 43 H 6.634985 5.148145 4.651365 5.356388 5.914032 44 H 10.994449 6.956059 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913877 7.067259 6.678366 46 H 4.599323 5.561076 4.423984 5.957791 3.807831 47 H 2.672071 8.952576 7.694212 9.104381 8.170292 48 H 2.674057 8.040052 6.640290 8.296608 6.069037 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972029 4.807057 0.000000 39 H 3.126645 4.676649 2.427350 0.000000 40 H 4.968836 6.162085 6.053186 4.949699 0.000000 41 H 4.497187 6.266453 4.782465 2.502807 4.297323 42 H 6.391026 7.161946 4.508363 5.347410 4.613595 43 H 6.816735 5.600447 6.645081 8.327415 9.339352 44 H 7.239611 8.323977 3.672051 4.670919 7.088264 45 H 7.989386 6.720068 7.451820 9.301082 11.178755 46 H 5.514457 4.931996 4.326722 5.982564 9.464899 47 H 9.719780 8.518039 8.804426 10.736531 13.278705 48 H 7.830871 7.208537 6.397942 8.050641 11.895029 41 42 43 44 45 41 H 0.000000 42 H 6.216487 0.000000 43 H 10.468839 7.588584 0.000000 44 H 5.794841 4.163030 9.281447 0.000000 45 H 11.648709 9.217478 2.264310 10.098748 0.000000 46 H 8.457020 7.930457 4.785618 7.373315 4.294283 47 H 13.193135 11.100772 4.711443 11.255813 2.455789 48 H 10.499112 10.081495 6.340755 8.908988 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757870 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982591597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2404 723. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000294 -0.000001304 -0.000000796 2 9 0.000000169 -0.000001179 -0.000000269 3 9 -0.000000062 0.000000357 -0.000000163 4 8 -0.000000025 0.000000653 0.000000341 5 7 -0.000000036 -0.000000384 0.000001297 6 7 -0.000000034 -0.000000056 -0.000000559 7 7 -0.000000231 0.000000076 0.000001713 8 7 -0.000000211 -0.000000698 0.000002381 9 7 -0.000000207 0.000001366 0.000000100 10 6 -0.000000117 0.000000026 -0.000000053 11 6 0.000000144 -0.000000303 -0.000000818 12 6 0.000000039 -0.000000714 0.000000597 13 6 -0.000000032 0.000000030 0.000000128 14 6 0.000000030 0.000000531 -0.000001216 15 6 0.000000142 -0.000000414 -0.000000884 16 6 0.000000187 -0.000000408 -0.000000419 17 6 -0.000000077 0.000000751 0.000000148 18 6 0.000000252 -0.000000397 -0.000000567 19 6 -0.000000018 -0.000000433 -0.000000295 20 6 -0.000000023 0.000000885 0.000000025 21 6 -0.000000188 -0.000000889 0.000001588 22 6 0.000000124 -0.000001191 -0.000000877 23 6 -0.000000020 0.000000224 0.000000111 24 6 0.000000015 -0.000000056 -0.000000511 25 6 -0.000000120 0.000000023 0.000002151 26 6 0.000000057 -0.000000364 -0.000000598 27 6 -0.000000002 0.000000631 -0.000000198 28 6 0.000000068 0.000000018 -0.000000548 29 6 -0.000000097 0.000001040 -0.000000111 30 6 -0.000000115 0.000000663 -0.000000114 31 6 -0.000000031 0.000001103 -0.000000098 32 1 0.000000169 -0.000000655 -0.000000935 33 1 0.000000030 -0.000000675 0.000000606 34 1 0.000000104 -0.000001120 0.000000385 35 1 0.000000018 0.000000889 -0.000001094 36 1 0.000000078 0.000000624 -0.000001305 37 1 0.000000177 0.000000280 -0.000001836 38 1 -0.000000190 0.000000641 0.000000749 39 1 -0.000000186 0.000001214 0.000000224 40 1 0.000000152 -0.000000867 -0.000000358 41 1 -0.000000172 0.000001390 0.000000174 42 1 0.000000035 -0.000001463 0.000001462 43 1 0.000000247 -0.000001603 -0.000000865 44 1 -0.000000354 0.000000477 0.000002666 45 1 0.000000200 -0.000000945 -0.000000751 46 1 -0.000000091 0.000000931 -0.000000195 47 1 0.000000080 -0.000000292 -0.000000501 48 1 -0.000000171 0.000001587 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000035 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= -1.41D-11 DEPred=-8.23D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.67062826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -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 0.000321 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.053072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721206 2.571829 2 9 0 -3.563312 -1.081521 1.750247 3 9 0 -7.003132 -1.086632 -1.416493 4 8 0 -0.861106 0.263047 -1.266399 5 7 0 -2.108820 2.032590 0.713298 6 7 0 1.543388 -1.030771 0.240098 7 7 0 -1.804705 2.730454 -0.400489 8 7 0 -3.488030 3.731842 0.714530 9 7 0 8.626469 0.976528 -1.667313 10 6 0 -1.548773 -0.219143 -0.143073 11 6 0 -0.888382 -1.573923 0.260459 12 6 0 -1.411893 0.799748 1.011164 13 6 0 -3.027568 -0.455746 -0.472384 14 6 0 -0.801908 -2.522837 -0.936004 15 6 0 0.473214 -1.397021 0.874665 16 6 0 -3.961895 -0.872447 0.475495 17 6 0 -3.506014 -0.265215 -1.770082 18 6 0 2.642924 -0.977226 1.065332 19 6 0 -5.298922 -1.091106 0.190645 20 6 0 -4.839343 -0.472332 -2.107403 21 6 0 -3.115156 2.640379 1.360375 22 6 0 2.394476 -1.319028 2.371418 23 6 0 -5.715831 -0.882098 -1.115309 24 6 0 3.936056 -0.568144 0.499407 25 6 0 -2.661493 3.737624 -0.355440 26 6 0 5.118848 -0.609021 1.251264 27 6 0 3.995126 -0.122766 -0.828473 28 6 0 6.325102 -0.212459 0.699462 29 6 0 5.197009 0.275419 -1.390875 30 6 0 6.371554 0.234008 -0.628619 31 6 0 7.614846 0.643422 -1.202041 32 1 0 -1.536532 -2.017180 1.023375 33 1 0 -0.351238 1.024869 1.150481 34 1 0 -1.821715 0.405569 1.941230 35 1 0 -0.139615 -2.106728 -1.696437 36 1 0 -1.790425 -2.680069 -1.375174 37 1 0 -0.406697 -3.491379 -0.618884 38 1 0 -1.041931 1.220522 -1.327610 39 1 0 -2.795727 0.047155 -2.527372 40 1 0 -5.987949 -1.412765 0.962309 41 1 0 -5.199556 -0.321573 -3.118712 42 1 0 -3.531585 2.262137 2.283756 43 1 0 3.077079 -1.351351 3.208475 44 1 0 -2.680811 4.500116 -1.121894 45 1 0 5.103974 -0.961103 2.277625 46 1 0 3.079682 -0.093647 -1.408923 47 1 0 7.235633 -0.248650 1.288013 48 1 0 5.233750 0.620471 -2.418774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608786 4.267309 6.290361 0.000000 5 N 5.067083 3.590055 6.182220 2.933816 0.000000 6 N 2.560281 5.325552 8.705769 3.118508 4.790274 7 N 5.927931 4.716939 6.528863 2.779978 1.349082 8 N 7.147233 4.924108 6.333632 4.780936 2.188533 9 N 9.349040 12.825990 15.767180 9.522808 11.046674 10 C 3.857067 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101157 6.359228 2.388828 3.834250 12 C 3.665028 2.951952 6.380745 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905470 14 C 3.915712 4.113233 6.383474 2.806031 5.017981 15 C 1.748712 4.142429 7.825694 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453937 17 C 6.246778 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244786 9.960814 4.387878 5.635778 19 C 6.524281 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132123 4.656903 21 C 5.947504 3.769003 6.059535 4.199094 1.341949 22 C 1.711967 5.994789 10.134955 5.131812 5.853408 23 C 7.483952 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620280 11.117793 5.178968 6.584079 25 C 7.067893 5.335856 6.576405 4.017951 2.086813 26 C 4.704571 8.709313 12.421250 6.546678 7.714059 27 C 4.969550 8.043568 11.056061 4.891178 6.654381 28 C 6.078418 9.981991 13.523434 7.465407 8.727628 29 C 6.287439 9.404847 12.275963 6.059406 7.803226 30 C 6.763994 10.300057 13.462803 7.260784 8.772251 31 C 8.189154 11.689424 14.721560 8.484727 10.007397 32 H 2.771181 2.347687 6.058266 3.301318 4.101743 33 H 3.279861 3.887675 7.436093 2.584888 2.072613 34 H 3.390603 2.298058 6.352012 3.351413 2.058505 35 H 4.375489 4.965116 6.944553 2.514222 5.178662 36 H 4.786870 3.932777 5.450969 3.088267 5.164518 37 H 3.825558 4.624329 7.066254 3.836858 5.931793 38 H 5.200355 4.596734 6.392713 0.976322 2.441928 39 H 6.453544 4.490114 4.496863 2.319358 3.862090 40 H 6.927126 2.570882 2.606848 5.836095 5.194239 41 H 8.345636 5.192454 2.595331 4.753419 5.457017 42 H 5.849622 3.386102 6.079288 4.871490 2.131499 43 H 2.447901 6.803972 11.093740 6.175766 6.676116 44 H 8.004231 6.338980 7.069724 4.613563 3.127905 45 H 4.436945 8.684150 12.658763 7.045625 7.964529 46 H 4.894650 7.421968 10.131595 3.959464 5.995437 47 H 6.780632 10.840874 14.517541 8.505530 9.636035 48 H 7.110598 9.882601 12.395968 6.213130 8.106620 6 7 8 9 10 6 N 0.000000 7 N 5.076110 0.000000 8 N 6.944259 2.253803 0.000000 9 N 7.605097 10.653191 12.650139 0.000000 10 C 3.219786 2.971849 4.484025 10.358016 0.000000 11 C 2.491774 4.450187 5.925832 10.037604 1.560251 12 C 3.560762 2.423776 3.604928 10.391063 1.545683 13 C 4.661752 3.413566 4.376834 11.802366 1.533382 14 C 3.018260 5.374890 7.004322 10.083385 2.548246 15 C 1.296953 4.883746 6.482463 8.864026 2.551787 16 C 5.512588 4.289722 4.634777 12.902606 2.575381 17 C 5.488475 3.707327 4.706387 12.196296 2.545598 18 C 1.375811 5.973016 7.738667 6.862020 4.427783 19 C 6.842756 5.211844 5.178283 14.200128 3.864622 20 C 6.823626 4.730795 5.240652 13.550681 3.840644 21 C 6.036091 2.196824 1.321908 12.239324 3.590373 22 C 2.313000 6.458707 7.928457 7.772944 4.804334 23 C 7.386169 5.372002 5.440574 14.472760 4.330026 24 C 2.450739 6.681833 8.582144 5.392649 5.533347 25 C 6.385396 1.323068 1.352047 11.694561 4.115732 26 C 3.739551 7.862313 9.654508 4.830679 6.823002 27 C 2.824418 6.477814 8.557832 4.833367 5.586939 28 C 4.872929 8.715755 10.576166 3.508789 7.918827 29 C 4.208937 7.485456 9.581726 3.511292 6.878021 30 C 5.066115 8.551929 10.547525 2.591305 7.948125 31 C 6.461059 9.681225 11.682698 1.162248 9.264845 32 H 3.327527 4.963802 6.079060 10.931088 2.143289 33 H 2.940078 2.725269 4.166199 9.409650 2.157530 34 H 4.034953 3.299853 3.917331 11.068520 2.192962 35 H 2.782149 5.277341 7.149373 9.292553 2.821639 36 H 4.055071 5.497633 6.954230 11.043900 2.762721 37 H 3.255039 6.380700 7.965396 10.132102 3.498323 38 H 3.769603 1.929060 4.057149 9.677442 1.932008 39 H 5.258207 3.564527 4.956423 11.492172 2.703830 40 H 7.575523 6.043428 5.725205 15.040108 4.727883 41 H 7.566497 5.313062 5.835516 13.962471 4.710959 42 H 6.385541 3.225927 2.150441 12.848424 3.997222 43 H 3.356522 7.315571 8.669445 7.745196 5.823511 44 H 7.091515 2.102306 2.148093 11.856126 4.950859 45 H 4.102943 8.278268 9.914107 5.632488 7.118239 46 H 2.440834 5.731467 7.891657 5.654988 4.800076 47 H 5.840504 9.667151 11.452953 3.488472 8.900263 48 H 4.838902 7.620062 9.775871 3.493138 7.203221 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897939 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394661 3.834272 4.483827 17 C 3.561995 3.640716 1.396149 3.620046 4.910185 18 C 3.670694 4.427427 5.898389 4.273304 2.218158 19 C 4.437438 4.399725 2.449967 4.852044 5.820569 20 C 4.736071 4.805316 2.440510 4.677353 6.162064 21 C 4.891695 2.531991 3.598981 6.106003 5.423367 22 C 3.911302 4.563765 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183707 6.521458 24 C 4.933953 5.543787 7.032003 5.322549 3.580381 25 C 5.633453 3.472783 4.210943 6.556561 6.140368 26 C 6.164377 6.685272 8.328179 6.595619 4.727017 27 C 5.209634 5.785426 7.039596 5.365020 4.114398 28 C 7.353956 7.809149 9.428937 7.668563 5.973147 29 C 6.571069 7.051403 8.307942 6.635069 5.499451 30 C 7.534305 7.974396 9.425692 7.691114 6.301630 31 C 8.908446 9.295414 10.723877 8.996538 7.712264 32 H 1.094813 2.819711 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140379 2.573198 34 H 2.759438 1.090117 2.832222 4.230136 3.107023 35 H 2.161937 4.171018 3.544619 1.090888 2.736751 36 H 2.170837 4.236392 2.700586 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771432 3.741284 39 H 3.746714 3.873323 2.128295 3.621136 4.934113 40 H 5.150160 5.083099 3.426088 5.633017 6.461776 41 H 5.619021 5.714861 3.426162 5.380436 7.020254 42 H 5.078938 2.872484 3.903489 6.380750 5.604764 43 H 4.946233 5.441165 7.184536 5.796174 3.496981 44 H 6.482103 4.455649 5.010257 7.272324 6.979279 45 H 6.352388 6.867390 8.598832 6.902598 4.858216 46 H 4.552317 5.179693 6.189243 4.603407 3.702328 47 H 8.295290 8.715245 10.415142 8.644087 6.871676 48 H 7.033787 7.480720 8.555469 6.964779 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631932 6.808522 0.000000 19 C 1.384411 2.782277 7.990681 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720206 4.288940 6.806585 4.478960 4.968629 22 C 6.648114 7.285487 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903847 7.786318 1.469629 9.254925 9.154904 25 C 4.861508 4.328643 7.237765 5.529094 5.053329 26 C 9.117627 9.145216 2.510049 10.482713 10.510229 27 C 8.097935 7.561351 2.478921 9.399767 8.933404 28 C 10.310580 10.136680 3.778514 11.668285 11.514811 29 C 9.417349 8.728040 3.758380 10.702017 10.089643 30 C 10.451004 9.955828 4.270742 11.774003 11.330045 31 C 11.795462 11.172368 5.699779 13.103952 12.536802 32 H 2.737329 3.840786 4.307101 3.963159 4.805922 33 H 4.134279 4.488498 3.602866 5.466097 5.744432 34 H 2.891726 4.130454 4.755242 4.170798 5.125253 35 H 4.566241 3.837868 4.079911 5.586682 4.992753 36 H 3.377537 2.988430 5.339506 4.157661 3.834861 37 H 4.549275 4.619433 4.296248 5.509131 5.565850 38 H 4.019689 2.911168 4.912680 5.076485 4.230150 39 H 3.350049 1.084237 6.598167 3.866425 2.150024 40 H 2.152632 3.865596 8.642470 1.083369 3.409816 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644255 4.777213 7.078318 4.329993 5.335713 43 H 7.566089 8.324833 2.218450 8.906876 9.576063 44 H 5.749545 4.879496 7.945274 6.311817 5.509603 45 H 9.243674 9.539396 2.743479 10.610968 10.878277 46 H 7.330851 6.597823 2.663345 8.588047 7.958784 47 H 11.244285 11.168491 4.655468 12.610671 12.545275 48 H 9.755280 8.808445 4.626447 10.985251 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029947 8.838849 0.000000 24 C 7.794580 2.538646 9.791057 0.000000 25 C 2.086570 7.652993 5.590010 7.924522 0.000000 26 C 8.852646 3.030026 11.093490 1.402127 9.055856 27 C 7.936129 3.772589 9.744822 1.401826 7.709537 28 C 9.884026 4.412455 12.195322 2.423650 9.872936 29 C 9.069426 4.954927 10.977516 2.423792 8.649569 30 C 9.987211 5.218169 12.148557 2.801346 9.692569 31 C 11.211010 6.623676 13.417961 4.230403 10.765406 32 H 4.929349 4.213961 4.830002 5.685373 6.023657 33 H 3.208297 3.810969 6.127739 4.619792 3.868348 34 H 2.646650 4.575540 5.115140 6.014890 4.133099 35 H 6.382238 4.856906 5.738607 4.878531 6.504967 36 H 6.127422 5.779514 4.325395 6.384893 6.556325 37 H 6.989398 4.637628 5.936471 5.353072 7.577071 38 H 3.679608 5.651639 5.129466 5.596219 3.147046 39 H 4.684167 7.266555 3.374083 7.406544 4.284259 40 H 4.983912 8.500555 2.161516 9.970634 6.271226 41 H 5.760217 9.423682 2.143443 9.829089 5.527615 42 H 1.081255 6.924639 5.119647 8.182912 3.146343 43 H 7.595602 1.080581 9.809719 2.947933 8.457563 44 H 3.131922 8.474916 6.178965 8.491101 1.081304 45 H 9.020317 2.734645 11.339595 2.163449 9.450585 46 H 7.315732 4.032623 8.835662 2.144818 6.982088 47 H 10.746654 5.075064 13.187784 3.407519 10.795574 48 H 9.384360 5.896531 11.128794 3.407726 8.735494 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133302 8.072622 7.511670 8.386582 33 H 5.709781 4.911640 6.804992 6.148431 6.999042 34 H 7.048182 6.464213 8.264054 7.770608 8.588552 35 H 6.211562 4.667500 7.149906 5.852140 7.001043 36 H 7.676293 6.349117 8.732410 7.586790 8.698683 37 H 6.506696 5.546849 7.603057 6.796047 7.734552 38 H 6.924812 5.236937 7.774036 6.310435 7.511429 39 H 8.794838 7.002202 9.678295 8.076358 9.363719 40 H 11.139589 10.224128 12.374209 11.553818 12.569814 41 H 11.209317 9.477706 12.141174 10.556059 11.849044 42 H 9.172763 8.486761 10.285324 9.676689 10.519857 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621322 8.125594 10.326285 8.943179 10.019397 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314947 3.267283 0.000000 34 H 9.949141 2.606435 1.780764 0.000000 35 H 8.242537 3.058884 4.237526 4.730087 0.000000 36 H 9.976707 2.501384 4.709220 4.529976 1.776824 37 H 9.043329 2.479275 4.850797 4.872645 1.774743 38 H 8.676900 4.031684 2.579975 3.457966 3.467102 39 H 10.511521 4.295912 4.523058 4.587545 3.519175 40 H 13.926534 4.492678 6.144101 4.649960 6.461697 41 H 12.992834 5.783572 6.598871 6.127117 5.550914 42 H 11.790417 4.886854 3.595796 2.547120 6.814277 43 H 6.634990 5.148145 4.651357 5.356386 5.914041 44 H 10.994592 6.956055 4.761086 5.185180 7.101983 45 H 4.581163 6.839939 5.913871 7.067257 6.678387 46 H 4.599323 5.561069 4.424120 5.957889 3.807760 47 H 2.672071 8.952576 7.694243 9.104409 8.170293 48 H 2.674057 8.040044 6.640422 8.296711 6.068973 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972041 4.807060 0.000000 39 H 3.126650 4.676646 2.427349 0.000000 40 H 4.968812 6.162076 6.053183 4.949699 0.000000 41 H 4.497177 6.266443 4.782463 2.502806 4.297324 42 H 6.390994 7.161927 4.508359 5.347391 4.613551 43 H 6.816739 5.600455 6.645062 8.327402 9.339367 44 H 7.239612 8.323978 3.672054 4.670914 7.088246 45 H 7.989400 6.720086 7.451802 9.301068 11.178766 46 H 5.514405 4.931895 4.326817 5.982574 9.464922 47 H 9.719778 8.518026 8.804432 10.736520 13.278719 48 H 7.830817 7.208437 6.398036 8.050651 11.895053 41 42 43 44 45 41 H 0.000000 42 H 6.216458 0.000000 43 H 10.468832 7.588600 0.000000 44 H 5.794830 4.163030 9.281437 0.000000 45 H 11.648699 9.217493 2.264305 10.098738 0.000000 46 H 8.457016 7.930602 4.785623 7.373488 4.294283 47 H 13.193122 11.100835 4.711443 11.255856 2.455788 48 H 10.499107 10.081664 6.340761 8.909198 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757883 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6973813565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 -0.000001417 -0.000001112 2 9 0.000000137 -0.000001125 -0.000000489 3 9 0.000000003 0.000000361 -0.000000079 4 8 -0.000000153 0.000000601 0.000000119 5 7 -0.000000100 -0.000000758 0.000001257 6 7 0.000000215 0.000000023 -0.000000663 7 7 -0.000000103 0.000000118 0.000001589 8 7 -0.000000071 -0.000000404 0.000002098 9 7 -0.000000076 0.000001446 0.000000029 10 6 0.000000110 -0.000000073 0.000000107 11 6 0.000000004 -0.000000034 -0.000000632 12 6 -0.000000070 -0.000000496 0.000000532 13 6 -0.000000016 0.000000119 -0.000000178 14 6 0.000000163 0.000000325 -0.000001334 15 6 0.000000101 -0.000000614 -0.000000530 16 6 -0.000000069 -0.000000623 0.000000187 17 6 -0.000000099 0.000000747 0.000000084 18 6 -0.000000077 -0.000000527 -0.000000692 19 6 0.000000275 -0.000000384 -0.000000086 20 6 -0.000000215 0.000000834 0.000000135 21 6 0.000000103 -0.000001005 0.000001765 22 6 0.000000332 -0.000001121 -0.000000733 23 6 -0.000000027 0.000000339 -0.000000386 24 6 0.000000120 -0.000000044 -0.000000452 25 6 -0.000000520 0.000000103 0.000002369 26 6 0.000000196 -0.000000435 -0.000000561 27 6 -0.000000079 0.000000747 -0.000000358 28 6 0.000000036 -0.000000086 -0.000000287 29 6 -0.000000096 0.000001049 -0.000000096 30 6 0.000000010 0.000000740 -0.000000314 31 6 -0.000000291 0.000001015 0.000000053 32 1 0.000000175 -0.000000622 -0.000000994 33 1 -0.000000021 -0.000000623 0.000000659 34 1 0.000000066 -0.000001238 0.000000381 35 1 0.000000028 0.000000937 -0.000001086 36 1 0.000000058 0.000000659 -0.000001281 37 1 0.000000129 0.000000354 -0.000001795 38 1 -0.000000111 0.000000664 0.000000806 39 1 -0.000000116 0.000001198 0.000000261 40 1 0.000000095 -0.000000882 -0.000000372 41 1 -0.000000174 0.000001387 0.000000192 42 1 -0.000000046 -0.000001437 0.000001531 43 1 0.000000280 -0.000001527 -0.000000862 44 1 -0.000000278 0.000000390 0.000002644 45 1 0.000000163 -0.000000951 -0.000000798 46 1 -0.000000068 0.000000934 -0.000000164 47 1 0.000000083 -0.000000288 -0.000000531 48 1 -0.000000197 0.000001626 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000000733 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 0.000000053 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= 4.14D-11 DEPred=-2.05D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.42179082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42397 0.57603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 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-0.00257 -0.00000 -0.00000 0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 -0.00000 0.00000 0.01397 D103 0.00488 0.00000 0.00000 -0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 -0.00000 0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 -0.00000 0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 -0.00000 0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 -0.00000 0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 -0.00000 0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.568645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721251 2.571820 2 9 0 -3.563304 -1.081509 1.750256 3 9 0 -7.003147 -1.086612 -1.416459 4 8 0 -0.861109 0.263015 -1.266419 5 7 0 -2.108792 2.032587 0.713272 6 7 0 1.543380 -1.030781 0.240098 7 7 0 -1.804679 2.730436 -0.400526 8 7 0 -3.487971 3.731864 0.714507 9 7 0 8.626445 0.976606 -1.667282 10 6 0 -1.548772 -0.219159 -0.143083 11 6 0 -0.888389 -1.573941 0.260456 12 6 0 -1.411876 0.799741 1.011144 13 6 0 -3.027572 -0.455753 -0.472382 14 6 0 -0.801920 -2.522862 -0.936002 15 6 0 0.473208 -1.397044 0.874661 16 6 0 -3.961895 -0.872440 0.475506 17 6 0 -3.506024 -0.265228 -1.770078 18 6 0 2.642917 -0.977243 1.065331 19 6 0 -5.298926 -1.091090 0.190667 20 6 0 -4.839358 -0.472335 -2.107389 21 6 0 -3.115107 2.640401 1.360357 22 6 0 2.394472 -1.319064 2.371413 23 6 0 -5.715842 -0.882087 -1.115286 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661449 3.737621 -0.355475 26 6 0 5.118842 -0.609045 1.251261 27 6 0 3.995109 -0.122725 -0.828455 28 6 0 6.325093 -0.212463 0.699465 29 6 0 5.196988 0.275480 -1.390850 30 6 0 6.371537 0.234046 -0.628601 31 6 0 7.614825 0.643481 -1.202017 32 1 0 -1.536542 -2.017189 1.023374 33 1 0 -0.351219 1.024851 1.150456 34 1 0 -1.821700 0.405572 1.941215 35 1 0 -0.139622 -2.106762 -1.696435 36 1 0 -1.790438 -2.680087 -1.375173 37 1 0 -0.406718 -3.491406 -0.618875 38 1 0 -1.041925 1.220492 -1.327635 39 1 0 -2.795740 0.047131 -2.527376 40 1 0 -5.987950 -1.412738 0.962337 41 1 0 -5.199577 -0.321581 -3.118696 42 1 0 -3.531530 2.262176 2.283748 43 1 0 3.077077 -1.351394 3.208469 44 1 0 -2.680764 4.500105 -1.121937 45 1 0 5.103973 -0.961161 2.277610 46 1 0 3.079662 -0.093589 -1.408899 47 1 0 7.235627 -0.248672 1.288010 48 1 0 5.233723 0.620565 -2.418739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608801 4.267310 6.290360 0.000000 5 N 5.067103 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325540 8.705770 3.118505 4.790249 7 N 5.927953 4.716943 6.528863 2.779975 1.349082 8 N 7.147252 4.924125 6.333655 4.780939 2.188533 9 N 9.349039 12.825965 15.767178 9.522793 11.046603 10 C 3.857077 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905473 14 C 3.915702 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244772 9.960813 4.387881 5.635758 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947522 3.769021 6.059553 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131823 5.853408 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620263 11.117792 5.178965 6.584041 25 C 7.067914 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546680 7.714036 27 C 4.969550 8.043546 11.056060 4.891162 6.654314 28 C 6.078417 9.981973 13.523433 7.465405 8.727591 29 C 6.287439 9.404822 12.275962 6.059388 7.803152 30 C 6.763993 10.300034 13.462801 7.260773 8.772192 31 C 8.189153 11.689400 14.721559 8.484713 10.007330 32 H 2.771179 2.347684 6.058262 3.301317 4.101747 33 H 3.279884 3.887673 7.436093 2.584892 2.072613 34 H 3.390621 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965121 6.944571 2.514220 5.178661 36 H 4.786862 3.932787 5.450982 3.088257 5.164518 37 H 3.825540 4.624329 7.066261 3.836855 5.931793 38 H 5.200373 4.596736 6.392714 0.976322 2.441927 39 H 6.453552 4.490113 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849638 3.386126 6.079312 4.871496 2.131499 43 H 2.447902 6.803960 11.093736 6.175779 6.676119 44 H 8.004252 6.338990 7.069735 4.613562 3.127905 45 H 4.436945 8.684139 12.658761 7.045634 7.964525 46 H 4.894650 7.421943 10.131593 3.959437 5.995355 47 H 6.780631 10.840858 14.517540 8.505531 9.636007 48 H 7.110597 9.882574 12.395967 6.213104 8.106530 6 7 8 9 10 6 N 0.000000 7 N 5.076086 0.000000 8 N 6.944231 2.253803 0.000000 9 N 7.605097 10.653118 12.650037 0.000000 10 C 3.219777 2.971847 4.484031 10.357996 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560739 2.423776 3.604928 10.391012 1.545683 13 C 4.661747 3.413566 4.376849 11.802353 1.533383 14 C 3.018269 5.374886 7.004330 10.083407 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512581 4.289724 4.634797 12.902589 2.575382 17 C 5.488476 3.707324 4.706403 12.196292 2.545599 18 C 1.375811 5.973000 7.738640 6.862019 4.427778 19 C 6.842751 5.211845 5.178306 14.200116 3.864622 20 C 6.823628 4.730793 5.240671 13.550681 3.840644 21 C 6.036064 2.196824 1.321908 12.239234 3.590379 22 C 2.313000 6.458712 7.928452 7.772943 4.804338 23 C 7.386169 5.372002 5.440596 14.472755 4.330026 24 C 2.450739 6.681799 8.582095 5.392648 5.533337 25 C 6.385371 1.323068 1.352047 11.694469 4.115735 26 C 3.739551 7.862294 9.654472 4.830679 6.822997 27 C 2.824419 6.477746 8.557749 4.833366 5.586918 28 C 4.872929 8.715723 10.576113 3.508789 7.918818 29 C 4.208938 7.485378 9.581630 3.511291 6.877999 30 C 5.066115 8.551870 10.547443 2.591305 7.948108 31 C 6.461059 9.681157 11.682604 1.162248 9.264826 32 H 3.327528 4.963802 6.079070 10.931090 2.143289 33 H 2.940048 2.725272 4.166195 9.409592 2.157530 34 H 4.034932 3.299853 3.917332 11.068471 2.192961 35 H 2.782156 5.277336 7.149380 9.292574 2.821640 36 H 4.055077 5.497627 6.954243 11.043920 2.762719 37 H 3.255057 6.380696 7.965403 10.132143 3.498323 38 H 3.769592 1.929056 4.057151 9.677407 1.932008 39 H 5.258210 3.564522 4.956434 11.492171 2.703829 40 H 7.575517 6.043430 5.725229 15.040093 4.727884 41 H 7.566501 5.313059 5.835534 13.962478 4.710960 42 H 6.385514 3.225927 2.150441 12.848334 3.997231 43 H 3.356522 7.315580 8.669441 7.745193 5.823516 44 H 7.091490 2.102306 2.148093 11.856029 4.950860 45 H 4.102941 8.278271 9.914095 5.632488 7.118240 46 H 2.440836 5.731380 7.891561 5.654987 4.800048 47 H 5.840504 9.667128 11.452909 3.488472 8.900256 48 H 4.838903 7.619963 9.775753 3.493138 7.203193 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162067 21 C 4.891701 2.531991 3.598996 6.106012 5.423363 22 C 3.911302 4.563765 6.183125 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543758 7.031997 5.322560 3.580382 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164377 6.685254 8.328175 6.595623 4.727017 27 C 5.209636 5.785374 7.039584 5.365045 4.114399 28 C 7.353956 7.809122 9.428931 7.668572 5.973146 29 C 6.571071 7.051348 8.307928 6.635096 5.499452 30 C 7.534306 7.974352 9.425681 7.691132 6.301630 31 C 8.908447 9.295366 10.723865 8.996559 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903507 6.380764 5.604760 43 H 4.946233 5.441168 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352386 6.867387 8.598832 6.902592 4.858214 46 H 4.552320 5.179629 6.189227 4.603441 3.702330 47 H 8.295290 8.715224 10.415138 8.644092 6.871675 48 H 7.033790 7.480654 8.555452 6.964813 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478980 4.968645 22 C 6.648108 7.285491 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903837 7.786318 1.469629 9.254917 9.154905 25 C 4.861518 4.328650 7.237744 5.529105 5.053338 26 C 9.117618 9.145219 2.510049 10.482706 10.510231 27 C 8.097920 7.561347 2.478921 9.399757 8.933404 28 C 10.310570 10.136681 3.778514 11.668276 11.514813 29 C 9.417332 8.728035 3.758380 10.702005 10.089643 30 C 10.450990 9.955826 4.270742 11.773992 11.330046 31 C 11.795446 11.172364 5.699779 13.103940 12.536802 32 H 2.737325 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602843 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170793 5.125249 35 H 4.566251 3.837882 4.079913 5.586695 4.992770 36 H 3.377547 2.988434 5.339510 4.157674 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565856 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644279 4.777230 7.078289 4.330019 5.335733 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749554 4.879502 7.945254 6.311827 5.509611 45 H 9.243669 9.539400 2.743479 10.610962 10.878281 46 H 7.330833 6.597816 2.663345 8.588035 7.958782 47 H 11.244276 11.168494 4.655468 12.610664 12.545279 48 H 9.755261 8.808438 4.626447 10.985238 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029965 8.838847 0.000000 24 C 7.794533 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590021 7.924480 0.000000 26 C 8.852611 3.030026 11.093488 1.402127 9.055829 27 C 7.936053 3.772588 9.744818 1.401826 7.709459 28 C 9.883976 4.412454 12.195320 2.423649 9.872892 29 C 9.069340 4.954926 10.977511 2.423791 8.649478 30 C 9.987138 5.218168 12.148553 2.801346 9.692496 31 C 11.210927 6.623674 13.417956 4.230403 10.765321 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619754 3.868348 34 H 2.646651 4.575538 5.115135 6.014861 4.133100 35 H 6.382245 4.856902 5.738623 4.878540 6.504968 36 H 6.127436 5.779512 4.325407 6.384902 6.556327 37 H 6.989405 4.637625 5.936477 5.353095 7.577072 38 H 3.679610 5.651648 5.129467 5.596205 3.147046 39 H 4.684177 7.266563 3.374083 7.406547 4.284263 40 H 4.983933 8.500546 2.161516 9.970624 6.271239 41 H 5.760232 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924628 5.119671 8.182864 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457567 44 H 3.131922 8.474919 6.178975 8.491059 1.081304 45 H 9.020304 2.734645 11.339594 2.163448 9.450581 46 H 7.315644 4.032621 8.835656 2.144818 6.981993 47 H 10.746612 5.075064 13.187782 3.407519 10.795540 48 H 9.384257 5.896529 11.128788 3.407726 8.735379 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709759 4.911577 6.804960 6.148365 6.998990 34 H 7.048163 6.464165 8.264027 7.770557 8.588510 35 H 6.211563 4.667525 7.149912 5.852168 7.001060 36 H 7.676296 6.349138 8.732418 7.586813 8.698699 37 H 6.506707 5.546892 7.603076 6.796094 7.734587 38 H 6.924808 5.236900 7.774024 6.310394 7.511401 39 H 8.794844 7.002201 9.678300 8.076357 9.363720 40 H 11.139580 10.224116 12.374199 11.553805 12.569801 41 H 11.209324 9.477711 12.141181 10.556065 11.849050 42 H 9.172724 8.486687 10.285271 9.676604 10.519782 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621296 8.125513 10.326241 8.943084 10.019321 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314891 3.267285 0.000000 34 H 9.949095 2.606438 1.780764 0.000000 35 H 8.242556 3.058884 4.237518 4.730085 0.000000 36 H 9.976725 2.501385 4.709216 4.529978 1.776824 37 H 9.043368 2.479274 4.850792 4.872645 1.774743 38 H 8.676868 4.031684 2.579978 3.457965 3.467100 39 H 10.511521 4.295908 4.523059 4.587542 3.519188 40 H 13.926520 4.492675 6.144100 4.649957 6.461709 41 H 12.992840 5.783569 6.598872 6.127112 5.550932 42 H 11.790333 4.886869 3.595790 2.547121 6.814287 43 H 6.634988 5.148145 4.651362 5.356386 5.914036 44 H 10.994503 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913868 7.067253 6.678378 46 H 4.599323 5.561073 4.424042 5.957833 3.807799 47 H 2.672071 8.952576 7.694219 9.104388 8.170294 48 H 2.674057 8.040048 6.640344 8.296651 6.069009 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676649 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508362 5.347403 4.613580 43 H 6.816736 5.600450 6.645074 8.327410 9.339357 44 H 7.239611 8.323978 3.672052 4.670916 7.088258 45 H 7.989394 6.720081 7.451809 9.301076 11.178758 46 H 5.514434 4.931951 4.326764 5.982570 9.464909 47 H 9.719782 8.518038 8.804425 10.736526 13.278709 48 H 7.830847 7.208495 6.397982 8.050647 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794836 4.163030 9.281443 0.000000 45 H 11.648705 9.217475 2.264307 10.098736 0.000000 46 H 8.457020 7.930519 4.785621 7.373390 4.294283 47 H 13.193130 11.100789 4.711443 11.255822 2.455788 48 H 10.499111 10.081564 6.340758 8.909076 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979500484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2625. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3395 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3329 2972. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000241 -0.000001383 -0.000000908 2 9 0.000000177 -0.000001175 -0.000000244 3 9 -0.000000009 0.000000362 -0.000000125 4 8 -0.000000105 0.000000624 0.000000248 5 7 -0.000000154 -0.000000438 0.000001299 6 7 0.000000065 -0.000000101 -0.000000591 7 7 -0.000000146 0.000000128 0.000001598 8 7 -0.000000229 -0.000000683 0.000002357 9 7 -0.000000167 0.000001370 0.000000073 10 6 0.000000009 -0.000000024 0.000000028 11 6 0.000000105 -0.000000213 -0.000000771 12 6 0.000000041 -0.000000670 0.000000571 13 6 0.000000018 0.000000085 -0.000000029 14 6 0.000000081 0.000000471 -0.000001271 15 6 0.000000141 -0.000000391 -0.000000753 16 6 0.000000057 -0.000000475 -0.000000280 17 6 -0.000000096 0.000000757 0.000000119 18 6 0.000000121 -0.000000410 -0.000000672 19 6 0.000000012 -0.000000421 -0.000000271 20 6 -0.000000102 0.000000855 0.000000094 21 6 -0.000000097 -0.000000908 0.000001691 22 6 0.000000195 -0.000001148 -0.000000786 23 6 -0.000000007 0.000000262 -0.000000047 24 6 0.000000064 -0.000000052 -0.000000499 25 6 -0.000000152 0.000000002 0.000002210 26 6 0.000000081 -0.000000384 -0.000000589 27 6 -0.000000051 0.000000656 -0.000000228 28 6 0.000000048 -0.000000014 -0.000000453 29 6 -0.000000095 0.000001038 -0.000000103 30 6 -0.000000050 0.000000695 -0.000000200 31 6 -0.000000107 0.000001098 -0.000000049 32 1 0.000000174 -0.000000664 -0.000000943 33 1 -0.000000002 -0.000000650 0.000000628 34 1 0.000000085 -0.000001157 0.000000378 35 1 0.000000008 0.000000900 -0.000001075 36 1 0.000000069 0.000000634 -0.000001299 37 1 0.000000161 0.000000300 -0.000001823 38 1 -0.000000151 0.000000663 0.000000775 39 1 -0.000000161 0.000001206 0.000000245 40 1 0.000000147 -0.000000873 -0.000000363 41 1 -0.000000168 0.000001390 0.000000185 42 1 0.000000007 -0.000001439 0.000001459 43 1 0.000000269 -0.000001575 -0.000000856 44 1 -0.000000337 0.000000467 0.000002641 45 1 0.000000185 -0.000000948 -0.000000762 46 1 -0.000000080 0.000000928 -0.000000183 47 1 0.000000087 -0.000000289 -0.000000506 48 1 -0.000000181 0.000001593 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002641 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000020 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= -6.37D-12 DEPred=-2.57D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-9.39656012D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 -0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 -0.00000 0.00000 -0.00001 -0.00001 3.10187 D9 0.00170 -0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000035 0.000004 NO Predicted change in Energy=-6.804256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721208 2.571828 2 9 0 -3.563311 -1.081523 1.750247 3 9 0 -7.003133 -1.086630 -1.416492 4 8 0 -0.861106 0.263045 -1.266400 5 7 0 -2.108819 2.032589 0.713297 6 7 0 1.543388 -1.030772 0.240098 7 7 0 -1.804703 2.730453 -0.400490 8 7 0 -3.488026 3.731843 0.714531 9 7 0 8.626468 0.976531 -1.667312 10 6 0 -1.548774 -0.219144 -0.143073 11 6 0 -0.888382 -1.573924 0.260458 12 6 0 -1.411892 0.799747 1.011163 13 6 0 -3.027569 -0.455746 -0.472384 14 6 0 -0.801908 -2.522838 -0.936005 15 6 0 0.473213 -1.397023 0.874664 16 6 0 -3.961895 -0.872448 0.475495 17 6 0 -3.506015 -0.265214 -1.770081 18 6 0 2.642924 -0.977227 1.065332 19 6 0 -5.298923 -1.091106 0.190645 20 6 0 -4.839344 -0.472330 -2.107403 21 6 0 -3.115153 2.640380 1.360375 22 6 0 2.394476 -1.319029 2.371418 23 6 0 -5.715832 -0.882096 -1.115308 24 6 0 3.936055 -0.568143 0.499407 25 6 0 -2.661490 3.737625 -0.355440 26 6 0 5.118847 -0.609017 1.251265 27 6 0 3.995126 -0.122769 -0.828474 28 6 0 6.325101 -0.212455 0.699463 29 6 0 5.197008 0.275417 -1.390876 30 6 0 6.371553 0.234009 -0.628618 31 6 0 7.614845 0.643424 -1.202041 32 1 0 -1.536533 -2.017181 1.023375 33 1 0 -0.351238 1.024867 1.150481 34 1 0 -1.821716 0.405568 1.941230 35 1 0 -0.139616 -2.106729 -1.696437 36 1 0 -1.790426 -2.680069 -1.375175 37 1 0 -0.406698 -3.491381 -0.618885 38 1 0 -1.041930 1.220521 -1.327610 39 1 0 -2.795728 0.047156 -2.527372 40 1 0 -5.987949 -1.412766 0.962309 41 1 0 -5.199558 -0.321571 -3.118711 42 1 0 -3.531582 2.262139 2.283757 43 1 0 3.077079 -1.351353 3.208475 44 1 0 -2.680807 4.500116 -1.121894 45 1 0 5.103972 -0.961097 2.277627 46 1 0 3.079683 -0.093652 -1.408924 47 1 0 7.235631 -0.248643 1.288015 48 1 0 5.233750 0.620468 -2.418775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608786 4.267309 6.290360 0.000000 5 N 5.067084 3.590057 6.182220 2.933816 0.000000 6 N 2.560281 5.325552 8.705770 3.118508 4.790273 7 N 5.927931 4.716941 6.528863 2.779978 1.349082 8 N 7.147234 4.924111 6.333634 4.780936 2.188533 9 N 9.349040 12.825990 15.767180 9.522807 11.046671 10 C 3.857067 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359229 2.388828 3.834250 12 C 3.665029 2.951953 6.380744 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905470 14 C 3.915712 4.113233 6.383474 2.806031 5.017981 15 C 1.748712 4.142429 7.825694 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453938 17 C 6.246779 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244785 9.960814 4.387878 5.635777 19 C 6.524281 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132122 4.656902 21 C 5.947505 3.769007 6.059537 4.199095 1.341949 22 C 1.711967 5.994789 10.134955 5.131812 5.853407 23 C 7.483953 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620279 11.117793 5.178968 6.584077 25 C 7.067894 5.335858 6.576407 4.017951 2.086813 26 C 4.704571 8.709312 12.421249 6.546677 7.714056 27 C 4.969550 8.043568 11.056061 4.891179 6.654380 28 C 6.078418 9.981990 13.523434 7.465406 8.727624 29 C 6.287439 9.404847 12.275963 6.059406 7.803225 30 C 6.763994 10.300056 13.462803 7.260783 8.772248 31 C 8.189154 11.689423 14.721560 8.484726 10.007394 32 H 2.771181 2.347686 6.058266 3.301317 4.101743 33 H 3.279862 3.887675 7.436093 2.584889 2.072613 34 H 3.390605 2.298058 6.352010 3.351413 2.058505 35 H 4.375489 4.965115 6.944554 2.514222 5.178662 36 H 4.786869 3.932776 5.450970 3.088266 5.164518 37 H 3.825557 4.624327 7.066254 3.836858 5.931793 38 H 5.200356 4.596735 6.392713 0.976322 2.441928 39 H 6.453545 4.490114 4.496863 2.319358 3.862089 40 H 6.927126 2.570882 2.606848 5.836095 5.194240 41 H 8.345637 5.192454 2.595331 4.753419 5.457016 42 H 5.849623 3.386106 6.079289 4.871491 2.131499 43 H 2.447901 6.803971 11.093740 6.175766 6.676115 44 H 8.004231 6.338983 7.069726 4.613563 3.127904 45 H 4.436945 8.684148 12.658762 7.045624 7.964524 46 H 4.894650 7.421969 10.131595 3.959465 5.995438 47 H 6.780631 10.840872 14.517540 8.505529 9.636030 48 H 7.110598 9.882601 12.395969 6.213131 8.106620 6 7 8 9 10 6 N 0.000000 7 N 5.076109 0.000000 8 N 6.944258 2.253803 0.000000 9 N 7.605097 10.653188 12.650133 0.000000 10 C 3.219786 2.971849 4.484025 10.358015 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560762 2.423776 3.604928 10.391062 1.545683 13 C 4.661752 3.413566 4.376836 11.802366 1.533382 14 C 3.018260 5.374890 7.004322 10.083386 2.548245 15 C 1.296953 4.883746 6.482463 8.864026 2.551787 16 C 5.512588 4.289723 4.634780 12.902606 2.575381 17 C 5.488476 3.707326 4.706388 12.196295 2.545598 18 C 1.375811 5.973015 7.738665 6.862020 4.427782 19 C 6.842755 5.211845 5.178286 14.200128 3.864622 20 C 6.823627 4.730795 5.240653 13.550681 3.840644 21 C 6.036090 2.196825 1.321908 12.239320 3.590373 22 C 2.313000 6.458706 7.928456 7.772944 4.804334 23 C 7.386170 5.372002 5.440576 14.472759 4.330026 24 C 2.450739 6.681830 8.582141 5.392649 5.533347 25 C 6.385395 1.323068 1.352047 11.694556 4.115733 26 C 3.739551 7.862309 9.654502 4.830679 6.823001 27 C 2.824418 6.477813 8.557831 4.833367 5.586939 28 C 4.872929 8.715751 10.576160 3.508789 7.918826 29 C 4.208937 7.485454 9.581724 3.511292 6.878021 30 C 5.066115 8.551926 10.547521 2.591305 7.948124 31 C 6.461059 9.681222 11.682693 1.162248 9.264844 32 H 3.327527 4.963802 6.079061 10.931088 2.143289 33 H 2.940078 2.725270 4.166199 9.409649 2.157530 34 H 4.034953 3.299853 3.917331 11.068519 2.192962 35 H 2.782149 5.277341 7.149374 9.292554 2.821639 36 H 4.055071 5.497633 6.954231 11.043901 2.762720 37 H 3.255039 6.380700 7.965396 10.132104 3.498323 38 H 3.769602 1.929059 4.057150 9.677440 1.932008 39 H 5.258208 3.564526 4.956423 11.492171 2.703830 40 H 7.575523 6.043429 5.725209 15.040107 4.727884 41 H 7.566497 5.313061 5.835516 13.962472 4.710959 42 H 6.385540 3.225927 2.150441 12.848420 3.997223 43 H 3.356522 7.315570 8.669443 7.745196 5.823511 44 H 7.091514 2.102306 2.148093 11.856120 4.950859 45 H 4.102943 8.278263 9.914101 5.632488 7.118238 46 H 2.440834 5.731468 7.891658 5.654987 4.800076 47 H 5.840504 9.667146 11.452946 3.488472 8.900261 48 H 4.838902 7.620061 9.775870 3.493138 7.203221 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897940 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834271 4.483827 17 C 3.561996 3.640716 1.396149 3.620047 4.910186 18 C 3.670694 4.427426 5.898389 4.273304 2.218158 19 C 4.437438 4.399725 2.449967 4.852044 5.820569 20 C 4.736071 4.805316 2.440510 4.677354 6.162065 21 C 4.891696 2.531991 3.598983 6.106004 5.423367 22 C 3.911302 4.563764 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183708 6.521458 24 C 4.933953 5.543786 7.032003 5.322550 3.580381 25 C 5.633453 3.472783 4.210944 6.556561 6.140368 26 C 6.164378 6.685269 8.328178 6.595620 4.727017 27 C 5.209634 5.785426 7.039597 5.365020 4.114398 28 C 7.353956 7.809147 9.428937 7.668565 5.973147 29 C 6.571069 7.051403 8.307942 6.635069 5.499451 30 C 7.534305 7.974395 9.425692 7.691115 6.301630 31 C 8.908446 9.295412 10.723877 8.996539 7.712264 32 H 1.094813 2.819711 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140379 2.573197 34 H 2.759438 1.090117 2.832221 4.230136 3.107024 35 H 2.161937 4.171018 3.544619 1.090888 2.736751 36 H 2.170837 4.236392 2.700586 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771432 3.741284 39 H 3.746714 3.873323 2.128294 3.621137 4.934114 40 H 5.150160 5.083099 3.426088 5.633017 6.461776 41 H 5.619022 5.714860 3.426162 5.380437 7.020254 42 H 5.078939 2.872484 3.903491 6.380751 5.604765 43 H 4.946233 5.441165 7.184536 5.796174 3.496981 44 H 6.482103 4.455649 5.010258 7.272324 6.979279 45 H 6.352389 6.867386 8.598831 6.902600 4.858216 46 H 4.552317 5.179694 6.189244 4.603406 3.702328 47 H 8.295290 8.715242 10.415141 8.644089 6.871676 48 H 7.033787 7.480721 8.555470 6.964779 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631932 6.808522 0.000000 19 C 1.384411 2.782277 7.990680 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720208 4.288941 6.806584 4.478963 4.968630 22 C 6.648114 7.285488 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903847 7.786318 1.469629 9.254925 9.154904 25 C 4.861510 4.328643 7.237763 5.529096 5.053330 26 C 9.117626 9.145216 2.510049 10.482712 10.510228 27 C 8.097935 7.561351 2.478921 9.399767 8.933404 28 C 10.310579 10.136679 3.778514 11.668284 11.514810 29 C 9.417349 8.728040 3.758380 10.702017 10.089643 30 C 10.451003 9.955828 4.270742 11.774002 11.330045 31 C 11.795461 11.172368 5.699779 13.103952 12.536802 32 H 2.737329 3.840787 4.307101 3.963159 4.805922 33 H 4.134279 4.488498 3.602865 5.466097 5.744432 34 H 2.891725 4.130453 4.755242 4.170797 5.125252 35 H 4.566241 3.837869 4.079911 5.586682 4.992754 36 H 3.377536 2.988431 5.339507 4.157661 3.834862 37 H 4.549275 4.619433 4.296248 5.509130 5.565851 38 H 4.019689 2.911168 4.912679 5.076485 4.230150 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152632 3.865596 8.642469 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644258 4.777214 7.078317 4.329996 5.335714 43 H 7.566088 8.324833 2.218450 8.906875 9.576063 44 H 5.749547 4.879497 7.945272 6.311819 5.509604 45 H 9.243673 9.539396 2.743479 10.610967 10.878277 46 H 7.330851 6.597823 2.663345 8.588048 7.958784 47 H 11.244284 11.168491 4.655468 12.610671 12.545275 48 H 9.755280 8.808446 4.626447 10.985252 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029948 8.838849 0.000000 24 C 7.794577 2.538646 9.791057 0.000000 25 C 2.086570 7.652992 5.590011 7.924519 0.000000 26 C 8.852641 3.030026 11.093489 1.402127 9.055851 27 C 7.936128 3.772589 9.744822 1.401826 7.709535 28 C 9.884021 4.412454 12.195322 2.423650 9.872931 29 C 9.069425 4.954927 10.977516 2.423792 8.649567 30 C 9.987208 5.218169 12.148557 2.801346 9.692565 31 C 11.211006 6.623676 13.417960 4.230403 10.765401 32 H 4.929350 4.213961 4.830002 5.685373 6.023657 33 H 3.208297 3.810968 6.127739 4.619790 3.868348 34 H 2.646650 4.575541 5.115139 6.014890 4.133099 35 H 6.382239 4.856906 5.738608 4.878531 6.504967 36 H 6.127424 5.779514 4.325396 6.384894 6.556326 37 H 6.989399 4.637628 5.936472 5.353074 7.577071 38 H 3.679609 5.651638 5.129466 5.596217 3.147046 39 H 4.684167 7.266555 3.374083 7.406544 4.284258 40 H 4.983915 8.500554 2.161516 9.970633 6.271229 41 H 5.760218 9.423682 2.143443 9.829089 5.527615 42 H 1.081255 6.924638 5.119649 8.182909 3.146343 43 H 7.595601 1.080581 9.809719 2.947932 8.457562 44 H 3.131922 8.474914 6.178967 8.491097 1.081304 45 H 9.020311 2.734645 11.339595 2.163449 9.450578 46 H 7.315733 4.032623 8.835662 2.144818 6.982089 47 H 10.746648 5.075064 13.187783 3.407519 10.795568 48 H 9.384360 5.896531 11.128794 3.407726 8.735493 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511670 8.386582 33 H 5.709778 4.911641 6.804990 6.148431 6.999041 34 H 7.048181 6.464213 8.264052 7.770609 8.588551 35 H 6.211564 4.667499 7.149907 5.852140 7.001044 36 H 7.676294 6.349116 8.732412 7.586790 8.698684 37 H 6.506699 5.546849 7.603060 6.796048 7.734554 38 H 6.924810 5.236936 7.774033 6.310434 7.511427 39 H 8.794838 7.002202 9.678295 8.076359 9.363719 40 H 11.139589 10.224128 12.374209 11.553818 12.569814 41 H 11.209317 9.477707 12.141174 10.556060 11.849044 42 H 9.172758 8.486760 10.285319 9.676687 10.519854 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621316 8.125592 10.326279 8.943176 10.019392 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314946 3.267283 0.000000 34 H 9.949141 2.606435 1.780764 0.000000 35 H 8.242537 3.058884 4.237526 4.730087 0.000000 36 H 9.976707 2.501384 4.709220 4.529975 1.776824 37 H 9.043331 2.479275 4.850796 4.872645 1.774743 38 H 8.676898 4.031684 2.579975 3.457966 3.467102 39 H 10.511521 4.295912 4.523058 4.587544 3.519177 40 H 13.926533 4.492678 6.144101 4.649960 6.461697 41 H 12.992834 5.783573 6.598871 6.127116 5.550916 42 H 11.790413 4.886856 3.595795 2.547120 6.814278 43 H 6.634990 5.148146 4.651356 5.356386 5.914041 44 H 10.994587 6.956055 4.761086 5.185180 7.101983 45 H 4.581163 6.839939 5.913867 7.067255 6.678388 46 H 4.599323 5.561069 4.424122 5.957891 3.807759 47 H 2.672071 8.952576 7.694240 9.104407 8.170294 48 H 2.674057 8.040044 6.640423 8.296712 6.068973 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972041 4.807060 0.000000 39 H 3.126651 4.676647 2.427349 0.000000 40 H 4.968812 6.162076 6.053184 4.949699 0.000000 41 H 4.497179 6.266445 4.782463 2.502806 4.297324 42 H 6.390996 7.161928 4.508359 5.347391 4.613555 43 H 6.816739 5.600456 6.645061 8.327402 9.339367 44 H 7.239613 8.323978 3.672054 4.670913 7.088248 45 H 7.989402 6.720089 7.451799 9.301067 11.178765 46 H 5.514404 4.931894 4.326818 5.982575 9.464922 47 H 9.719780 8.518029 8.804429 10.736519 13.278718 48 H 7.830817 7.208437 6.398036 8.050652 11.895054 41 42 43 44 45 41 H 0.000000 42 H 6.216458 0.000000 43 H 10.468832 7.588599 0.000000 44 H 5.794829 4.163030 9.281435 0.000000 45 H 11.648699 9.217488 2.264304 10.098732 0.000000 46 H 8.457017 7.930603 4.785624 7.373488 4.294284 47 H 13.193122 11.100829 4.711443 11.255848 2.455788 48 H 10.499107 10.081663 6.340761 8.909196 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757882 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6973659196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2345 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2620 188. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 -0.000001376 -0.000001077 2 9 0.000000139 -0.000001129 -0.000000478 3 9 0.000000013 0.000000367 -0.000000075 4 8 -0.000000147 0.000000623 0.000000144 5 7 0.000000047 -0.000000771 0.000001154 6 7 0.000000123 0.000000026 -0.000000624 7 7 -0.000000229 0.000000183 0.000001684 8 7 -0.000000075 -0.000000289 0.000002086 9 7 -0.000000039 0.000001455 0.000000016 10 6 0.000000137 -0.000000045 0.000000105 11 6 0.000000081 -0.000000080 -0.000000648 12 6 -0.000000057 -0.000000517 0.000000562 13 6 0.000000016 0.000000117 -0.000000161 14 6 0.000000158 0.000000366 -0.000001339 15 6 0.000000120 -0.000000589 -0.000000600 16 6 -0.000000026 -0.000000612 0.000000213 17 6 -0.000000157 0.000000750 0.000000022 18 6 -0.000000056 -0.000000507 -0.000000687 19 6 0.000000200 -0.000000392 -0.000000116 20 6 -0.000000171 0.000000837 0.000000140 21 6 0.000000039 -0.000001006 0.000001740 22 6 0.000000335 -0.000001151 -0.000000743 23 6 -0.000000055 0.000000335 -0.000000387 24 6 0.000000098 -0.000000047 -0.000000465 25 6 -0.000000440 -0.000000024 0.000002312 26 6 0.000000272 -0.000000416 -0.000000557 27 6 -0.000000022 0.000000758 -0.000000400 28 6 0.000000071 0.000000009 -0.000000554 29 6 0.000000114 0.000001057 0.000000018 30 6 0.000000111 0.000000780 -0.000000335 31 6 -0.000000655 0.000000890 0.000000213 32 1 0.000000157 -0.000000631 -0.000000977 33 1 -0.000000026 -0.000000642 0.000000651 34 1 0.000000071 -0.000001228 0.000000373 35 1 0.000000015 0.000000922 -0.000001077 36 1 0.000000049 0.000000650 -0.000001291 37 1 0.000000136 0.000000335 -0.000001797 38 1 -0.000000117 0.000000641 0.000000812 39 1 -0.000000119 0.000001189 0.000000265 40 1 0.000000095 -0.000000879 -0.000000359 41 1 -0.000000167 0.000001383 0.000000203 42 1 -0.000000054 -0.000001462 0.000001583 43 1 0.000000279 -0.000001547 -0.000000858 44 1 -0.000000299 0.000000396 0.000002665 45 1 0.000000157 -0.000000976 -0.000000789 46 1 -0.000000090 0.000000939 -0.000000158 47 1 0.000000023 -0.000000307 -0.000000536 48 1 -0.000000227 0.000001615 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000069 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= 4.55D-13 DEPred=-6.80D-12 R=-6.68D-02 Trust test=-6.68D-02 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-8.76864799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24693 0.75307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.702939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721240 2.571822 2 9 0 -3.563306 -1.081513 1.750254 3 9 0 -7.003143 -1.086616 -1.416468 4 8 0 -0.861108 0.263022 -1.266414 5 7 0 -2.108799 2.032588 0.713278 6 7 0 1.543382 -1.030779 0.240098 7 7 0 -1.804684 2.730440 -0.400516 8 7 0 -3.487985 3.731859 0.714513 9 7 0 8.626450 0.976587 -1.667290 10 6 0 -1.548772 -0.219155 -0.143080 11 6 0 -0.888387 -1.573937 0.260457 12 6 0 -1.411881 0.799742 1.011149 13 6 0 -3.027571 -0.455752 -0.472383 14 6 0 -0.801917 -2.522856 -0.936002 15 6 0 0.473209 -1.397039 0.874662 16 6 0 -3.961895 -0.872443 0.475503 17 6 0 -3.506022 -0.265224 -1.770079 18 6 0 2.642919 -0.977239 1.065331 19 6 0 -5.298925 -1.091094 0.190661 20 6 0 -4.839354 -0.472334 -2.107392 21 6 0 -3.115119 2.640396 1.360361 22 6 0 2.394473 -1.319055 2.371414 23 6 0 -5.715839 -0.882089 -1.115292 24 6 0 3.936048 -0.568144 0.499410 25 6 0 -2.661459 3.737622 -0.355466 26 6 0 5.118843 -0.609037 1.251262 27 6 0 3.995113 -0.122736 -0.828460 28 6 0 6.325095 -0.212461 0.699464 29 6 0 5.196993 0.275464 -1.390857 30 6 0 6.371541 0.234037 -0.628606 31 6 0 7.614829 0.643467 -1.202023 32 1 0 -1.536539 -2.017187 1.023375 33 1 0 -0.351224 1.024855 1.150463 34 1 0 -1.821705 0.405571 1.941219 35 1 0 -0.139621 -2.106754 -1.696435 36 1 0 -1.790435 -2.680083 -1.375173 37 1 0 -0.406713 -3.491400 -0.618877 38 1 0 -1.041926 1.220499 -1.327628 39 1 0 -2.795737 0.047138 -2.527375 40 1 0 -5.987950 -1.412745 0.962330 41 1 0 -5.199572 -0.321577 -3.118700 42 1 0 -3.531544 2.262167 2.283750 43 1 0 3.077078 -1.351383 3.208470 44 1 0 -2.680774 4.500108 -1.121926 45 1 0 5.103973 -0.961145 2.277614 46 1 0 3.079667 -0.093605 -1.408906 47 1 0 7.235628 -0.248664 1.288011 48 1 0 5.233730 0.620541 -2.418748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608797 4.267310 6.290360 0.000000 5 N 5.067099 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790255 7 N 5.927947 4.716943 6.528863 2.779975 1.349082 8 N 7.147247 4.924123 6.333650 4.780938 2.188533 9 N 9.349039 12.825971 15.767178 9.522796 11.046620 10 C 3.857075 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665043 2.951953 6.380743 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905472 14 C 3.915704 4.113236 6.383482 2.806028 5.017981 15 C 1.748712 4.142424 7.825694 3.020002 4.295946 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244775 9.960813 4.387880 5.635762 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947518 3.769018 6.059549 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131820 5.853408 23 C 7.483952 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620267 11.117792 5.178965 6.584050 25 C 7.067909 5.335865 6.576414 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546679 7.714041 27 C 4.969550 8.043551 11.056060 4.891166 6.654331 28 C 6.078417 9.981978 13.523433 7.465405 8.727600 29 C 6.287439 9.404829 12.275962 6.059392 7.803170 30 C 6.763993 10.300040 13.462801 7.260775 8.772206 31 C 8.189153 11.689406 14.721559 8.484716 10.007346 32 H 2.771179 2.347684 6.058263 3.301317 4.101746 33 H 3.279878 3.887674 7.436092 2.584891 2.072613 34 H 3.390618 2.298056 6.352007 3.351413 2.058505 35 H 4.375481 4.965119 6.944567 2.514220 5.178661 36 H 4.786864 3.932784 5.450979 3.088259 5.164518 37 H 3.825545 4.624328 7.066259 3.836856 5.931793 38 H 5.200368 4.596736 6.392714 0.976322 2.441927 39 H 6.453550 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849635 3.386122 6.079306 4.871495 2.131499 43 H 2.447902 6.803964 11.093737 6.175775 6.676118 44 H 8.004246 6.338989 7.069733 4.613562 3.127905 45 H 4.436945 8.684142 12.658761 7.045631 7.964525 46 H 4.894650 7.421950 10.131593 3.959444 5.995376 47 H 6.780631 10.840861 14.517540 8.505530 9.636013 48 H 7.110597 9.882581 12.395967 6.213111 8.106552 6 7 8 9 10 6 N 0.000000 7 N 5.076092 0.000000 8 N 6.944238 2.253803 0.000000 9 N 7.605097 10.653135 12.650061 0.000000 10 C 3.219779 2.971848 4.484030 10.358001 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560745 2.423776 3.604928 10.391025 1.545683 13 C 4.661748 3.413566 4.376846 11.802356 1.533383 14 C 3.018267 5.374887 7.004328 10.083402 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551787 16 C 5.512583 4.289724 4.634793 12.902593 2.575382 17 C 5.488476 3.707324 4.706399 12.196292 2.545599 18 C 1.375811 5.973003 7.738646 6.862019 4.427779 19 C 6.842752 5.211846 5.178301 14.200119 3.864622 20 C 6.823628 4.730793 5.240666 13.550681 3.840644 21 C 6.036071 2.196824 1.321908 12.239256 3.590378 22 C 2.313000 6.458710 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440591 14.472756 4.330026 24 C 2.450739 6.681806 8.582106 5.392648 5.533339 25 C 6.385377 1.323068 1.352047 11.694490 4.115734 26 C 3.739551 7.862297 9.654479 4.830679 6.822998 27 C 2.824419 6.477762 8.557769 4.833366 5.586923 28 C 4.872929 8.715729 10.576124 3.508789 7.918820 29 C 4.208938 7.485397 9.581653 3.511291 6.878005 30 C 5.066115 8.551884 10.547462 2.591305 7.948112 31 C 6.461059 9.681173 11.682626 1.162248 9.264830 32 H 3.327528 4.963802 6.079068 10.931090 2.143289 33 H 2.940056 2.725272 4.166196 9.409607 2.157530 34 H 4.034938 3.299853 3.917332 11.068484 2.192961 35 H 2.782154 5.277337 7.149378 9.292569 2.821639 36 H 4.055076 5.497628 6.954240 11.043915 2.762719 37 H 3.255052 6.380697 7.965402 10.132133 3.498323 38 H 3.769594 1.929057 4.057151 9.677415 1.932008 39 H 5.258209 3.564523 4.956431 11.492171 2.703829 40 H 7.575519 6.043430 5.725224 15.040097 4.727884 41 H 7.566500 5.313059 5.835529 13.962475 4.710960 42 H 6.385521 3.225927 2.150441 12.848356 3.997230 43 H 3.356522 7.315577 8.669441 7.745193 5.823514 44 H 7.091496 2.102306 2.148093 11.856051 4.950860 45 H 4.102941 8.278268 9.914096 5.632488 7.118239 46 H 2.440836 5.731402 7.891585 5.654987 4.800055 47 H 5.840504 9.667132 11.452918 3.488472 8.900257 48 H 4.838903 7.619987 9.775782 3.493138 7.203200 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483825 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427414 5.898387 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852051 5.820567 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598992 6.106010 5.423365 22 C 3.911302 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543765 7.031998 5.322558 3.580381 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164377 6.685258 8.328176 6.595622 4.727017 27 C 5.209635 5.785388 7.039587 5.365038 4.114399 28 C 7.353956 7.809129 9.428933 7.668570 5.973147 29 C 6.571071 7.051362 8.307931 6.635089 5.499452 30 C 7.534305 7.974363 9.425684 7.691128 6.301630 31 C 8.908446 9.295378 10.723868 8.996554 7.712264 32 H 1.094813 2.819713 2.626509 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107020 35 H 2.161937 4.171016 3.544625 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633023 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078945 2.872485 3.903503 6.380761 5.604762 43 H 4.946233 5.441168 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352387 6.867387 8.598832 6.902594 4.858214 46 H 4.552319 5.179646 6.189231 4.603433 3.702329 47 H 8.295290 8.715229 10.415139 8.644091 6.871675 48 H 7.033789 7.480671 8.555456 6.964805 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990676 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720221 4.288950 6.806565 4.478976 4.968641 22 C 6.648110 7.285490 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903839 7.786318 1.469629 9.254919 9.154905 25 C 4.861517 4.328648 7.237748 5.529103 5.053336 26 C 9.117620 9.145218 2.510049 10.482708 10.510231 27 C 8.097923 7.561347 2.478921 9.399759 8.933404 28 C 10.310572 10.136680 3.778514 11.668278 11.514812 29 C 9.417336 8.728036 3.758380 10.702008 10.089643 30 C 10.450993 9.955826 4.270742 11.773995 11.330046 31 C 11.795449 11.172365 5.699779 13.103943 12.536801 32 H 2.737326 3.840784 4.307101 3.963156 4.805920 33 H 4.134278 4.488498 3.602848 5.466096 5.744433 34 H 2.891722 4.130450 4.755229 4.170794 5.125249 35 H 4.566248 3.837879 4.079912 5.586691 4.992766 36 H 3.377544 2.988433 5.339509 4.157671 3.834868 37 H 4.549277 4.619436 4.296256 5.509134 5.565855 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644274 4.777225 7.078296 4.330013 5.335728 43 H 7.566084 8.324836 2.218450 8.906871 9.576065 44 H 5.749553 4.879501 7.945258 6.311826 5.509609 45 H 9.243670 9.539399 2.743479 10.610964 10.878280 46 H 7.330838 6.597817 2.663345 8.588038 7.958782 47 H 11.244278 11.168493 4.655468 12.610666 12.545277 48 H 9.755266 8.808440 4.626447 10.985241 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029961 8.838848 0.000000 24 C 7.794544 2.538645 9.791055 0.000000 25 C 2.086570 7.652994 5.590018 7.924489 0.000000 26 C 8.852619 3.030026 11.093488 1.402127 9.055834 27 C 7.936072 3.772588 9.744819 1.401826 7.709477 28 C 9.883988 4.412454 12.195320 2.423649 9.872901 29 C 9.069361 4.954926 10.977512 2.423791 8.649499 30 C 9.987155 5.218168 12.148554 2.801346 9.692513 31 C 11.210947 6.623674 13.417957 4.230402 10.765341 32 H 4.929357 4.213960 4.829999 5.685374 6.023660 33 H 3.208293 3.810970 6.127738 4.619764 3.868348 34 H 2.646651 4.575539 5.115135 6.014869 4.133100 35 H 6.382243 4.856903 5.738619 4.878538 6.504967 36 H 6.127433 5.779513 4.325404 6.384900 6.556327 37 H 6.989404 4.637626 5.936476 5.353089 7.577072 38 H 3.679610 5.651645 5.129467 5.596207 3.147046 39 H 4.684174 7.266560 3.374083 7.406546 4.284261 40 H 4.983928 8.500549 2.161516 9.970626 6.271237 41 H 5.760227 9.423685 2.143443 9.829093 5.527620 42 H 1.081255 6.924631 5.119665 8.182876 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457565 44 H 3.131922 8.474917 6.178973 8.491068 1.081304 45 H 9.020306 2.734645 11.339594 2.163448 9.450580 46 H 7.315666 4.032622 8.835658 2.144818 6.982017 47 H 10.746621 5.075064 13.187782 3.407519 10.795547 48 H 9.384283 5.896530 11.128790 3.407726 8.735407 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511672 8.386583 33 H 5.709764 4.911593 6.804967 6.148382 6.999003 34 H 7.048168 6.464178 8.264034 7.770571 8.588521 35 H 6.211563 4.667519 7.149911 5.852161 7.001056 36 H 7.676296 6.349132 8.732416 7.586807 8.698695 37 H 6.506705 5.546882 7.603072 6.796083 7.734579 38 H 6.924807 5.236908 7.774025 6.310404 7.511406 39 H 8.794842 7.002201 9.678298 8.076357 9.363719 40 H 11.139582 10.224119 12.374201 11.553809 12.569805 41 H 11.209322 9.477709 12.141179 10.556063 11.849048 42 H 9.172734 8.486706 10.285284 9.676625 10.519801 43 H 2.924132 4.318468 4.259327 5.319256 5.300019 44 H 9.621300 8.125532 10.326250 8.943106 10.019338 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314905 3.267284 0.000000 34 H 9.949107 2.606437 1.780764 0.000000 35 H 8.242551 3.058884 4.237520 4.730086 0.000000 36 H 9.976720 2.501384 4.709217 4.529977 1.776824 37 H 9.043358 2.479274 4.850794 4.872645 1.774743 38 H 8.676874 4.031684 2.579977 3.457966 3.467101 39 H 10.511520 4.295910 4.523059 4.587542 3.519185 40 H 13.926523 4.492676 6.144101 4.649957 6.461706 41 H 12.992838 5.783570 6.598872 6.127113 5.550928 42 H 11.790353 4.886866 3.595791 2.547121 6.814285 43 H 6.634988 5.148145 4.651360 5.356387 5.914037 44 H 10.994523 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913868 7.067254 6.678380 46 H 4.599323 5.561072 4.424063 5.957848 3.807789 47 H 2.672071 8.952576 7.694225 9.104393 8.170294 48 H 2.674057 8.040047 6.640365 8.296667 6.069000 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126649 4.676649 2.427349 0.000000 40 H 4.968823 6.162079 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391010 7.161936 4.508361 5.347399 4.613574 43 H 6.816737 5.600452 6.645070 8.327408 9.339360 44 H 7.239612 8.323978 3.672053 4.670915 7.088256 45 H 7.989396 6.720083 7.451806 9.301073 11.178760 46 H 5.514426 4.931937 4.326777 5.982571 9.464913 47 H 9.719781 8.518036 8.804425 10.736524 13.278711 48 H 7.830840 7.208480 6.397995 8.050648 11.895043 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468835 7.588592 0.000000 44 H 5.794834 4.163030 9.281440 0.000000 45 H 11.648703 9.217479 2.264306 10.098734 0.000000 46 H 8.457019 7.930540 4.785622 7.373414 4.294283 47 H 13.193128 11.100800 4.711443 11.255828 2.455788 48 H 10.499110 10.081589 6.340758 8.909105 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978036373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2549 978. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 -0.000001347 -0.000000941 2 9 0.000000152 -0.000001159 -0.000000348 3 9 -0.000000058 0.000000353 -0.000000134 4 8 -0.000000095 0.000000629 0.000000243 5 7 -0.000000164 -0.000000528 0.000001394 6 7 0.000000105 -0.000000036 -0.000000637 7 7 -0.000000125 0.000000076 0.000001627 8 7 -0.000000163 -0.000000656 0.000002318 9 7 -0.000000152 0.000001392 0.000000069 10 6 -0.000000037 -0.000000038 0.000000030 11 6 0.000000071 -0.000000193 -0.000000754 12 6 0.000000006 -0.000000631 0.000000556 13 6 -0.000000060 0.000000064 -0.000000012 14 6 0.000000080 0.000000440 -0.000001276 15 6 0.000000104 -0.000000479 -0.000000686 16 6 0.000000070 -0.000000481 -0.000000247 17 6 -0.000000038 0.000000751 0.000000194 18 6 0.000000092 -0.000000446 -0.000000623 19 6 0.000000135 -0.000000410 -0.000000190 20 6 -0.000000113 0.000000861 0.000000063 21 6 -0.000000030 -0.000000931 0.000001623 22 6 0.000000206 -0.000001163 -0.000000783 23 6 -0.000000009 0.000000266 -0.000000065 24 6 0.000000066 -0.000000049 -0.000000491 25 6 -0.000000305 0.000000118 0.000002226 26 6 0.000000128 -0.000000393 -0.000000562 27 6 -0.000000049 0.000000678 -0.000000275 28 6 0.000000047 -0.000000023 -0.000000437 29 6 -0.000000088 0.000001038 -0.000000101 30 6 -0.000000039 0.000000702 -0.000000214 31 6 -0.000000137 0.000001073 -0.000000036 32 1 0.000000187 -0.000000647 -0.000000962 33 1 0.000000016 -0.000000645 0.000000635 34 1 0.000000095 -0.000001164 0.000000364 35 1 0.000000020 0.000000908 -0.000001087 36 1 0.000000077 0.000000639 -0.000001293 37 1 0.000000158 0.000000307 -0.000001819 38 1 -0.000000146 0.000000660 0.000000773 39 1 -0.000000158 0.000001208 0.000000236 40 1 0.000000130 -0.000000875 -0.000000372 41 1 -0.000000179 0.000001391 0.000000167 42 1 0.000000019 -0.000001434 0.000001440 43 1 0.000000258 -0.000001570 -0.000000872 44 1 -0.000000320 0.000000450 0.000002645 45 1 0.000000178 -0.000000944 -0.000000772 46 1 -0.000000087 0.000000926 -0.000000182 47 1 0.000000080 -0.000000286 -0.000000508 48 1 -0.000000186 0.000001595 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002645 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000017 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= -2.27D-12 DEPred=-2.70D-11 R= 8.41D-02 Trust test= 8.41D-02 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.46963518D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 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-0.00000 -3.13595 D102 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D103 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 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=-2.880887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721218 2.571825 2 9 0 -3.563309 -1.081522 1.750248 3 9 0 -7.003136 -1.086625 -1.416485 4 8 0 -0.861108 0.263040 -1.266404 5 7 0 -2.108813 2.032588 0.713293 6 7 0 1.543386 -1.030774 0.240097 7 7 0 -1.804698 2.730450 -0.400496 8 7 0 -3.488013 3.731848 0.714529 9 7 0 8.626464 0.976546 -1.667305 10 6 0 -1.548773 -0.219147 -0.143076 11 6 0 -0.888384 -1.573928 0.260456 12 6 0 -1.411889 0.799745 1.011159 13 6 0 -3.027570 -0.455748 -0.472384 14 6 0 -0.801911 -2.522842 -0.936007 15 6 0 0.473212 -1.397028 0.874662 16 6 0 -3.961895 -0.872447 0.475497 17 6 0 -3.506017 -0.265215 -1.770081 18 6 0 2.642922 -0.977230 1.065331 19 6 0 -5.298923 -1.091104 0.190650 20 6 0 -4.839348 -0.472330 -2.107399 21 6 0 -3.115142 2.640385 1.360374 22 6 0 2.394475 -1.319037 2.371416 23 6 0 -5.715834 -0.882094 -1.115303 24 6 0 3.936053 -0.568144 0.499407 25 6 0 -2.661481 3.737624 -0.355444 26 6 0 5.118845 -0.609015 1.251267 27 6 0 3.995124 -0.122767 -0.828473 28 6 0 6.325098 -0.212449 0.699466 29 6 0 5.197006 0.275422 -1.390873 30 6 0 6.371550 0.234017 -0.628615 31 6 0 7.614841 0.643435 -1.202035 32 1 0 -1.536535 -2.017184 1.023372 33 1 0 -0.351234 1.024863 1.150476 34 1 0 -1.821712 0.405567 1.941227 35 1 0 -0.139617 -2.106735 -1.696439 36 1 0 -1.790428 -2.680072 -1.375177 37 1 0 -0.406703 -3.491386 -0.618886 38 1 0 -1.041929 1.220516 -1.327615 39 1 0 -2.795732 0.047153 -2.527373 40 1 0 -5.987949 -1.412762 0.962315 41 1 0 -5.199563 -0.321570 -3.118707 42 1 0 -3.531569 2.262146 2.283757 43 1 0 3.077078 -1.351362 3.208473 44 1 0 -2.680797 4.500115 -1.121900 45 1 0 5.103969 -0.961096 2.277628 46 1 0 3.079681 -0.093652 -1.408924 47 1 0 7.235628 -0.248635 1.288019 48 1 0 5.233747 0.620474 -2.418772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675536 0.000000 4 O 4.608789 4.267309 6.290361 0.000000 5 N 5.067087 3.590058 6.182220 2.933816 0.000000 6 N 2.560281 5.325549 8.705770 3.118508 4.790268 7 N 5.927935 4.716942 6.528863 2.779977 1.349082 8 N 7.147236 4.924116 6.333640 4.780937 2.188533 9 N 9.349040 12.825984 15.767180 9.522805 11.046657 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665032 2.951953 6.380744 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915710 4.113233 6.383477 2.806030 5.017981 15 C 1.748712 4.142427 7.825694 3.019999 4.295947 16 C 5.219831 1.351878 3.588121 3.733421 3.453939 17 C 6.246779 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244781 9.960814 4.387879 5.635772 19 C 6.524279 2.333409 2.342486 4.863221 4.495266 20 C 7.390009 4.108629 2.353020 4.132122 4.656902 21 C 5.947507 3.769011 6.059541 4.199096 1.341949 22 C 1.711967 5.994785 10.134954 5.131814 5.853406 23 C 7.483952 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620275 11.117793 5.178968 6.584069 25 C 7.067897 5.335861 6.576410 4.017951 2.086813 26 C 4.704571 8.709307 12.421249 6.546677 7.714047 27 C 4.969551 8.043564 11.056062 4.891178 6.654371 28 C 6.078418 9.981985 13.523434 7.465406 8.727614 29 C 6.287439 9.404842 12.275964 6.059405 7.803214 30 C 6.763994 10.300051 13.462803 7.260782 8.772237 31 C 8.189154 11.689418 14.721561 8.484724 10.007381 32 H 2.771181 2.347685 6.058265 3.301317 4.101744 33 H 3.279865 3.887674 7.436093 2.584890 2.072613 34 H 3.390607 2.298057 6.352009 3.351413 2.058505 35 H 4.375487 4.965116 6.944559 2.514221 5.178662 36 H 4.786868 3.932779 5.450973 3.088264 5.164518 37 H 3.825554 4.624327 7.066256 3.836857 5.931793 38 H 5.200359 4.596735 6.392713 0.976322 2.441928 39 H 6.453546 4.490114 4.496863 2.319358 3.862088 40 H 6.927123 2.570883 2.606848 5.836095 5.194242 41 H 8.345637 5.192454 2.595331 4.753419 5.457016 42 H 5.849624 3.386113 6.079296 4.871492 2.131499 43 H 2.447901 6.803967 11.093738 6.175769 6.676115 44 H 8.004234 6.338985 7.069728 4.613563 3.127905 45 H 4.436945 8.684144 12.658761 7.045624 7.964516 46 H 4.894651 7.421966 10.131597 3.959464 5.995430 47 H 6.780631 10.840867 14.517540 8.505528 9.636019 48 H 7.110598 9.882597 12.395971 6.213129 8.106608 6 7 8 9 10 6 N 0.000000 7 N 5.076104 0.000000 8 N 6.944252 2.253803 0.000000 9 N 7.605097 10.653174 12.650113 0.000000 10 C 3.219784 2.971848 4.484027 10.358012 0.000000 11 C 2.491774 4.450186 5.925834 10.037604 1.560251 12 C 3.560757 2.423776 3.604928 10.391052 1.545683 13 C 4.661751 3.413566 4.376840 11.802364 1.533382 14 C 3.018262 5.374889 7.004325 10.083390 2.548246 15 C 1.296953 4.883746 6.482462 8.864026 2.551787 16 C 5.512586 4.289724 4.634786 12.902603 2.575381 17 C 5.488476 3.707325 4.706392 12.196296 2.545598 18 C 1.375811 5.973011 7.738659 6.862019 4.427781 19 C 6.842754 5.211845 5.178292 14.200126 3.864622 20 C 6.823628 4.730794 5.240658 13.550682 3.840644 21 C 6.036085 2.196824 1.321908 12.239302 3.590375 22 C 2.313000 6.458706 7.928453 7.772944 4.804335 23 C 7.386170 5.372002 5.440582 14.472759 4.330026 24 C 2.450739 6.681823 8.582130 5.392649 5.533345 25 C 6.385390 1.323068 1.352047 11.694538 4.115733 26 C 3.739552 7.862302 9.654490 4.830679 6.822999 27 C 2.824418 6.477804 8.557818 4.833366 5.586937 28 C 4.872929 8.715741 10.576145 3.508789 7.918824 29 C 4.208937 7.485444 9.581709 3.511291 6.878019 30 C 5.066115 8.551915 10.547504 2.591305 7.948121 31 C 6.461059 9.681209 11.682674 1.162248 9.264840 32 H 3.327527 4.963802 6.079064 10.931088 2.143289 33 H 2.940071 2.725270 4.166198 9.409637 2.157530 34 H 4.034948 3.299853 3.917331 11.068509 2.192961 35 H 2.782150 5.277340 7.149376 9.292558 2.821639 36 H 4.055072 5.497631 6.954235 11.043904 2.762720 37 H 3.255043 6.380699 7.965398 10.132111 3.498323 38 H 3.769600 1.929058 4.057150 9.677434 1.932008 39 H 5.258209 3.564524 4.956426 11.492173 2.703829 40 H 7.575522 6.043430 5.725215 15.040105 4.727884 41 H 7.566499 5.313060 5.835521 13.962474 4.710959 42 H 6.385534 3.225927 2.150441 12.848402 3.997226 43 H 3.356522 7.315571 8.669440 7.745195 5.823512 44 H 7.091509 2.102306 2.148093 11.856102 4.950859 45 H 4.102943 8.278257 9.914089 5.632488 7.118236 46 H 2.440834 5.731460 7.891648 5.654987 4.800074 47 H 5.840505 9.667136 11.452930 3.488472 8.900259 48 H 4.838902 7.620049 9.775854 3.493138 7.203218 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072684 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834273 4.483826 17 C 3.561996 3.640716 1.396149 3.620049 4.910187 18 C 3.670694 4.427422 5.898389 4.273306 2.218158 19 C 4.437437 4.399725 2.449967 4.852046 5.820568 20 C 4.736072 4.805315 2.440510 4.677356 6.162065 21 C 4.891697 2.531991 3.598986 6.106007 5.423366 22 C 3.911302 4.563764 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183710 6.521458 24 C 4.933953 5.543780 7.032002 5.322552 3.580382 25 C 5.633454 3.472783 4.210946 6.556562 6.140368 26 C 6.164378 6.685263 8.328177 6.595623 4.727018 27 C 5.209634 5.785419 7.039596 5.365023 4.114398 28 C 7.353956 7.809139 9.428935 7.668568 5.973147 29 C 6.571070 7.051395 8.307941 6.635073 5.499452 30 C 7.534305 7.974386 9.425690 7.691118 6.301630 31 C 8.908446 9.295403 10.723875 8.996543 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573196 34 H 2.759437 1.090117 2.832220 4.230136 3.107022 35 H 2.161937 4.171018 3.544622 1.090888 2.736750 36 H 2.170837 4.236392 2.700588 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771431 3.741285 39 H 3.746715 3.873322 2.128294 3.621139 4.934115 40 H 5.150160 5.083099 3.426088 5.633019 6.461775 41 H 5.619023 5.714860 3.426162 5.380440 7.020256 42 H 5.078941 2.872484 3.903495 6.380755 5.604764 43 H 4.946233 5.441165 7.184536 5.796173 3.496981 44 H 6.482103 4.455649 5.010259 7.272324 6.979278 45 H 6.352389 6.867381 8.598830 6.902602 4.858216 46 H 4.552317 5.179688 6.189243 4.603409 3.702328 47 H 8.295291 8.715234 10.415140 8.644092 6.871676 48 H 7.033787 7.480712 8.555468 6.964783 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631930 6.808523 0.000000 19 C 1.384411 2.782277 7.990678 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720213 4.288944 6.806577 4.478968 4.968634 22 C 6.648112 7.285488 1.372740 7.999754 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903845 7.786318 1.469629 9.254923 9.154905 25 C 4.861512 4.328645 7.237758 5.529099 5.053332 26 C 9.117623 9.145216 2.510049 10.482710 10.510229 27 C 8.097933 7.561352 2.478921 9.399766 8.933406 28 C 10.310576 10.136680 3.778514 11.668282 11.514811 29 C 9.417346 8.728041 3.758380 10.702016 10.089645 30 C 10.451001 9.955828 4.270742 11.774000 11.330047 31 C 11.795458 11.172368 5.699779 13.103950 12.536803 32 H 2.737328 3.840786 4.307101 3.963158 4.805921 33 H 4.134279 4.488498 3.602859 5.466097 5.744432 34 H 2.891724 4.130452 4.755237 4.170796 5.125251 35 H 4.566244 3.837873 4.079911 5.586685 4.992759 36 H 3.377539 2.988432 5.339508 4.157664 3.834865 37 H 4.549275 4.619435 4.296251 5.509131 5.565853 38 H 4.019690 2.911169 4.912678 5.076486 4.230151 39 H 3.350049 1.084237 6.598169 3.866425 2.150025 40 H 2.152632 3.865596 8.642467 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644264 4.777218 7.078309 4.330003 5.335719 43 H 7.566086 8.324833 2.218450 8.906873 9.576063 44 H 5.749549 4.879498 7.945268 6.311822 5.509605 45 H 9.243670 9.539396 2.743479 10.610964 10.878277 46 H 7.330850 6.597825 2.663345 8.588047 7.958786 47 H 11.244281 11.168491 4.655468 12.610668 12.545275 48 H 9.755278 8.808447 4.626447 10.985251 10.136983 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029953 8.838848 0.000000 24 C 7.794567 2.538646 9.791056 0.000000 25 C 2.086570 7.652991 5.590014 7.924510 0.000000 26 C 8.852629 3.030026 11.093489 1.402127 9.055841 27 C 7.936117 3.772589 9.744823 1.401826 7.709525 28 C 9.884007 4.412454 12.195321 2.423650 9.872918 29 C 9.069411 4.954927 10.977517 2.423792 8.649553 30 C 9.987193 5.218169 12.148557 2.801346 9.692551 31 C 11.210989 6.623675 13.417960 4.230403 10.765385 32 H 4.929352 4.213961 4.830001 5.685374 6.023658 33 H 3.208295 3.810967 6.127739 4.619782 3.868348 34 H 2.646650 4.575539 5.115138 6.014883 4.133100 35 H 6.382241 4.856905 5.738612 4.878533 6.504967 36 H 6.127427 5.779514 4.325399 6.384896 6.556326 37 H 6.989400 4.637628 5.936473 5.353078 7.577072 38 H 3.679609 5.651640 5.129467 5.596215 3.147046 39 H 4.684170 7.266557 3.374083 7.406545 4.284259 40 H 4.983920 8.500552 2.161516 9.970631 6.271232 41 H 5.760221 9.423683 2.143443 9.829091 5.527616 42 H 1.081255 6.924633 5.119655 8.182898 3.146343 43 H 7.595598 1.080581 9.809718 2.947932 8.457562 44 H 3.131922 8.474914 6.178969 8.491089 1.081304 45 H 9.020300 2.734644 11.339594 2.163449 9.450570 46 H 7.315723 4.032623 8.835663 2.144818 6.982080 47 H 10.746633 5.075064 13.187782 3.407519 10.795555 48 H 9.384346 5.896531 11.128795 3.407726 8.735478 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511670 8.386582 33 H 5.709770 4.911631 6.804980 6.148421 6.999030 34 H 7.048174 6.464206 8.264044 7.770601 8.588543 35 H 6.211566 4.667502 7.149910 5.852144 7.001047 36 H 7.676297 6.349119 8.732415 7.586793 8.698687 37 H 6.506704 5.546855 7.603066 6.796054 7.734560 38 H 6.924807 5.236933 7.774030 6.310429 7.511422 39 H 8.794839 7.002204 9.678296 8.076360 9.363720 40 H 11.139586 10.224126 12.374206 11.553817 12.569811 41 H 11.209319 9.477709 12.141177 10.556063 11.849046 42 H 9.172746 8.486749 10.285304 9.676673 10.519838 43 H 2.924131 4.318470 4.259327 5.319258 5.300020 44 H 9.621307 8.125581 10.326267 8.943163 10.019377 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314935 3.267283 0.000000 34 H 9.949131 2.606435 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730086 0.000000 36 H 9.976710 2.501384 4.709219 4.529976 1.776824 37 H 9.043338 2.479275 4.850795 4.872645 1.774743 38 H 8.676892 4.031684 2.579976 3.457966 3.467102 39 H 10.511522 4.295911 4.523059 4.587543 3.519181 40 H 13.926530 4.492677 6.144101 4.649959 6.461700 41 H 12.992837 5.783572 6.598871 6.127115 5.550921 42 H 11.790396 4.886860 3.595793 2.547120 6.814281 43 H 6.634990 5.148145 4.651356 5.356385 5.914040 44 H 10.994570 6.956056 4.761086 5.185180 7.101983 45 H 4.581163 6.839940 5.913860 7.067249 6.678390 46 H 4.599323 5.561069 4.424113 5.957884 3.807761 47 H 2.672071 8.952577 7.694230 9.104398 8.170297 48 H 2.674057 8.040044 6.640412 8.296703 6.068976 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972039 4.807060 0.000000 39 H 3.126651 4.676648 2.427348 0.000000 40 H 4.968815 6.162076 6.053184 4.949699 0.000000 41 H 4.497181 6.266447 4.782463 2.502806 4.297324 42 H 6.391001 7.161931 4.508360 5.347394 4.613563 43 H 6.816739 5.600455 6.645064 8.327404 9.339364 44 H 7.239612 8.323978 3.672054 4.670913 7.088252 45 H 7.989404 6.720094 7.451797 9.301069 11.178762 46 H 5.514405 4.931899 4.326814 5.982577 9.464922 47 H 9.719783 8.518035 8.804425 10.736521 13.278714 48 H 7.830819 7.208443 6.398030 8.050654 11.895052 41 42 43 44 45 41 H 0.000000 42 H 6.216463 0.000000 43 H 10.468833 7.588594 0.000000 44 H 5.794831 4.163030 9.281435 0.000000 45 H 11.648700 9.217475 2.264303 10.098723 0.000000 46 H 8.457020 7.930593 4.785624 7.373479 4.294284 47 H 13.193124 11.100813 4.711442 11.255835 2.455788 48 H 10.499111 10.081649 6.340761 8.909181 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757881 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6974717100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000176 -0.000001415 -0.000000999 2 9 0.000000165 -0.000001152 -0.000000343 3 9 0.000000037 0.000000371 -0.000000082 4 8 -0.000000148 0.000000626 0.000000176 5 7 -0.000000001 -0.000000614 0.000001123 6 7 0.000000126 -0.000000052 -0.000000563 7 7 -0.000000242 0.000000183 0.000001622 8 7 -0.000000174 -0.000000406 0.000002163 9 7 -0.000000140 0.000001407 0.000000061 10 6 0.000000137 -0.000000019 0.000000076 11 6 0.000000112 -0.000000133 -0.000000692 12 6 -0.000000014 -0.000000573 0.000000557 13 6 0.000000075 0.000000123 -0.000000140 14 6 0.000000136 0.000000416 -0.000001314 15 6 0.000000157 -0.000000463 -0.000000684 16 6 -0.000000019 -0.000000574 0.000000066 17 6 -0.000000177 0.000000756 -0.000000004 18 6 0.000000001 -0.000000451 -0.000000744 19 6 0.000000069 -0.000000404 -0.000000209 20 6 -0.000000155 0.000000834 0.000000151 21 6 -0.000000026 -0.000000975 0.000001784 22 6 0.000000305 -0.000001124 -0.000000788 23 6 -0.000000028 0.000000317 -0.000000297 24 6 0.000000081 -0.000000057 -0.000000469 25 6 -0.000000234 -0.000000081 0.000002292 26 6 0.000000088 -0.000000420 -0.000000593 27 6 -0.000000091 0.000000681 -0.000000236 28 6 0.000000031 -0.000000080 -0.000000305 29 6 -0.000000173 0.000001056 -0.000000127 30 6 -0.000000063 0.000000713 -0.000000232 31 6 -0.000000055 0.000001100 -0.000000064 32 1 0.000000150 -0.000000658 -0.000000951 33 1 -0.000000026 -0.000000649 0.000000642 34 1 0.000000064 -0.000001210 0.000000396 35 1 0.000000008 0.000000912 -0.000001070 36 1 0.000000047 0.000000643 -0.000001298 37 1 0.000000144 0.000000320 -0.000001806 38 1 -0.000000127 0.000000642 0.000000803 39 1 -0.000000133 0.000001192 0.000000268 40 1 0.000000117 -0.000000876 -0.000000353 41 1 -0.000000157 0.000001382 0.000000216 42 1 -0.000000054 -0.000001465 0.000001577 43 1 0.000000276 -0.000001559 -0.000000850 44 1 -0.000000320 0.000000423 0.000002657 45 1 0.000000185 -0.000000971 -0.000000792 46 1 -0.000000062 0.000000946 -0.000000165 47 1 0.000000112 -0.000000300 -0.000000522 48 1 -0.000000178 0.000001636 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002657 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000044 Search for a local minimum. Step number 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= 4.55D-12 DEPred=-2.88D-12 R=-1.58D+00 Trust test=-1.58D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.11112441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94466 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13260 -0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79617 -0.00000 0.00000 0.00001 0.00001 -2.79617 D6 -0.71619 0.00000 0.00000 0.00001 0.00001 -0.71618 D7 1.40694 0.00000 0.00000 0.00001 0.00001 1.40695 D8 3.10187 0.00000 0.00000 0.00001 0.00001 3.10189 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 1.08933 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0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00001 -0.00001 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.265601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721298 2.571813 2 9 0 -3.563297 -1.081495 1.750268 3 9 0 -7.003163 -1.086591 -1.416422 4 8 0 -0.861112 0.262978 -1.266440 5 7 0 -2.108761 2.032585 0.713240 6 7 0 1.543372 -1.030792 0.240099 7 7 0 -1.804649 2.730415 -0.400569 8 7 0 -3.487906 3.731889 0.714474 9 7 0 8.626417 0.976693 -1.667250 10 6 0 -1.548771 -0.219178 -0.143094 11 6 0 -0.888396 -1.573960 0.260456 12 6 0 -1.411859 0.799733 1.011122 13 6 0 -3.027575 -0.455763 -0.472381 14 6 0 -0.801933 -2.522891 -0.935995 15 6 0 0.473202 -1.397068 0.874660 16 6 0 -3.961895 -0.872433 0.475519 17 6 0 -3.506035 -0.265244 -1.770074 18 6 0 2.642909 -0.977262 1.065331 19 6 0 -5.298930 -1.091072 0.190691 20 6 0 -4.839373 -0.472342 -2.107374 21 6 0 -3.115055 2.640427 1.360333 22 6 0 2.394469 -1.319101 2.371409 23 6 0 -5.715854 -0.882076 -1.115261 24 6 0 3.936035 -0.568145 0.499416 25 6 0 -2.661399 3.737618 -0.355519 26 6 0 5.118838 -0.609086 1.251252 27 6 0 3.995086 -0.122665 -0.828431 28 6 0 6.325085 -0.212482 0.699464 29 6 0 5.196961 0.275563 -1.390818 30 6 0 6.371517 0.234090 -0.628582 31 6 0 7.614800 0.643549 -1.201990 32 1 0 -1.536552 -2.017199 1.023378 33 1 0 -0.351199 1.024832 1.150429 34 1 0 -1.821685 0.405577 1.941197 35 1 0 -0.139630 -2.106803 -1.696430 36 1 0 -1.790452 -2.680110 -1.375167 37 1 0 -0.406742 -3.491436 -0.618860 38 1 0 -1.041916 1.220457 -1.327663 39 1 0 -2.795753 0.047101 -2.527379 40 1 0 -5.987952 -1.412707 0.962369 41 1 0 -5.199599 -0.321593 -3.118679 42 1 0 -3.531473 2.262221 2.283734 43 1 0 3.077075 -1.351435 3.208463 44 1 0 -2.680709 4.500092 -1.121990 45 1 0 5.103977 -0.961254 2.277584 46 1 0 3.079634 -0.093498 -1.408864 47 1 0 7.235625 -0.248722 1.287998 48 1 0 5.233688 0.620696 -2.418691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608818 4.267310 6.290359 0.000000 5 N 5.067128 3.590068 6.182224 2.933815 0.000000 6 N 2.560281 5.325528 8.705770 3.118500 4.790221 7 N 5.927977 4.716948 6.528863 2.779971 1.349082 8 N 7.147275 4.924146 6.333680 4.780943 2.188533 9 N 9.349037 12.825938 15.767176 9.522775 11.046524 10 C 3.857089 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359231 2.388828 3.834250 12 C 3.665070 2.951955 6.380742 2.403896 1.447180 13 C 5.008231 2.370381 4.134545 2.416750 2.905476 14 C 3.915690 4.113242 6.383496 2.806023 5.017981 15 C 1.748711 4.142414 7.825694 3.020009 4.295941 16 C 5.219830 1.351878 3.588121 3.733422 3.453947 17 C 6.246789 3.614188 3.609651 2.743772 3.660498 18 C 2.536636 6.244758 9.960811 4.387883 5.635736 19 C 6.524274 2.333409 2.342486 4.863220 4.495272 20 C 7.390014 4.108630 2.353020 4.132121 4.656905 21 C 5.947544 3.769041 6.059572 4.199102 1.341949 22 C 1.711967 5.994769 10.134950 5.131835 5.853410 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620245 11.117790 5.178960 6.584001 25 C 7.067938 5.335879 6.576429 4.017951 2.086814 26 C 4.704570 8.709286 12.421248 6.546684 7.714018 27 C 4.969549 8.043519 11.056056 4.891138 6.654232 28 C 6.078416 9.981957 13.523432 7.465404 8.727558 29 C 6.287437 9.404794 12.275958 6.059363 7.803062 30 C 6.763992 10.300011 13.462799 7.260759 8.772126 31 C 8.189152 11.689374 14.721556 8.484697 10.007256 32 H 2.771176 2.347681 6.058258 3.301317 4.101751 33 H 3.279909 3.887672 7.436091 2.584896 2.072613 34 H 3.390644 2.298053 6.351999 3.351414 2.058506 35 H 4.375467 4.965126 6.944589 2.514217 5.178659 36 H 4.786853 3.932797 5.450996 3.088246 5.164519 37 H 3.825521 4.624329 7.066269 3.836853 5.931793 38 H 5.200392 4.596738 6.392716 0.976322 2.441925 39 H 6.453560 4.490113 4.496863 2.319355 3.862087 40 H 6.927115 2.570884 2.606847 5.836095 5.194249 41 H 8.345643 5.192454 2.595332 4.753418 5.457017 42 H 5.849658 3.386153 6.079336 4.871502 2.131500 43 H 2.447903 6.803950 11.093733 6.175792 6.676124 44 H 8.004276 6.339002 7.069748 4.613560 3.127905 45 H 4.436944 8.684132 12.658761 7.045647 7.964536 46 H 4.894648 7.421912 10.131588 3.959398 5.995248 47 H 6.780631 10.840844 14.517540 8.505535 9.635988 48 H 7.110596 9.882541 12.395963 6.213069 8.106416 6 7 8 9 10 6 N 0.000000 7 N 5.076059 0.000000 8 N 6.944201 2.253803 0.000000 9 N 7.605097 10.653035 12.649923 0.000000 10 C 3.219767 2.971845 4.484038 10.357973 0.000000 11 C 2.491775 4.450182 5.925843 10.037607 1.560251 12 C 3.560715 2.423776 3.604929 10.390957 1.545683 13 C 4.661742 3.413566 4.376866 11.802337 1.533383 14 C 3.018279 5.374881 7.004340 10.083432 2.548245 15 C 1.296954 4.883741 6.482456 8.864026 2.551788 16 C 5.512573 4.289727 4.634819 12.902571 2.575383 17 C 5.488476 3.707322 4.706419 12.196286 2.545599 18 C 1.375811 5.972981 7.738611 6.862019 4.427772 19 C 6.842746 5.211848 5.178331 14.200102 3.864623 20 C 6.823630 4.730792 5.240692 13.550680 3.840645 21 C 6.036035 2.196824 1.321908 12.239135 3.590386 22 C 2.313000 6.458718 7.928447 7.772941 4.804342 23 C 7.386168 5.372002 5.440621 14.472749 4.330026 24 C 2.450739 6.681760 8.582042 5.392648 5.533325 25 C 6.385342 1.323068 1.352047 11.694364 4.115737 26 C 3.739549 7.862280 9.654442 4.830679 6.822993 27 C 2.824421 6.477658 8.557647 4.833366 5.586891 28 C 4.872928 8.715692 10.576062 3.508789 7.918810 29 C 4.208940 7.485281 9.581512 3.511291 6.877971 30 C 5.066115 8.551802 10.547352 2.591305 7.948089 31 C 6.461059 9.681080 11.682499 1.162248 9.264804 32 H 3.327529 4.963803 6.079081 10.931093 2.143289 33 H 2.940015 2.725275 4.166191 9.409528 2.157531 34 H 4.034910 3.299853 3.917333 11.068419 2.192959 35 H 2.782164 5.277330 7.149387 9.292598 2.821641 36 H 4.055085 5.497620 6.954257 11.043943 2.762716 37 H 3.255076 6.380692 7.965412 10.132189 3.498322 38 H 3.769578 1.929051 4.057152 9.677366 1.932008 39 H 5.258212 3.564517 4.956446 11.492169 2.703828 40 H 7.575512 6.043434 5.725256 15.040077 4.727885 41 H 7.566506 5.313056 5.835552 13.962482 4.710960 42 H 6.385486 3.225928 2.150441 12.848235 3.997241 43 H 3.356523 7.315589 8.669437 7.745189 5.823520 44 H 7.091462 2.102305 2.148093 11.855916 4.950862 45 H 4.102937 8.278287 9.914099 5.632489 7.118245 46 H 2.440840 5.731262 7.891434 5.654987 4.800010 47 H 5.840502 9.667112 11.452873 3.488472 8.900252 48 H 4.838906 7.619837 9.775605 3.493137 7.203157 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072692 0.000000 15 C 1.504156 2.897932 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834285 4.483820 17 C 3.561998 3.640714 1.396149 3.620059 4.910191 18 C 3.670693 4.427392 5.898382 4.273314 2.218157 19 C 4.437438 4.399724 2.449967 4.852062 5.820563 20 C 4.736074 4.805314 2.440510 4.677371 6.162069 21 C 4.891707 2.531991 3.599011 6.106022 5.423360 22 C 3.911302 4.563768 6.183127 4.754473 2.436720 23 C 5.067114 5.086684 2.796763 5.183727 6.521458 24 C 4.933954 5.543726 7.031989 5.322572 3.580381 25 C 5.633456 3.472783 4.210960 6.556564 6.140363 26 C 6.164375 6.685241 8.328173 6.595622 4.727015 27 C 5.209639 5.785312 7.039566 5.365077 4.114400 28 C 7.353955 7.809098 9.428926 7.668579 5.973146 29 C 6.571074 7.051282 8.307909 6.635129 5.499453 30 C 7.534307 7.974305 9.425669 7.691153 6.301630 31 C 8.908448 9.295313 10.723850 8.996583 7.712264 32 H 1.094813 2.819717 2.626504 2.152796 2.108504 33 H 2.798991 1.093196 3.462464 4.140370 2.573186 34 H 2.759436 1.090117 2.832214 4.230136 3.107014 35 H 2.161937 4.171013 3.544637 1.090888 2.736748 36 H 2.170837 4.236391 2.700596 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217834 2.404950 2.735701 3.771425 3.741289 39 H 3.746716 3.873320 2.128294 3.621144 4.934122 40 H 5.150161 5.083099 3.426089 5.633036 6.461769 41 H 5.619026 5.714858 3.426162 5.380454 7.020262 42 H 5.078956 2.872486 3.903526 6.380779 5.604757 43 H 4.946234 5.441173 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010270 7.272323 6.979274 45 H 6.352381 6.867396 8.598835 6.902577 4.858210 46 H 4.552324 5.179547 6.189203 4.603490 3.702332 47 H 8.295288 8.715211 10.415136 8.644092 6.871674 48 H 7.033794 7.480573 8.555428 6.964858 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631916 6.808525 0.000000 19 C 1.384410 2.782277 7.990667 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720245 4.288967 6.806530 4.479002 4.968661 22 C 6.648104 7.285496 1.372740 7.999745 8.550145 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903826 7.786317 1.469629 9.254909 9.154906 25 C 4.861531 4.328658 7.237720 5.529119 5.053348 26 C 9.117611 9.145222 2.510049 10.482700 10.510235 27 C 8.097901 7.561339 2.478922 9.399743 8.933400 28 C 10.310560 10.136682 3.778513 11.668269 11.514816 29 C 9.417312 8.728027 3.758380 10.701990 10.089639 30 C 10.450974 9.955822 4.270741 11.773980 11.330046 31 C 11.795428 11.172359 5.699778 13.103927 12.536801 32 H 2.737322 3.840779 4.307101 3.963152 4.805915 33 H 4.134277 4.488500 3.602819 5.466095 5.744433 34 H 2.891716 4.130445 4.755206 4.170787 5.125243 35 H 4.566261 3.837896 4.079915 5.586708 4.992787 36 H 3.377558 2.988437 5.339514 4.157688 3.834878 37 H 4.549281 4.619441 4.296271 5.509140 5.565862 38 H 4.019693 2.911171 4.912670 5.076488 4.230153 39 H 3.350049 1.084237 6.598177 3.866425 2.150025 40 H 2.152632 3.865596 8.642453 1.083369 3.409815 41 H 3.841041 2.165656 8.912955 3.399102 1.084079 42 H 3.644305 4.777247 7.078259 4.330047 5.335753 43 H 7.566078 8.324842 2.218450 8.906863 9.576068 44 H 5.749565 4.879509 7.945231 6.311841 5.509620 45 H 9.243667 9.539407 2.743477 10.610959 10.878286 46 H 7.330810 6.597803 2.663345 8.588018 7.958775 47 H 11.244269 11.168497 4.655468 12.610658 12.545283 48 H 9.755236 8.808425 4.626447 10.985220 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029984 8.838846 0.000000 24 C 7.794483 2.538645 9.791051 0.000000 25 C 2.086571 7.652996 5.590033 7.924433 0.000000 26 C 8.852583 3.030026 11.093487 1.402127 9.055807 27 C 7.935960 3.772586 9.744811 1.401826 7.709360 28 C 9.883930 4.412453 12.195318 2.423649 9.872850 29 C 9.069235 4.954924 10.977504 2.423791 8.649364 30 C 9.987056 5.218166 12.148548 2.801345 9.692412 31 C 11.210835 6.623672 13.417951 4.230402 10.765224 32 H 4.929370 4.213959 4.829994 5.685375 6.023666 33 H 3.208287 3.810972 6.127738 4.619715 3.868347 34 H 2.646651 4.575539 5.115128 6.014832 4.133100 35 H 6.382252 4.856896 5.738640 4.878550 6.504968 36 H 6.127450 5.779510 4.325420 6.384912 6.556330 37 H 6.989414 4.637621 5.936484 5.353119 7.577074 38 H 3.679611 5.651658 5.129469 5.596187 3.147044 39 H 4.684186 7.266570 3.374083 7.406550 4.284267 40 H 4.983955 8.500538 2.161516 9.970613 6.271254 41 H 5.760246 9.423691 2.143443 9.829099 5.527631 42 H 1.081255 6.924619 5.119696 8.182813 3.146343 43 H 7.595592 1.080581 9.809714 2.947930 8.457571 44 H 3.131922 8.474921 6.178987 8.491012 1.081304 45 H 9.020307 2.734646 11.339595 2.163448 9.450592 46 H 7.315529 4.032619 8.835647 2.144818 6.981865 47 H 10.746580 5.075064 13.187782 3.407519 10.795515 48 H 9.384127 5.896527 11.128779 3.407725 8.735232 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133308 8.072623 7.511677 8.386586 33 H 5.709743 4.911500 6.804931 6.148286 6.998933 34 H 7.048151 6.464109 8.264004 7.770497 8.588465 35 H 6.211560 4.667559 7.149916 5.852202 7.001080 36 H 7.676295 6.349165 8.732423 7.586843 8.698718 37 H 6.506712 5.546948 7.603092 6.796153 7.734626 38 H 6.924805 5.236850 7.774012 6.310341 7.511367 39 H 8.794851 7.002196 9.678305 8.076351 9.363720 40 H 11.139572 10.224101 12.374189 11.553789 12.569788 41 H 11.209331 9.477713 12.141188 10.556067 11.849054 42 H 9.172694 8.486598 10.285222 9.676503 10.519701 43 H 2.924133 4.318464 4.259326 5.319251 5.300015 44 H 9.621274 8.125411 10.326198 8.942964 10.019233 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314830 3.267286 0.000000 34 H 9.949046 2.606442 1.780764 0.000000 35 H 8.242578 3.058884 4.237511 4.730083 0.000000 36 H 9.976746 2.501386 4.709212 4.529979 1.776824 37 H 9.043411 2.479272 4.850788 4.872645 1.774744 38 H 8.676829 4.031684 2.579981 3.457964 3.467097 39 H 10.511519 4.295905 4.523061 4.587537 3.519200 40 H 13.926504 4.492672 6.144099 4.649951 6.461722 41 H 12.992845 5.783566 6.598873 6.127106 5.550950 42 H 11.790241 4.886885 3.595783 2.547123 6.814298 43 H 6.634983 5.148145 4.651367 5.356389 5.914030 44 H 10.994400 6.956061 4.761086 5.185180 7.101980 45 H 4.581163 6.839932 5.913879 7.067261 6.678359 46 H 4.599323 5.561078 4.423941 5.957761 3.807853 47 H 2.672071 8.952575 7.694203 9.104374 8.170291 48 H 2.674057 8.040054 6.640249 8.296577 6.069058 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972025 4.807056 0.000000 39 H 3.126645 4.676652 2.427350 0.000000 40 H 4.968842 6.162086 6.053187 4.949699 0.000000 41 H 4.497191 6.266457 4.782466 2.502807 4.297323 42 H 6.391036 7.161953 4.508365 5.347415 4.613609 43 H 6.816734 5.600445 6.645085 8.327419 9.339348 44 H 7.239611 8.323977 3.672050 4.670919 7.088273 45 H 7.989380 6.720062 7.451823 9.301085 11.178752 46 H 5.514474 4.932029 4.326690 5.982559 9.464892 47 H 9.719781 8.518044 8.804422 10.736534 13.278700 48 H 7.830888 7.208570 6.397910 8.050637 11.895020 41 42 43 44 45 41 H 0.000000 42 H 6.216494 0.000000 43 H 10.468841 7.588580 0.000000 44 H 5.794844 4.163030 9.281448 0.000000 45 H 11.648712 9.217474 2.264312 10.098750 0.000000 46 H 8.457020 7.930411 4.785617 7.373257 4.294283 47 H 13.193138 11.100753 4.711443 11.255796 2.455789 48 H 10.499112 10.081441 6.340753 8.908918 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757865 0.0627448 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6985698972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3433 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000363 -0.000001265 -0.000000688 2 9 0.000000166 -0.000001196 -0.000000214 3 9 -0.000000107 0.000000351 -0.000000201 4 8 0.000000001 0.000000663 0.000000427 5 7 -0.000000027 -0.000000241 0.000001382 6 7 -0.000000099 -0.000000097 -0.000000548 7 7 -0.000000274 -0.000000015 0.000001723 8 7 -0.000000272 -0.000000877 0.000002486 9 7 -0.000000276 0.000001334 0.000000138 10 6 -0.000000218 0.000000045 -0.000000114 11 6 0.000000183 -0.000000417 -0.000000899 12 6 0.000000072 -0.000000791 0.000000620 13 6 -0.000000065 -0.000000007 0.000000244 14 6 -0.000000032 0.000000599 -0.000001169 15 6 0.000000118 -0.000000330 -0.000000982 16 6 0.000000300 -0.000000320 -0.000000667 17 6 -0.000000023 0.000000751 0.000000224 18 6 0.000000393 -0.000000343 -0.000000473 19 6 -0.000000090 -0.000000449 -0.000000348 20 6 0.000000055 0.000000910 -0.000000038 21 6 -0.000000282 -0.000000803 0.000001483 22 6 0.000000047 -0.000001215 -0.000000933 23 6 -0.000000033 0.000000174 0.000000323 24 6 -0.000000029 -0.000000067 -0.000000517 25 6 0.000000006 0.000000086 0.000002132 26 6 -0.000000036 -0.000000353 -0.000000601 27 6 -0.000000007 0.000000573 -0.000000115 28 6 0.000000063 0.000000009 -0.000000511 29 6 -0.000000211 0.000001042 -0.000000191 30 6 -0.000000195 0.000000622 -0.000000016 31 6 0.000000275 0.000001199 -0.000000256 32 1 0.000000181 -0.000000665 -0.000000924 33 1 0.000000057 -0.000000686 0.000000588 34 1 0.000000125 -0.000001067 0.000000372 35 1 0.000000018 0.000000874 -0.000001100 36 1 0.000000090 0.000000612 -0.000001312 37 1 0.000000196 0.000000250 -0.000001853 38 1 -0.000000221 0.000000644 0.000000725 39 1 -0.000000208 0.000001220 0.000000201 40 1 0.000000172 -0.000000861 -0.000000358 41 1 -0.000000178 0.000001392 0.000000150 42 1 0.000000085 -0.000001460 0.000001405 43 1 0.000000220 -0.000001631 -0.000000885 44 1 -0.000000380 0.000000510 0.000002666 45 1 0.000000220 -0.000000935 -0.000000747 46 1 -0.000000101 0.000000931 -0.000000214 47 1 0.000000108 -0.000000289 -0.000000486 48 1 -0.000000149 0.000001584 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000071 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= -1.77D-11 DEPred=-3.27D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-9.75841788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40513 0.59487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 -0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 -0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 -0.00000 0.00000 0.00000 2.64717 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.593291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721244 2.571823 2 9 0 -3.563305 -1.081510 1.750256 3 9 0 -7.003145 -1.086615 -1.416463 4 8 0 -0.861109 0.263018 -1.266416 5 7 0 -2.108796 2.032588 0.713273 6 7 0 1.543381 -1.030780 0.240099 7 7 0 -1.804681 2.730438 -0.400523 8 7 0 -3.487978 3.731862 0.714506 9 7 0 8.626447 0.976597 -1.667286 10 6 0 -1.548772 -0.219158 -0.143081 11 6 0 -0.888388 -1.573939 0.260458 12 6 0 -1.411879 0.799742 1.011146 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801918 -2.522860 -0.936000 15 6 0 0.473209 -1.397040 0.874663 16 6 0 -3.961895 -0.872441 0.475505 17 6 0 -3.506023 -0.265227 -1.770079 18 6 0 2.642918 -0.977241 1.065332 19 6 0 -5.298926 -1.091092 0.190664 20 6 0 -4.839356 -0.472336 -2.107391 21 6 0 -3.115114 2.640400 1.360356 22 6 0 2.394473 -1.319058 2.371415 23 6 0 -5.715841 -0.882089 -1.115289 24 6 0 3.936047 -0.568144 0.499411 25 6 0 -2.661453 3.737622 -0.355474 26 6 0 5.118844 -0.609050 1.251259 27 6 0 3.995109 -0.122722 -0.828455 28 6 0 6.325095 -0.212470 0.699462 29 6 0 5.196988 0.275481 -1.390851 30 6 0 6.371539 0.234043 -0.628603 31 6 0 7.614827 0.643475 -1.202020 32 1 0 -1.536540 -2.017188 1.023376 33 1 0 -0.351222 1.024854 1.150459 34 1 0 -1.821703 0.405573 1.941216 35 1 0 -0.139621 -2.106759 -1.696433 36 1 0 -1.790436 -2.680086 -1.375170 37 1 0 -0.406716 -3.491403 -0.618873 38 1 0 -1.041925 1.220495 -1.327632 39 1 0 -2.795738 0.047132 -2.527375 40 1 0 -5.987951 -1.412741 0.962334 41 1 0 -5.199574 -0.321582 -3.118698 42 1 0 -3.531538 2.262173 2.283746 43 1 0 3.077078 -1.351386 3.208470 44 1 0 -2.680767 4.500106 -1.121935 45 1 0 5.103976 -0.961170 2.277607 46 1 0 3.079661 -0.093581 -1.408897 47 1 0 7.235630 -0.248683 1.288006 48 1 0 5.233723 0.620569 -2.418738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067102 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325542 8.705770 3.118505 4.790252 7 N 5.927950 4.716943 6.528863 2.779975 1.349082 8 N 7.147250 4.924124 6.333652 4.780939 2.188533 9 N 9.349039 12.825969 15.767178 9.522794 11.046611 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665046 2.951953 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915703 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244774 9.960813 4.387880 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947521 3.769020 6.059550 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131821 5.853409 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620265 11.117792 5.178965 6.584046 25 C 7.067912 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546681 7.714043 27 C 4.969550 8.043547 11.056059 4.891161 6.654317 28 C 6.078417 9.981977 13.523433 7.465407 8.727600 29 C 6.287438 9.404825 12.275961 6.059388 7.803156 30 C 6.763993 10.300038 13.462801 7.260774 8.772199 31 C 8.189153 11.689403 14.721559 8.484714 10.007338 32 H 2.771179 2.347685 6.058263 3.301317 4.101747 33 H 3.279881 3.887673 7.436092 2.584892 2.072613 34 H 3.390621 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965120 6.944568 2.514220 5.178661 36 H 4.786863 3.932785 5.450981 3.088258 5.164518 37 H 3.825542 4.624329 7.066260 3.836856 5.931793 38 H 5.200371 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849638 3.386124 6.079308 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175777 6.676119 44 H 8.004250 6.338990 7.069734 4.613562 3.127905 45 H 4.436945 8.684143 12.658762 7.045635 7.964534 46 H 4.894649 7.421944 10.131592 3.959436 5.995356 47 H 6.780631 10.840862 14.517541 8.505533 9.636016 48 H 7.110597 9.882575 12.395966 6.213104 8.106533 6 7 8 9 10 6 N 0.000000 7 N 5.076089 0.000000 8 N 6.944235 2.253803 0.000000 9 N 7.605097 10.653126 12.650048 0.000000 10 C 3.219778 2.971847 4.484030 10.357998 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560743 2.423776 3.604928 10.391019 1.545683 13 C 4.661748 3.413566 4.376848 11.802354 1.533383 14 C 3.018268 5.374886 7.004329 10.083405 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289725 4.634795 12.902592 2.575382 17 C 5.488476 3.707325 4.706401 12.196292 2.545599 18 C 1.375811 5.973002 7.738644 6.862019 4.427778 19 C 6.842752 5.211846 5.178303 14.200117 3.864622 20 C 6.823628 4.730794 5.240669 13.550681 3.840644 21 C 6.036068 2.196824 1.321908 12.239245 3.590379 22 C 2.313000 6.458711 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440594 14.472755 4.330026 24 C 2.450739 6.681802 8.582101 5.392649 5.533338 25 C 6.385374 1.323068 1.352047 11.694478 4.115735 26 C 3.739550 7.862300 9.654481 4.830679 6.822999 27 C 2.824420 6.477747 8.557753 4.833367 5.586919 28 C 4.872929 8.715729 10.576123 3.508789 7.918820 29 C 4.208938 7.485381 9.581635 3.511292 6.878000 30 C 5.066115 8.551876 10.547452 2.591305 7.948110 31 C 6.461059 9.681164 11.682614 1.162248 9.264828 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940052 2.725272 4.166196 9.409600 2.157531 34 H 4.034936 3.299853 3.917332 11.068478 2.192961 35 H 2.782155 5.277337 7.149379 9.292572 2.821640 36 H 4.055076 5.497628 6.954241 11.043918 2.762719 37 H 3.255054 6.380697 7.965402 10.132139 3.498323 38 H 3.769592 1.929056 4.057151 9.677410 1.932008 39 H 5.258209 3.564523 4.956433 11.492170 2.703829 40 H 7.575519 6.043430 5.725227 15.040095 4.727884 41 H 7.566500 5.313059 5.835531 13.962476 4.710960 42 H 6.385518 3.225927 2.150441 12.848345 3.997230 43 H 3.356522 7.315578 8.669441 7.745193 5.823515 44 H 7.091493 2.102306 2.148093 11.856038 4.950860 45 H 4.102940 8.278278 9.914106 5.632489 7.118242 46 H 2.440837 5.731379 7.891561 5.654987 4.800048 47 H 5.840503 9.667136 11.452921 3.488472 8.900259 48 H 4.838904 7.619965 9.775757 3.493138 7.203194 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640715 1.396149 3.620051 4.910188 18 C 3.670694 4.427412 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820567 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183126 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543762 7.031997 5.322559 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164376 6.685260 8.328177 6.595620 4.727016 27 C 5.209636 5.785377 7.039584 5.365044 4.114399 28 C 7.353955 7.809129 9.428933 7.668569 5.973146 29 C 6.571071 7.051352 8.307928 6.635095 5.499452 30 C 7.534306 7.974358 9.425682 7.691130 6.301630 31 C 8.908447 9.295372 10.723866 8.996557 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746714 3.873322 2.128294 3.621139 4.934117 40 H 5.150161 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903504 6.380762 5.604762 43 H 4.946233 5.441169 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352385 6.867394 8.598834 6.902588 4.858213 46 H 4.552320 5.179630 6.189226 4.603443 3.702330 47 H 8.295289 8.715231 10.415140 8.644088 6.871675 48 H 7.033790 7.480657 8.555452 6.964813 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806562 4.478978 4.968642 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903838 7.786318 1.469629 9.254919 9.154905 25 C 4.861518 4.328649 7.237746 5.529105 5.053337 26 C 9.117621 9.145219 2.510049 10.482708 10.510231 27 C 8.097920 7.561346 2.478921 9.399757 8.933402 28 C 10.310572 10.136681 3.778513 11.668278 11.514813 29 C 9.417333 8.728034 3.758380 10.702006 10.089641 30 C 10.450991 9.955825 4.270742 11.773993 11.330046 31 C 11.795448 11.172364 5.699779 13.103942 12.536801 32 H 2.737326 3.840784 4.307101 3.963156 4.805919 33 H 4.134278 4.488499 3.602846 5.466096 5.744433 34 H 2.891722 4.130450 4.755227 4.170793 5.125248 35 H 4.566250 3.837880 4.079912 5.586693 4.992767 36 H 3.377546 2.988433 5.339510 4.157673 3.834868 37 H 4.549278 4.619436 4.296257 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076487 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644276 4.777227 7.078294 4.330016 5.335729 43 H 7.566084 8.324836 2.218450 8.906870 9.576065 44 H 5.749554 4.879502 7.945256 6.311827 5.509611 45 H 9.243672 9.539401 2.743478 10.610965 10.878281 46 H 7.330833 6.597814 2.663345 8.588035 7.958780 47 H 11.244279 11.168494 4.655468 12.610666 12.545279 48 H 9.755261 8.808437 4.626447 10.985238 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794539 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590020 7.924484 0.000000 26 C 8.852621 3.030026 11.093489 1.402127 9.055837 27 C 7.936057 3.772588 9.744817 1.401826 7.709461 28 C 9.883987 4.412454 12.195321 2.423649 9.872901 29 C 9.069345 4.954925 10.977511 2.423791 8.649482 30 C 9.987146 5.218168 12.148553 2.801346 9.692503 31 C 11.210937 6.623674 13.417957 4.230403 10.765329 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810971 6.127738 4.619760 3.868348 34 H 2.646651 4.575540 5.115135 6.014866 4.133100 35 H 6.382244 4.856902 5.738621 4.878539 6.504967 36 H 6.127434 5.779512 4.325406 6.384901 6.556327 37 H 6.989405 4.637625 5.936477 5.353092 7.577072 38 H 3.679610 5.651646 5.129468 5.596205 3.147045 39 H 4.684175 7.266561 3.374083 7.406546 4.284262 40 H 4.983930 8.500548 2.161516 9.970625 6.271238 41 H 5.760229 9.423686 2.143443 9.829093 5.527622 42 H 1.081255 6.924631 5.119667 8.182871 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457566 44 H 3.131922 8.474918 6.178975 8.491063 1.081304 45 H 9.020315 2.734646 11.339595 2.163448 9.450590 46 H 7.315645 4.032621 8.835655 2.144818 6.981992 47 H 10.746624 5.075064 13.187783 3.407519 10.795551 48 H 9.384261 5.896529 11.128787 3.407726 8.735381 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709766 4.911581 6.804967 6.148370 6.998997 34 H 7.048170 6.464169 8.264034 7.770561 8.588516 35 H 6.211561 4.667525 7.149910 5.852167 7.001059 36 H 7.676293 6.349137 8.732415 7.586813 8.698698 37 H 6.506702 5.546891 7.603071 6.796092 7.734583 38 H 6.924809 5.236900 7.774026 6.310395 7.511402 39 H 8.794843 7.002199 9.678299 8.076355 9.363719 40 H 11.139582 10.224116 12.374201 11.553806 12.569803 41 H 11.209323 9.477709 12.141180 10.556062 11.849048 42 H 9.172735 8.486692 10.285282 9.676610 10.519792 43 H 2.924133 4.318467 4.259327 5.319255 5.300018 44 H 9.621303 8.125515 10.326249 8.943087 10.019327 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314898 3.267284 0.000000 34 H 9.949102 2.606438 1.780764 0.000000 35 H 8.242554 3.058884 4.237520 4.730085 0.000000 36 H 9.976723 2.501385 4.709217 4.529977 1.776824 37 H 9.043364 2.479274 4.850793 4.872645 1.774743 38 H 8.676870 4.031684 2.579977 3.457965 3.467100 39 H 10.511520 4.295909 4.523059 4.587541 3.519186 40 H 13.926522 4.492676 6.144100 4.649956 6.461707 41 H 12.992839 5.783570 6.598872 6.127112 5.550929 42 H 11.790343 4.886868 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651361 5.356388 5.914036 44 H 10.994511 6.956058 4.761086 5.185180 7.101982 45 H 4.581163 6.839936 5.913876 7.067261 6.678374 46 H 4.599323 5.561073 4.424043 5.957834 3.807801 47 H 2.672071 8.952576 7.694228 9.104396 8.170291 48 H 2.674057 8.040049 6.640348 8.296654 6.069010 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508361 5.347401 4.613576 43 H 6.816737 5.600451 6.645071 8.327409 9.339359 44 H 7.239612 8.323978 3.672052 4.670916 7.088258 45 H 7.989391 6.720074 7.451812 9.301075 11.178761 46 H 5.514435 4.931953 4.326762 5.982567 9.464909 47 H 9.719779 8.518032 8.804428 10.736526 13.278712 48 H 7.830848 7.208494 6.397982 8.050645 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794836 4.163030 9.281441 0.000000 45 H 11.648705 9.217488 2.264308 10.098745 0.000000 46 H 8.457017 7.930520 4.785620 7.373388 4.294283 47 H 13.193129 11.100802 4.711443 11.255832 2.455789 48 H 10.499109 10.081569 6.340757 8.909078 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978548759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3447 3151. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3364 1632. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000237 -0.000001342 -0.000000934 2 9 0.000000149 -0.000001151 -0.000000405 3 9 -0.000000008 0.000000363 -0.000000116 4 8 -0.000000082 0.000000645 0.000000257 5 7 0.000000133 -0.000000600 0.000001116 6 7 0.000000032 -0.000000003 -0.000000561 7 7 -0.000000295 0.000000104 0.000001737 8 7 -0.000000122 -0.000000413 0.000002129 9 7 -0.000000138 0.000001425 0.000000069 10 6 0.000000029 0.000000005 -0.000000005 11 6 0.000000126 -0.000000201 -0.000000705 12 6 -0.000000035 -0.000000595 0.000000573 13 6 0.000000018 0.000000075 0.000000006 14 6 0.000000086 0.000000437 -0.000001254 15 6 0.000000129 -0.000000517 -0.000000772 16 6 0.000000082 -0.000000529 -0.000000019 17 6 -0.000000155 0.000000750 0.000000022 18 6 0.000000130 -0.000000456 -0.000000603 19 6 0.000000083 -0.000000410 -0.000000219 20 6 -0.000000101 0.000000860 0.000000091 21 6 -0.000000103 -0.000000950 0.000001692 22 6 0.000000233 -0.000001166 -0.000000856 23 6 -0.000000037 0.000000287 -0.000000168 24 6 0.000000037 -0.000000058 -0.000000482 25 6 -0.000000296 -0.000000004 0.000002293 26 6 0.000000131 -0.000000401 -0.000000593 27 6 -0.000000023 0.000000690 -0.000000268 28 6 0.000000062 -0.000000027 -0.000000464 29 6 -0.000000090 0.000001056 -0.000000095 30 6 -0.000000052 0.000000698 -0.000000187 31 6 -0.000000190 0.000001033 -0.000000018 32 1 0.000000157 -0.000000634 -0.000000965 33 1 0.000000008 -0.000000661 0.000000626 34 1 0.000000076 -0.000001183 0.000000407 35 1 0.000000028 0.000000914 -0.000001101 36 1 0.000000058 0.000000637 -0.000001301 37 1 0.000000154 0.000000316 -0.000001821 38 1 -0.000000165 0.000000633 0.000000777 39 1 -0.000000148 0.000001203 0.000000248 40 1 0.000000123 -0.000000872 -0.000000352 41 1 -0.000000161 0.000001384 0.000000203 42 1 -0.000000029 -0.000001483 0.000001575 43 1 0.000000260 -0.000001575 -0.000000860 44 1 -0.000000325 0.000000418 0.000002685 45 1 0.000000187 -0.000000958 -0.000000773 46 1 -0.000000081 0.000000940 -0.000000180 47 1 0.000000073 -0.000000299 -0.000000519 48 1 -0.000000185 0.000001614 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002685 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000030 Search for a local minimum. Step number 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= -2.73D-12 DEPred=-4.59D-11 R= 5.94D-02 Trust test= 5.94D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.49081537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73500 0.26500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61616 0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 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3.14081 D98 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00276 -0.00000 -0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 -0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 -0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 -0.00000 0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 -0.00000 0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000013 0.000004 NO Predicted change in Energy=-5.012114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721259 2.571820 2 9 0 -3.563303 -1.081505 1.750259 3 9 0 -7.003149 -1.086609 -1.416452 4 8 0 -0.861109 0.263007 -1.266423 5 7 0 -2.108786 2.032587 0.713264 6 7 0 1.543379 -1.030783 0.240099 7 7 0 -1.804672 2.730432 -0.400536 8 7 0 -3.487959 3.731869 0.714497 9 7 0 8.626439 0.976625 -1.667276 10 6 0 -1.548772 -0.219163 -0.143085 11 6 0 -0.888390 -1.573944 0.260458 12 6 0 -1.411873 0.799740 1.011139 13 6 0 -3.027572 -0.455755 -0.472382 14 6 0 -0.801923 -2.522868 -0.935998 15 6 0 0.473207 -1.397048 0.874662 16 6 0 -3.961895 -0.872438 0.475509 17 6 0 -3.506026 -0.265232 -1.770078 18 6 0 2.642916 -0.977247 1.065332 19 6 0 -5.298927 -1.091086 0.190672 20 6 0 -4.839360 -0.472339 -2.107386 21 6 0 -3.115098 2.640407 1.360350 22 6 0 2.394472 -1.319071 2.371413 23 6 0 -5.715844 -0.882085 -1.115281 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661439 3.737620 -0.355486 26 6 0 5.118843 -0.609060 1.251257 27 6 0 3.995103 -0.122706 -0.828448 28 6 0 6.325092 -0.212474 0.699462 29 6 0 5.196981 0.275504 -1.390842 30 6 0 6.371533 0.234056 -0.628598 31 6 0 7.614819 0.643496 -1.202012 32 1 0 -1.536544 -2.017190 1.023377 33 1 0 -0.351215 1.024848 1.150450 34 1 0 -1.821697 0.405575 1.941211 35 1 0 -0.139624 -2.106771 -1.696432 36 1 0 -1.790441 -2.680093 -1.375169 37 1 0 -0.406723 -3.491412 -0.618869 38 1 0 -1.041923 1.220484 -1.327641 39 1 0 -2.795742 0.047123 -2.527377 40 1 0 -5.987951 -1.412731 0.962344 41 1 0 -5.199580 -0.321586 -3.118693 42 1 0 -3.531520 2.262186 2.283742 43 1 0 3.077077 -1.351401 3.208468 44 1 0 -2.680752 4.500102 -1.121950 45 1 0 5.103977 -0.961194 2.277600 46 1 0 3.079653 -0.093558 -1.408888 47 1 0 7.235629 -0.248695 1.288003 48 1 0 5.233713 0.620605 -2.418725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067109 3.590063 6.182223 2.933815 0.000000 6 N 2.560281 5.325538 8.705769 3.118503 4.790243 7 N 5.927958 4.716944 6.528863 2.779974 1.349082 8 N 7.147258 4.924129 6.333660 4.780940 2.188533 9 N 9.349039 12.825960 15.767177 9.522788 11.046586 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665053 2.951954 6.380743 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113239 6.383486 2.806026 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244770 9.960812 4.387881 5.635754 19 C 6.524277 2.333409 2.342486 4.863221 4.495269 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947527 3.769024 6.059556 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131825 5.853410 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620260 11.117791 5.178963 6.584034 25 C 7.067920 5.335868 6.576419 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546682 7.714036 27 C 4.969549 8.043539 11.056058 4.891155 6.654293 28 C 6.078417 9.981972 13.523433 7.465406 8.727588 29 C 6.287438 9.404816 12.275960 6.059380 7.803129 30 C 6.763993 10.300030 13.462800 7.260769 8.772178 31 C 8.189153 11.689395 14.721557 8.484709 10.007315 32 H 2.771178 2.347684 6.058261 3.301317 4.101748 33 H 3.279889 3.887673 7.436093 2.584892 2.072613 34 H 3.390627 2.298055 6.352005 3.351413 2.058506 35 H 4.375477 4.965122 6.944573 2.514219 5.178661 36 H 4.786860 3.932789 5.450984 3.088255 5.164519 37 H 3.825536 4.624330 7.066262 3.836855 5.931793 38 H 5.200377 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319356 3.862089 40 H 6.927119 2.570883 2.606847 5.836095 5.194245 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849643 3.386130 6.079316 4.871497 2.131499 43 H 2.447902 6.803960 11.093736 6.175781 6.676121 44 H 8.004257 6.338992 7.069738 4.613561 3.127905 45 H 4.436945 8.684141 12.658762 7.045638 7.964535 46 H 4.894649 7.421935 10.131590 3.959425 5.995325 47 H 6.780631 10.840857 14.517541 8.505533 9.636008 48 H 7.110597 9.882565 12.395964 6.213094 8.106500 6 7 8 9 10 6 N 0.000000 7 N 5.076081 0.000000 8 N 6.944225 2.253803 0.000000 9 N 7.605097 10.653100 12.650013 0.000000 10 C 3.219775 2.971847 4.484032 10.357991 0.000000 11 C 2.491774 4.450184 5.925839 10.037606 1.560251 12 C 3.560735 2.423776 3.604929 10.391001 1.545683 13 C 4.661746 3.413566 4.376852 11.802349 1.533383 14 C 3.018271 5.374885 7.004332 10.083413 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512579 4.289725 4.634801 12.902585 2.575382 17 C 5.488476 3.707324 4.706406 12.196289 2.545599 18 C 1.375811 5.972996 7.738635 6.862019 4.427777 19 C 6.842750 5.211846 5.178310 14.200113 3.864622 20 C 6.823628 4.730794 5.240675 13.550680 3.840644 21 C 6.036058 2.196824 1.321908 12.239214 3.590380 22 C 2.313000 6.458714 7.928453 7.772942 4.804339 23 C 7.386168 5.372002 5.440601 14.472753 4.330026 24 C 2.450739 6.681791 8.582085 5.392648 5.533334 25 C 6.385365 1.323068 1.352047 11.694446 4.115735 26 C 3.739550 7.862295 9.654471 4.830679 6.822997 27 C 2.824420 6.477723 8.557724 4.833367 5.586911 28 C 4.872928 8.715719 10.576107 3.508789 7.918817 29 C 4.208938 7.485354 9.581601 3.511291 6.877992 30 C 5.066115 8.551855 10.547425 2.591305 7.948104 31 C 6.461059 9.681141 11.682582 1.162248 9.264821 32 H 3.327528 4.963803 6.079072 10.931091 2.143289 33 H 2.940041 2.725273 4.166195 9.409579 2.157530 34 H 4.034928 3.299853 3.917332 11.068461 2.192960 35 H 2.782158 5.277335 7.149381 9.292580 2.821640 36 H 4.055079 5.497626 6.954245 11.043925 2.762718 37 H 3.255061 6.380695 7.965405 10.132153 3.498323 38 H 3.769589 1.929055 4.057151 9.677398 1.932008 39 H 5.258210 3.564522 4.956436 11.492169 2.703829 40 H 7.575516 6.043431 5.725233 15.040090 4.727884 41 H 7.566501 5.313059 5.835537 13.962477 4.710960 42 H 6.385509 3.225927 2.150441 12.848314 3.997233 43 H 3.356522 7.315582 8.669442 7.745192 5.823517 44 H 7.091484 2.102305 2.148093 11.856004 4.950860 45 H 4.102939 8.278281 9.914105 5.632489 7.118243 46 H 2.440838 5.731346 7.891526 5.654987 4.800037 47 H 5.840503 9.667130 11.452909 3.488472 8.900257 48 H 4.838904 7.619929 9.775715 3.493138 7.203183 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670694 4.427407 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852055 5.820566 20 C 4.736072 4.805315 2.440510 4.677363 6.162067 21 C 4.891702 2.531991 3.598998 6.106014 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543752 7.031995 5.322562 3.580381 25 C 5.633455 3.472783 4.210952 6.556563 6.140365 26 C 6.164376 6.685254 8.328175 6.595620 4.727016 27 C 5.209636 5.785359 7.039578 5.365053 4.114399 28 C 7.353955 7.809120 9.428931 7.668572 5.973146 29 C 6.571072 7.051332 8.307922 6.635104 5.499452 30 C 7.534306 7.974343 9.425678 7.691137 6.301630 31 C 8.908447 9.295355 10.723861 8.996564 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832217 4.230136 3.107018 35 H 2.161937 4.171015 3.544629 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771428 3.741288 39 H 3.746714 3.873322 2.128294 3.621140 4.934118 40 H 5.150161 5.083099 3.426089 5.633028 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078948 2.872485 3.903510 6.380766 5.604760 43 H 4.946233 5.441170 7.184538 5.796169 3.496981 44 H 6.482103 4.455649 5.010264 7.272324 6.979276 45 H 6.352384 6.867395 8.598834 6.902585 4.858213 46 H 4.552321 5.179606 6.189219 4.603456 3.702330 47 H 8.295289 8.715226 10.415139 8.644089 6.871675 48 H 7.033791 7.480633 8.555445 6.964826 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808524 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720227 4.288955 6.806554 4.478984 4.968648 22 C 6.648108 7.285492 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154905 25 C 4.861520 4.328652 7.237740 5.529108 5.053340 26 C 9.117618 9.145220 2.510049 10.482706 10.510232 27 C 8.097915 7.561343 2.478921 9.399753 8.933401 28 C 10.310569 10.136681 3.778513 11.668275 11.514813 29 C 9.417327 8.728032 3.758380 10.702001 10.089640 30 C 10.450986 9.955824 4.270742 11.773989 11.330045 31 C 11.795442 11.172362 5.699779 13.103937 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805917 33 H 4.134278 4.488499 3.602839 5.466096 5.744433 34 H 2.891721 4.130449 4.755221 4.170792 5.125248 35 H 4.566253 3.837884 4.079913 5.586697 4.992772 36 H 3.377549 2.988434 5.339511 4.157677 3.834870 37 H 4.549279 4.619437 4.296261 5.509136 5.565856 38 H 4.019691 2.911170 4.912675 5.076486 4.230152 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644283 4.777232 7.078284 4.330023 5.335736 43 H 7.566083 8.324838 2.218450 8.906868 9.576066 44 H 5.749556 4.879504 7.945250 6.311830 5.509613 45 H 9.243670 9.539403 2.743478 10.610963 10.878282 46 H 7.330826 6.597810 2.663345 8.588030 7.958778 47 H 11.244276 11.168495 4.655468 12.610664 12.545280 48 H 9.755254 8.808433 4.626447 10.985233 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029968 8.838847 0.000000 24 C 7.794524 2.538645 9.791053 0.000000 25 C 2.086570 7.652996 5.590023 7.924471 0.000000 26 C 8.852611 3.030026 11.093488 1.402127 9.055829 27 C 7.936030 3.772587 9.744815 1.401826 7.709433 28 C 9.883972 4.412454 12.195320 2.423649 9.872888 29 C 9.069315 4.954925 10.977508 2.423791 8.649449 30 C 9.987121 5.218168 12.148552 2.801346 9.692478 31 C 11.210908 6.623674 13.417954 4.230403 10.765301 32 H 4.929361 4.213960 4.829997 5.685374 6.023662 33 H 3.208292 3.810972 6.127738 4.619747 3.868348 34 H 2.646651 4.575540 5.115134 6.014856 4.133100 35 H 6.382246 4.856900 5.738625 4.878542 6.504967 36 H 6.127438 5.779512 4.325409 6.384904 6.556328 37 H 6.989407 4.637624 5.936478 5.353099 7.577073 38 H 3.679610 5.651650 5.129467 5.596201 3.147045 39 H 4.684178 7.266564 3.374083 7.406547 4.284264 40 H 4.983936 8.500545 2.161516 9.970622 6.271242 41 H 5.760234 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924628 5.119675 8.182855 3.146343 43 H 7.595598 1.080581 9.809716 2.947931 8.457569 44 H 3.131922 8.474920 6.178978 8.491050 1.081304 45 H 9.020314 2.734646 11.339595 2.163448 9.450592 46 H 7.315612 4.032621 8.835652 2.144818 6.981957 47 H 10.746613 5.075064 13.187782 3.407519 10.795542 48 H 9.384223 5.896529 11.128784 3.407726 8.735340 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072623 7.511674 8.386584 33 H 5.709759 4.911557 6.804957 6.148346 6.998978 34 H 7.048164 6.464152 8.264025 7.770543 8.588501 35 H 6.211561 4.667535 7.149911 5.852177 7.001064 36 H 7.676294 6.349145 8.732417 7.586821 8.698703 37 H 6.506705 5.546907 7.603077 6.796109 7.734595 38 H 6.924809 5.236886 7.774023 6.310380 7.511393 39 H 8.794845 7.002198 9.678300 8.076353 9.363719 40 H 11.139579 10.224112 12.374198 11.553801 12.569799 41 H 11.209325 9.477709 12.141182 10.556063 11.849049 42 H 9.172724 8.486665 10.285266 9.676580 10.519767 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621296 8.125487 10.326236 8.943054 10.019302 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314879 3.267285 0.000000 34 H 9.949085 2.606439 1.780764 0.000000 35 H 8.242561 3.058884 4.237517 4.730085 0.000000 36 H 9.976730 2.501385 4.709215 4.529978 1.776824 37 H 9.043377 2.479274 4.850792 4.872645 1.774743 38 H 8.676859 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295907 4.523060 4.587541 3.519189 40 H 13.926516 4.492675 6.144100 4.649956 6.461711 41 H 12.992840 5.783568 6.598873 6.127111 5.550934 42 H 11.790315 4.886872 3.595789 2.547121 6.814289 43 H 6.634987 5.148145 4.651364 5.356388 5.914034 44 H 10.994481 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913877 7.067261 6.678370 46 H 4.599323 5.561074 4.424014 5.957813 3.807815 47 H 2.672071 8.952576 7.694221 9.104389 8.170291 48 H 2.674057 8.040050 6.640320 8.296632 6.069023 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807058 0.000000 39 H 3.126646 4.676648 2.427349 0.000000 40 H 4.968830 6.162082 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391018 7.161941 4.508362 5.347405 4.613584 43 H 6.816736 5.600449 6.645077 8.327412 9.339356 44 H 7.239611 8.323977 3.672052 4.670917 7.088261 45 H 7.989388 6.720071 7.451816 9.301078 11.178759 46 H 5.514446 4.931974 4.326742 5.982565 9.464904 47 H 9.719779 8.518035 8.804427 10.736528 13.278708 48 H 7.830859 7.208515 6.397962 8.050642 11.895034 41 42 43 44 45 41 H 0.000000 42 H 6.216479 0.000000 43 H 10.468837 7.588589 0.000000 44 H 5.794839 4.163030 9.281445 0.000000 45 H 11.648707 9.217485 2.264310 10.098748 0.000000 46 H 8.457017 7.930489 4.785619 7.373352 4.294283 47 H 13.193131 11.100789 4.711443 11.255823 2.455789 48 H 10.499109 10.081533 6.340756 8.909034 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980782250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000001361 -0.000000904 2 9 0.000000154 -0.000001162 -0.000000341 3 9 -0.000000049 0.000000355 -0.000000142 4 8 -0.000000077 0.000000627 0.000000271 5 7 -0.000000074 -0.000000461 0.000001266 6 7 0.000000023 -0.000000076 -0.000000610 7 7 -0.000000171 0.000000076 0.000001666 8 7 -0.000000177 -0.000000655 0.000002266 9 7 -0.000000140 0.000001388 0.000000064 10 6 -0.000000041 -0.000000013 -0.000000007 11 6 0.000000104 -0.000000220 -0.000000754 12 6 0.000000009 -0.000000651 0.000000577 13 6 -0.000000029 0.000000060 0.000000025 14 6 0.000000066 0.000000467 -0.000001246 15 6 0.000000124 -0.000000437 -0.000000771 16 6 0.000000129 -0.000000474 -0.000000220 17 6 -0.000000078 0.000000754 0.000000131 18 6 0.000000166 -0.000000431 -0.000000580 19 6 0.000000050 -0.000000422 -0.000000251 20 6 -0.000000083 0.000000871 0.000000056 21 6 -0.000000106 -0.000000921 0.000001677 22 6 0.000000168 -0.000001158 -0.000000815 23 6 -0.000000006 0.000000257 -0.000000021 24 6 0.000000041 -0.000000052 -0.000000502 25 6 -0.000000232 0.000000066 0.000002254 26 6 0.000000156 -0.000000373 -0.000000577 27 6 -0.000000004 0.000000683 -0.000000294 28 6 0.000000066 0.000000035 -0.000000594 29 6 0.000000021 0.000001037 -0.000000044 30 6 0.000000004 0.000000704 -0.000000207 31 6 -0.000000324 0.000001018 0.000000046 32 1 0.000000176 -0.000000647 -0.000000956 33 1 0.000000011 -0.000000653 0.000000623 34 1 0.000000088 -0.000001152 0.000000385 35 1 0.000000021 0.000000906 -0.000001092 36 1 0.000000072 0.000000634 -0.000001298 37 1 0.000000163 0.000000304 -0.000001827 38 1 -0.000000163 0.000000660 0.000000762 39 1 -0.000000164 0.000001213 0.000000236 40 1 0.000000141 -0.000000874 -0.000000361 41 1 -0.000000173 0.000001391 0.000000180 42 1 0.000000007 -0.000001451 0.000001477 43 1 0.000000263 -0.000001575 -0.000000860 44 1 -0.000000330 0.000000450 0.000002656 45 1 0.000000177 -0.000000944 -0.000000752 46 1 -0.000000095 0.000000923 -0.000000186 47 1 0.000000046 -0.000000294 -0.000000506 48 1 -0.000000199 0.000001577 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000727 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 0.000000028 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.41D-11 DEPred=-5.01D-12 R= 4.81D+00 Trust test= 4.81D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.52136591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 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2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 -0.00000 0.00000 -0.00001 -0.00001 3.10187 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 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3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.097989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721213 2.571828 2 9 0 -3.563311 -1.081522 1.750247 3 9 0 -7.003133 -1.086628 -1.416490 4 8 0 -0.861106 0.263042 -1.266401 5 7 0 -2.108816 2.032589 0.713295 6 7 0 1.543387 -1.030773 0.240098 7 7 0 -1.804700 2.730451 -0.400493 8 7 0 -3.488020 3.731846 0.714528 9 7 0 8.626464 0.976540 -1.667309 10 6 0 -1.548773 -0.219145 -0.143073 11 6 0 -0.888383 -1.573926 0.260459 12 6 0 -1.411891 0.799747 1.011162 13 6 0 -3.027569 -0.455747 -0.472384 14 6 0 -0.801910 -2.522840 -0.936004 15 6 0 0.473213 -1.397025 0.874664 16 6 0 -3.961895 -0.872448 0.475496 17 6 0 -3.506015 -0.265215 -1.770081 18 6 0 2.642923 -0.977229 1.065332 19 6 0 -5.298923 -1.091105 0.190647 20 6 0 -4.839345 -0.472331 -2.107402 21 6 0 -3.115149 2.640383 1.360373 22 6 0 2.394476 -1.319033 2.371417 23 6 0 -5.715832 -0.882096 -1.115307 24 6 0 3.936054 -0.568144 0.499407 25 6 0 -2.661485 3.737625 -0.355443 26 6 0 5.118847 -0.609019 1.251265 27 6 0 3.995124 -0.122765 -0.828473 28 6 0 6.325100 -0.212455 0.699463 29 6 0 5.197006 0.275423 -1.390874 30 6 0 6.371551 0.234013 -0.628617 31 6 0 7.614841 0.643431 -1.202039 32 1 0 -1.536534 -2.017182 1.023375 33 1 0 -0.351236 1.024865 1.150480 34 1 0 -1.821715 0.405569 1.941229 35 1 0 -0.139617 -2.106733 -1.696437 36 1 0 -1.790427 -2.680071 -1.375174 37 1 0 -0.406701 -3.491383 -0.618883 38 1 0 -1.041929 1.220518 -1.327612 39 1 0 -2.795729 0.047154 -2.527372 40 1 0 -5.987949 -1.412764 0.962311 41 1 0 -5.199559 -0.321571 -3.118710 42 1 0 -3.531577 2.262143 2.283755 43 1 0 3.077079 -1.351358 3.208474 44 1 0 -2.680801 4.500115 -1.121899 45 1 0 5.103972 -0.961103 2.277625 46 1 0 3.079680 -0.093647 -1.408922 47 1 0 7.235631 -0.248644 1.288014 48 1 0 5.233746 0.620477 -2.418772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608787 4.267309 6.290361 0.000000 5 N 5.067086 3.590058 6.182221 2.933815 0.000000 6 N 2.560281 5.325550 8.705769 3.118507 4.790270 7 N 5.927934 4.716942 6.528864 2.779977 1.349082 8 N 7.147236 4.924114 6.333637 4.780936 2.188533 9 N 9.349040 12.825987 15.767178 9.522804 11.046663 10 C 3.857068 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665031 2.951953 6.380744 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915711 4.113232 6.383474 2.806031 5.017981 15 C 1.748712 4.142428 7.825694 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453939 17 C 6.246780 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244784 9.960814 4.387878 5.635775 19 C 6.524281 2.333409 2.342486 4.863221 4.495265 20 C 7.390010 4.108629 2.353020 4.132123 4.656903 21 C 5.947507 3.769009 6.059538 4.199095 1.341949 22 C 1.711967 5.994788 10.134955 5.131812 5.853408 23 C 7.483953 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620278 11.117793 5.178966 6.584073 25 C 7.067896 5.335860 6.576409 4.017951 2.086813 26 C 4.704571 8.709311 12.421249 6.546676 7.714053 27 C 4.969550 8.043566 11.056060 4.891176 6.654373 28 C 6.078418 9.981988 13.523433 7.465405 8.727620 29 C 6.287439 9.404844 12.275962 6.059403 7.803217 30 C 6.763994 10.300054 13.462801 7.260781 8.772242 31 C 8.189154 11.689420 14.721559 8.484723 10.007386 32 H 2.771181 2.347685 6.058266 3.301317 4.101744 33 H 3.279864 3.887675 7.436093 2.584889 2.072613 34 H 3.390608 2.298058 6.352010 3.351413 2.058505 35 H 4.375488 4.965115 6.944555 2.514222 5.178662 36 H 4.786869 3.932776 5.450970 3.088266 5.164518 37 H 3.825555 4.624327 7.066254 3.836857 5.931793 38 H 5.200357 4.596735 6.392713 0.976322 2.441927 39 H 6.453546 4.490114 4.496863 2.319358 3.862088 40 H 6.927126 2.570883 2.606848 5.836095 5.194241 41 H 8.345637 5.192454 2.595331 4.753419 5.457016 42 H 5.849626 3.386109 6.079292 4.871491 2.131499 43 H 2.447901 6.803971 11.093740 6.175767 6.676116 44 H 8.004233 6.338984 7.069728 4.613562 3.127904 45 H 4.436945 8.684148 12.658762 7.045624 7.964524 46 H 4.894650 7.421966 10.131594 3.959462 5.995430 47 H 6.780631 10.840871 14.517540 8.505528 9.636027 48 H 7.110598 9.882598 12.395967 6.213127 8.106610 6 7 8 9 10 6 N 0.000000 7 N 5.076106 0.000000 8 N 6.944255 2.253803 0.000000 9 N 7.605097 10.653178 12.650122 0.000000 10 C 3.219785 2.971849 4.484026 10.358012 0.000000 11 C 2.491774 4.450186 5.925834 10.037604 1.560251 12 C 3.560760 2.423776 3.604928 10.391056 1.545683 13 C 4.661751 3.413567 4.376837 11.802363 1.533382 14 C 3.018261 5.374889 7.004323 10.083388 2.548245 15 C 1.296953 4.883746 6.482463 8.864026 2.551787 16 C 5.512587 4.289724 4.634783 12.902603 2.575381 17 C 5.488475 3.707326 4.706389 12.196293 2.545599 18 C 1.375811 5.973013 7.738663 6.862019 4.427782 19 C 6.842755 5.211846 5.178289 14.200126 3.864622 20 C 6.823626 4.730795 5.240655 13.550680 3.840644 21 C 6.036088 2.196824 1.321908 12.239310 3.590374 22 C 2.313000 6.458706 7.928456 7.772944 4.804335 23 C 7.386169 5.372003 5.440579 14.472757 4.330026 24 C 2.450739 6.681826 8.582136 5.392649 5.533345 25 C 6.385392 1.323068 1.352047 11.694544 4.115733 26 C 3.739551 7.862306 9.654499 4.830679 6.823000 27 C 2.824418 6.477806 8.557822 4.833366 5.586937 28 C 4.872929 8.715747 10.576155 3.508789 7.918825 29 C 4.208937 7.485446 9.581714 3.511291 6.878019 30 C 5.066115 8.551919 10.547512 2.591305 7.948122 31 C 6.461058 9.681213 11.682682 1.162248 9.264841 32 H 3.327527 4.963802 6.079062 10.931088 2.143289 33 H 2.940075 2.725270 4.166199 9.409643 2.157530 34 H 4.034952 3.299853 3.917331 11.068514 2.192962 35 H 2.782150 5.277340 7.149374 9.292556 2.821639 36 H 4.055072 5.497632 6.954232 11.043903 2.762720 37 H 3.255041 6.380699 7.965397 10.132108 3.498323 38 H 3.769601 1.929059 4.057149 9.677435 1.932008 39 H 5.258207 3.564525 4.956423 11.492170 2.703830 40 H 7.575522 6.043430 5.725212 15.040105 4.727884 41 H 7.566497 5.313061 5.835517 13.962470 4.710959 42 H 6.385538 3.225927 2.150441 12.848411 3.997224 43 H 3.356522 7.315571 8.669444 7.745195 5.823512 44 H 7.091510 2.102306 2.148093 11.856108 4.950859 45 H 4.102943 8.278263 9.914099 5.632488 7.118238 46 H 2.440834 5.731459 7.891648 5.654987 4.800073 47 H 5.840504 9.667142 11.452941 3.488472 8.900260 48 H 4.838902 7.620050 9.775858 3.493138 7.203218 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834271 4.483827 17 C 3.561996 3.640716 1.396149 3.620047 4.910186 18 C 3.670694 4.427425 5.898389 4.273305 2.218158 19 C 4.437437 4.399725 2.449967 4.852044 5.820568 20 C 4.736071 4.805316 2.440510 4.677354 6.162065 21 C 4.891697 2.531991 3.598984 6.106005 5.423367 22 C 3.911302 4.563765 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183708 6.521458 24 C 4.933953 5.543783 7.032002 5.322551 3.580381 25 C 5.633453 3.472783 4.210945 6.556561 6.140368 26 C 6.164378 6.685268 8.328177 6.595621 4.727018 27 C 5.209634 5.785421 7.039595 5.365022 4.114398 28 C 7.353956 7.809144 9.428936 7.668566 5.973147 29 C 6.571069 7.051398 8.307940 6.635072 5.499451 30 C 7.534305 7.974390 9.425690 7.691116 6.301629 31 C 8.908445 9.295407 10.723875 8.996541 7.712264 32 H 1.094813 2.819711 2.626511 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140379 2.573197 34 H 2.759438 1.090117 2.832221 4.230136 3.107024 35 H 2.161937 4.171018 3.544619 1.090888 2.736751 36 H 2.170837 4.236392 2.700586 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771432 3.741284 39 H 3.746715 3.873322 2.128294 3.621138 4.934114 40 H 5.150160 5.083099 3.426089 5.633017 6.461776 41 H 5.619022 5.714860 3.426162 5.380437 7.020255 42 H 5.078940 2.872484 3.903492 6.380752 5.604765 43 H 4.946233 5.441166 7.184536 5.796173 3.496981 44 H 6.482102 4.455649 5.010258 7.272324 6.979278 45 H 6.352389 6.867386 8.598831 6.902600 4.858216 46 H 4.552317 5.179688 6.189242 4.603409 3.702328 47 H 8.295290 8.715240 10.415141 8.644089 6.871676 48 H 7.033787 7.480714 8.555467 6.964782 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631931 6.808522 0.000000 19 C 1.384411 2.782277 7.990680 0.000000 20 C 2.757058 1.390845 8.142818 2.423865 0.000000 21 C 3.720210 4.288941 6.806582 4.478965 4.968631 22 C 6.648113 7.285488 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903846 7.786317 1.469629 9.254924 9.154903 25 C 4.861511 4.328644 7.237761 5.529098 5.053331 26 C 9.117625 9.145216 2.510049 10.482711 10.510228 27 C 8.097933 7.561350 2.478921 9.399766 8.933403 28 C 10.310578 10.136679 3.778514 11.668283 11.514810 29 C 9.417346 8.728039 3.758380 10.702015 10.089642 30 C 10.451002 9.955826 4.270742 11.774001 11.330044 31 C 11.795459 11.172366 5.699779 13.103950 12.536800 32 H 2.737328 3.840786 4.307101 3.963159 4.805922 33 H 4.134279 4.488498 3.602862 5.466097 5.744432 34 H 2.891725 4.130453 4.755241 4.170797 5.125252 35 H 4.566242 3.837870 4.079911 5.586682 4.992755 36 H 3.377536 2.988431 5.339507 4.157661 3.834863 37 H 4.549274 4.619434 4.296249 5.509130 5.565851 38 H 4.019690 2.911168 4.912679 5.076485 4.230150 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152632 3.865596 8.642469 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644260 4.777215 7.078315 4.329998 5.335715 43 H 7.566088 8.324833 2.218450 8.906875 9.576063 44 H 5.749548 4.879497 7.945269 6.311821 5.509605 45 H 9.243673 9.539396 2.743479 10.610967 10.878277 46 H 7.330849 6.597822 2.663345 8.588046 7.958783 47 H 11.244283 11.168490 4.655468 12.610670 12.545274 48 H 9.755277 8.808444 4.626447 10.985249 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029950 8.838849 0.000000 24 C 7.794573 2.538646 9.791056 0.000000 25 C 2.086570 7.652992 5.590013 7.924514 0.000000 26 C 8.852638 3.030026 11.093489 1.402127 9.055848 27 C 7.936121 3.772589 9.744821 1.401826 7.709527 28 C 9.884016 4.412454 12.195321 2.423650 9.872925 29 C 9.069416 4.954927 10.977514 2.423792 8.649556 30 C 9.987200 5.218169 12.148556 2.801346 9.692556 31 C 11.210997 6.623675 13.417959 4.230403 10.765391 32 H 4.929351 4.213961 4.830002 5.685373 6.023657 33 H 3.208296 3.810969 6.127739 4.619787 3.868348 34 H 2.646650 4.575541 5.115138 6.014887 4.133099 35 H 6.382239 4.856906 5.738608 4.878532 6.504966 36 H 6.127424 5.779514 4.325396 6.384895 6.556326 37 H 6.989399 4.637628 5.936472 5.353076 7.577071 38 H 3.679608 5.651639 5.129466 5.596216 3.147046 39 H 4.684167 7.266556 3.374083 7.406543 4.284258 40 H 4.983917 8.500554 2.161516 9.970632 6.271231 41 H 5.760219 9.423682 2.143443 9.829089 5.527615 42 H 1.081255 6.924638 5.119651 8.182905 3.146343 43 H 7.595602 1.080581 9.809719 2.947933 8.457563 44 H 3.131922 8.474915 6.178969 8.491092 1.081304 45 H 9.020311 2.734645 11.339595 2.163449 9.450577 46 H 7.315724 4.032623 8.835661 2.144818 6.982079 47 H 10.746643 5.075064 13.187782 3.407519 10.795563 48 H 9.384349 5.896531 11.128792 3.407726 8.735480 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511670 8.386582 33 H 5.709776 4.911635 6.804986 6.148425 6.999035 34 H 7.048180 6.464209 8.264050 7.770604 8.588547 35 H 6.211564 4.667502 7.149908 5.852143 7.001045 36 H 7.676295 6.349118 8.732413 7.586792 8.698685 37 H 6.506700 5.546853 7.603062 6.796052 7.734557 38 H 6.924809 5.236932 7.774031 6.310430 7.511423 39 H 8.794837 7.002201 9.678294 8.076357 9.363718 40 H 11.139588 10.224126 12.374208 11.553817 12.569812 41 H 11.209317 9.477706 12.141174 10.556059 11.849043 42 H 9.172756 8.486753 10.285315 9.676679 10.519847 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621313 8.125583 10.326273 8.943165 10.019382 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314940 3.267282 0.000000 34 H 9.949136 2.606435 1.780764 0.000000 35 H 8.242539 3.058884 4.237525 4.730087 0.000000 36 H 9.976709 2.501384 4.709220 4.529975 1.776824 37 H 9.043334 2.479275 4.850796 4.872646 1.774743 38 H 8.676894 4.031684 2.579976 3.457966 3.467102 39 H 10.511519 4.295912 4.523058 4.587544 3.519178 40 H 13.926531 4.492677 6.144101 4.649959 6.461697 41 H 12.992833 5.783573 6.598871 6.127115 5.550917 42 H 11.790405 4.886857 3.595795 2.547120 6.814279 43 H 6.634990 5.148146 4.651357 5.356388 5.914040 44 H 10.994575 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839939 5.913867 7.067255 6.678388 46 H 4.599323 5.561069 4.424115 5.957886 3.807762 47 H 2.672071 8.952576 7.694237 9.104405 8.170295 48 H 2.674057 8.040044 6.640415 8.296706 6.068976 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972041 4.807060 0.000000 39 H 3.126652 4.676648 2.427348 0.000000 40 H 4.968812 6.162075 6.053184 4.949699 0.000000 41 H 4.497179 6.266445 4.782463 2.502806 4.297324 42 H 6.390997 7.161929 4.508359 5.347391 4.613558 43 H 6.816738 5.600455 6.645063 8.327403 9.339366 44 H 7.239612 8.323978 3.672053 4.670913 7.088251 45 H 7.989402 6.720089 7.451799 9.301068 11.178765 46 H 5.514406 4.931899 4.326812 5.982573 9.464921 47 H 9.719780 8.518030 8.804427 10.736519 13.278717 48 H 7.830819 7.208442 6.398030 8.050650 11.895051 41 42 43 44 45 41 H 0.000000 42 H 6.216459 0.000000 43 H 10.468832 7.588599 0.000000 44 H 5.794830 4.163030 9.281436 0.000000 45 H 11.648699 9.217487 2.264304 10.098730 0.000000 46 H 8.457016 7.930595 4.785623 7.373477 4.294284 47 H 13.193122 11.100825 4.711443 11.255843 2.455788 48 H 10.499106 10.081653 6.340761 8.909182 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757881 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6974604364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2390 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3082 377. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000172 -0.000001404 -0.000001049 2 9 0.000000156 -0.000001144 -0.000000377 3 9 0.000000011 0.000000363 -0.000000082 4 8 -0.000000161 0.000000608 0.000000144 5 7 -0.000000208 -0.000000646 0.000001308 6 7 0.000000199 -0.000000003 -0.000000642 7 7 -0.000000059 0.000000155 0.000001580 8 7 -0.000000098 -0.000000491 0.000002278 9 7 -0.000000100 0.000001423 0.000000039 10 6 0.000000109 -0.000000074 0.000000101 11 6 0.000000028 -0.000000073 -0.000000678 12 6 -0.000000016 -0.000000562 0.000000540 13 6 -0.000000005 0.000000121 -0.000000181 14 6 0.000000149 0.000000363 -0.000001343 15 6 0.000000138 -0.000000544 -0.000000573 16 6 -0.000000077 -0.000000578 0.000000013 17 6 -0.000000090 0.000000749 0.000000118 18 6 -0.000000067 -0.000000480 -0.000000754 19 6 0.000000192 -0.000000389 -0.000000151 20 6 -0.000000198 0.000000829 0.000000148 21 6 0.000000052 -0.000001002 0.000001750 22 6 0.000000310 -0.000001143 -0.000000718 23 6 -0.000000010 0.000000321 -0.000000292 24 6 0.000000119 -0.000000043 -0.000000470 25 6 -0.000000436 0.000000032 0.000002242 26 6 0.000000152 -0.000000431 -0.000000560 27 6 -0.000000094 0.000000719 -0.000000315 28 6 0.000000030 -0.000000074 -0.000000307 29 6 -0.000000111 0.000001045 -0.000000094 30 6 0.000000014 0.000000744 -0.000000310 31 6 -0.000000223 0.000001046 0.000000020 32 1 0.000000179 -0.000000644 -0.000000972 33 1 -0.000000021 -0.000000628 0.000000658 34 1 0.000000075 -0.000001219 0.000000365 35 1 0.000000011 0.000000921 -0.000001069 36 1 0.000000064 0.000000652 -0.000001285 37 1 0.000000137 0.000000336 -0.000001800 38 1 -0.000000108 0.000000662 0.000000806 39 1 -0.000000126 0.000001193 0.000000263 40 1 0.000000112 -0.000000878 -0.000000374 41 1 -0.000000174 0.000001388 0.000000186 42 1 -0.000000016 -0.000001416 0.000001469 43 1 0.000000285 -0.000001542 -0.000000855 44 1 -0.000000295 0.000000432 0.000002624 45 1 0.000000166 -0.000000959 -0.000000793 46 1 -0.000000065 0.000000933 -0.000000160 47 1 0.000000094 -0.000000292 -0.000000519 48 1 -0.000000196 0.000001622 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002624 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000039 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= 1.77D-11 DEPred=-1.10D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.28714183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 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 0.000339 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.399548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721292 2.571813 2 9 0 -3.563297 -1.081499 1.750265 3 9 0 -7.003161 -1.086593 -1.416428 4 8 0 -0.861112 0.262985 -1.266437 5 7 0 -2.108765 2.032585 0.713247 6 7 0 1.543373 -1.030791 0.240098 7 7 0 -1.804653 2.730419 -0.400560 8 7 0 -3.487914 3.731886 0.714484 9 7 0 8.626421 0.976679 -1.667254 10 6 0 -1.548771 -0.219174 -0.143093 11 6 0 -0.888395 -1.573957 0.260454 12 6 0 -1.411862 0.799733 1.011126 13 6 0 -3.027574 -0.455761 -0.472381 14 6 0 -0.801931 -2.522886 -0.935999 15 6 0 0.473203 -1.397065 0.874659 16 6 0 -3.961895 -0.872435 0.475516 17 6 0 -3.506034 -0.265239 -1.770075 18 6 0 2.642910 -0.977260 1.065330 19 6 0 -5.298929 -1.091075 0.190687 20 6 0 -4.839371 -0.472339 -2.107376 21 6 0 -3.115061 2.640422 1.360340 22 6 0 2.394469 -1.319097 2.371408 23 6 0 -5.715852 -0.882076 -1.115265 24 6 0 3.936036 -0.568145 0.499415 25 6 0 -2.661407 3.737619 -0.355508 26 6 0 5.118837 -0.609069 1.251257 27 6 0 3.995092 -0.122685 -0.828439 28 6 0 6.325084 -0.212469 0.699468 29 6 0 5.196968 0.275538 -1.390827 30 6 0 6.371521 0.234083 -0.628585 31 6 0 7.614804 0.643538 -1.201994 32 1 0 -1.536550 -2.017198 1.023375 33 1 0 -0.351201 1.024833 1.150433 34 1 0 -1.821687 0.405575 1.941200 35 1 0 -0.139629 -2.106795 -1.696433 36 1 0 -1.790450 -2.680105 -1.375171 37 1 0 -0.406739 -3.491431 -0.618866 38 1 0 -1.041918 1.220464 -1.327658 39 1 0 -2.795752 0.047109 -2.527379 40 1 0 -5.987952 -1.412713 0.962363 41 1 0 -5.199596 -0.321587 -3.118682 42 1 0 -3.531479 2.262213 2.283739 43 1 0 3.077075 -1.351432 3.208463 44 1 0 -2.680717 4.500096 -1.121977 45 1 0 5.103973 -0.961219 2.277595 46 1 0 3.079642 -0.093531 -1.408877 47 1 0 7.235621 -0.248695 1.288007 48 1 0 5.233697 0.620656 -2.418705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608815 4.267310 6.290360 0.000000 5 N 5.067123 3.590068 6.182224 2.933815 0.000000 6 N 2.560281 5.325529 8.705770 3.118501 4.790225 7 N 5.927973 4.716948 6.528863 2.779972 1.349082 8 N 7.147269 4.924144 6.333678 4.780943 2.188533 9 N 9.349038 12.825942 15.767176 9.522778 11.046536 10 C 3.857087 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359231 2.388828 3.834250 12 C 3.665066 2.951955 6.380742 2.403896 1.447180 13 C 5.008229 2.370381 4.134545 2.416750 2.905476 14 C 3.915693 4.113241 6.383494 2.806023 5.017981 15 C 1.748711 4.142415 7.825693 3.020009 4.295941 16 C 5.219829 1.351878 3.588121 3.733422 3.453946 17 C 6.246788 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244759 9.960811 4.387883 5.635738 19 C 6.524274 2.333408 2.342486 4.863220 4.495272 20 C 7.390013 4.108629 2.353020 4.132122 4.656905 21 C 5.947539 3.769039 6.059571 4.199102 1.341949 22 C 1.711967 5.994769 10.134950 5.131833 5.853409 23 C 7.483950 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620247 11.117791 5.178961 6.584007 25 C 7.067934 5.335877 6.576428 4.017951 2.086814 26 C 4.704570 8.709285 12.421248 6.546682 7.714014 27 C 4.969549 8.043524 11.056058 4.891145 6.654251 28 C 6.078417 9.981957 13.523432 7.465403 8.727558 29 C 6.287438 9.404800 12.275960 6.059369 7.803081 30 C 6.763992 10.300014 13.462800 7.260762 8.772136 31 C 8.189152 11.689377 14.721557 8.484699 10.007267 32 H 2.771177 2.347681 6.058258 3.301317 4.101750 33 H 3.279904 3.887672 7.436092 2.584895 2.072613 34 H 3.390639 2.298054 6.352000 3.351414 2.058506 35 H 4.375469 4.965125 6.944586 2.514218 5.178660 36 H 4.786855 3.932795 5.450994 3.088247 5.164519 37 H 3.825524 4.624329 7.066267 3.836853 5.931793 38 H 5.200389 4.596738 6.392715 0.976322 2.441925 39 H 6.453559 4.490113 4.496863 2.319355 3.862088 40 H 6.927114 2.570883 2.606847 5.836095 5.194249 41 H 8.345642 5.192454 2.595332 4.753418 5.457017 42 H 5.849653 3.386151 6.079335 4.871502 2.131500 43 H 2.447903 6.803951 11.093732 6.175790 6.676122 44 H 8.004271 6.339000 7.069746 4.613560 3.127905 45 H 4.436944 8.684130 12.658760 7.045642 7.964523 46 H 4.894649 7.421920 10.131591 3.959410 5.995277 47 H 6.780631 10.840843 14.517539 8.505532 9.635982 48 H 7.110597 9.882548 12.395965 6.213079 8.106443 6 7 8 9 10 6 N 0.000000 7 N 5.076064 0.000000 8 N 6.944205 2.253803 0.000000 9 N 7.605097 10.653048 12.649940 0.000000 10 C 3.219769 2.971845 4.484037 10.357976 0.000000 11 C 2.491775 4.450182 5.925843 10.037606 1.560251 12 C 3.560718 2.423776 3.604929 10.390965 1.545683 13 C 4.661743 3.413566 4.376865 11.802340 1.533383 14 C 3.018278 5.374882 7.004339 10.083428 2.548245 15 C 1.296954 4.883742 6.482456 8.864026 2.551788 16 C 5.512574 4.289727 4.634817 12.902573 2.575382 17 C 5.488477 3.707322 4.706418 12.196287 2.545599 18 C 1.375811 5.972984 7.738614 6.862019 4.427773 19 C 6.842746 5.211847 5.178329 14.200104 3.864623 20 C 6.823630 4.730792 5.240690 13.550680 3.840645 21 C 6.036038 2.196824 1.321908 12.239150 3.590386 22 C 2.313000 6.458717 7.928447 7.772941 4.804341 23 C 7.386168 5.372002 5.440619 14.472750 4.330026 24 C 2.450739 6.681766 8.582049 5.392648 5.533327 25 C 6.385347 1.323068 1.352047 11.694380 4.115737 26 C 3.739550 7.862276 9.654438 4.830678 6.822992 27 C 2.824421 6.477679 8.557670 4.833366 5.586898 28 C 4.872928 8.715691 10.576062 3.508789 7.918809 29 C 4.208939 7.485303 9.581537 3.511291 6.877977 30 C 5.066115 8.551813 10.547365 2.591305 7.948092 31 C 6.461059 9.681092 11.682514 1.162248 9.264807 32 H 3.327529 4.963803 6.079079 10.931092 2.143288 33 H 2.940020 2.725275 4.166192 9.409537 2.157531 34 H 4.034913 3.299853 3.917332 11.068427 2.192960 35 H 2.782163 5.277331 7.149386 9.292594 2.821641 36 H 4.055084 5.497621 6.954255 11.043939 2.762717 37 H 3.255073 6.380693 7.965411 10.132182 3.498323 38 H 3.769580 1.929052 4.057152 9.677373 1.932008 39 H 5.258212 3.564518 4.956445 11.492170 2.703828 40 H 7.575512 6.043433 5.725253 15.040079 4.727885 41 H 7.566505 5.313056 5.835551 13.962482 4.710960 42 H 6.385489 3.225927 2.150441 12.848249 3.997240 43 H 3.356523 7.315587 8.669437 7.745190 5.823520 44 H 7.091466 2.102305 2.148093 11.855934 4.950861 45 H 4.102938 8.278274 9.914084 5.632488 7.118241 46 H 2.440839 5.731294 7.891468 5.654987 4.800021 47 H 5.840503 9.667106 11.452867 3.488471 8.900250 48 H 4.838905 7.619868 9.775640 3.493137 7.203166 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072692 0.000000 15 C 1.504156 2.897932 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834284 4.483820 17 C 3.561997 3.640715 1.396149 3.620058 4.910191 18 C 3.670694 4.427394 5.898382 4.273314 2.218158 19 C 4.437438 4.399724 2.449967 4.852061 5.820563 20 C 4.736074 4.805314 2.440510 4.677370 6.162069 21 C 4.891706 2.531991 3.599010 6.106021 5.423360 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086684 2.796763 5.183726 6.521458 24 C 4.933954 5.543730 7.031990 5.322571 3.580382 25 C 5.633456 3.472783 4.210958 6.556564 6.140364 26 C 6.164376 6.685238 8.328172 6.595626 4.727016 27 C 5.209638 5.785326 7.039571 5.365069 4.114400 28 C 7.353956 7.809098 9.428926 7.668580 5.973146 29 C 6.571073 7.051296 8.307914 6.635121 5.499453 30 C 7.534307 7.974312 9.425671 7.691150 6.301630 31 C 8.908447 9.295321 10.723853 8.996578 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140370 2.573186 34 H 2.759436 1.090117 2.832215 4.230136 3.107014 35 H 2.161937 4.171013 3.544636 1.090888 2.736748 36 H 2.170837 4.236391 2.700595 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735701 3.771426 3.741290 39 H 3.746716 3.873320 2.128294 3.621144 4.934122 40 H 5.150161 5.083099 3.426089 5.633034 6.461769 41 H 5.619025 5.714858 3.426162 5.380453 7.020261 42 H 5.078955 2.872485 3.903524 6.380777 5.604757 43 H 4.946233 5.441172 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010269 7.272323 6.979274 45 H 6.352383 6.867386 8.598832 6.902585 4.858212 46 H 4.552323 5.179569 6.189210 4.603475 3.702331 47 H 8.295289 8.715206 10.415134 8.644096 6.871675 48 H 7.033793 7.480592 8.555434 6.964846 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631917 6.808525 0.000000 19 C 1.384410 2.782277 7.990668 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720243 4.288966 6.806533 4.479000 4.968660 22 C 6.648104 7.285495 1.372740 7.999745 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903827 7.786318 1.469629 9.254910 9.154906 25 C 4.861529 4.328657 7.237723 5.529117 5.053347 26 C 9.117611 9.145221 2.510049 10.482699 10.510234 27 C 8.097905 7.561342 2.478922 9.399746 8.933402 28 C 10.310560 10.136681 3.778513 11.668268 11.514815 29 C 9.417317 8.728030 3.758380 10.701994 10.089641 30 C 10.450976 9.955823 4.270742 11.773982 11.330046 31 C 11.795430 11.172360 5.699778 13.103929 12.536801 32 H 2.737322 3.840780 4.307102 3.963151 4.805915 33 H 4.134277 4.488499 3.602822 5.466095 5.744433 34 H 2.891718 4.130446 4.755208 4.170788 5.125244 35 H 4.566259 3.837894 4.079915 5.586706 4.992785 36 H 3.377557 2.988437 5.339514 4.157686 3.834877 37 H 4.549280 4.619440 4.296269 5.509139 5.565861 38 H 4.019693 2.911170 4.912671 5.076488 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642453 1.083369 3.409815 41 H 3.841041 2.165656 8.912955 3.399102 1.084079 42 H 3.644303 4.777245 7.078262 4.330045 5.335752 43 H 7.566078 8.324841 2.218450 8.906863 9.576067 44 H 5.749564 4.879508 7.945234 6.311839 5.509619 45 H 9.243664 9.539404 2.743478 10.610957 10.878284 46 H 7.330816 6.597808 2.663345 8.588023 7.958779 47 H 11.244268 11.168496 4.655468 12.610657 12.545281 48 H 9.755243 8.808430 4.626447 10.985225 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029983 8.838846 0.000000 24 C 7.794490 2.538645 9.791052 0.000000 25 C 2.086570 7.652995 5.590031 7.924440 0.000000 26 C 8.852580 3.030026 11.093487 1.402127 9.055803 27 C 7.935981 3.772587 9.744813 1.401826 7.709383 28 C 9.883931 4.412453 12.195318 2.423649 9.872851 29 C 9.069257 4.954924 10.977506 2.423791 8.649389 30 C 9.987068 5.218167 12.148549 2.801345 9.692426 31 C 11.210848 6.623672 13.417952 4.230402 10.765240 32 H 4.929369 4.213960 4.829994 5.685375 6.023665 33 H 3.208288 3.810971 6.127738 4.619720 3.868348 34 H 2.646651 4.575537 5.115130 6.014836 4.133100 35 H 6.382251 4.856897 5.738637 4.878548 6.504968 36 H 6.127449 5.779511 4.325418 6.384911 6.556330 37 H 6.989413 4.637622 5.936483 5.353115 7.577074 38 H 3.679611 5.651657 5.129468 5.596190 3.147045 39 H 4.684185 7.266569 3.374083 7.406550 4.284266 40 H 4.983954 8.500539 2.161516 9.970615 6.271252 41 H 5.760245 9.423691 2.143443 9.829099 5.527629 42 H 1.081255 6.924618 5.119694 8.182819 3.146343 43 H 7.595591 1.080581 9.809714 2.947931 8.457570 44 H 3.131922 8.474920 6.178986 8.491019 1.081304 45 H 9.020294 2.734645 11.339593 2.163448 9.450578 46 H 7.315559 4.032620 8.835651 2.144818 6.981900 47 H 10.746574 5.075064 13.187780 3.407519 10.795508 48 H 9.384157 5.896528 11.128782 3.407725 8.735268 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429057 32 H 6.806536 6.133307 8.072624 7.511676 8.386586 33 H 5.709739 4.911517 6.804930 6.148303 6.998942 34 H 7.048148 6.464122 8.264003 7.770510 8.588472 35 H 6.211563 4.667550 7.149918 5.852194 7.001077 36 H 7.676298 6.349158 8.732424 7.586836 8.698715 37 H 6.506716 5.546934 7.603093 6.796139 7.734620 38 H 6.924803 5.236864 7.774011 6.310354 7.511373 39 H 8.794849 7.002199 9.678304 8.076354 9.363720 40 H 11.139572 10.224104 12.374189 11.553793 12.569790 41 H 11.209329 9.477714 12.141187 10.556068 11.849054 42 H 9.172690 8.486617 10.285223 9.676523 10.519713 43 H 2.924132 4.318466 4.259326 5.319253 5.300016 44 H 9.621270 8.125435 10.326199 8.942991 10.019247 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314839 3.267285 0.000000 34 H 9.949053 2.606441 1.780764 0.000000 35 H 8.242574 3.058884 4.237512 4.730084 0.000000 36 H 9.976742 2.501386 4.709212 4.529979 1.776824 37 H 9.043404 2.479272 4.850789 4.872645 1.774744 38 H 8.676836 4.031684 2.579981 3.457965 3.467098 39 H 10.511520 4.295905 4.523060 4.587537 3.519199 40 H 13.926506 4.492672 6.144100 4.649953 6.461720 41 H 12.992845 5.783566 6.598873 6.127107 5.550948 42 H 11.790254 4.886883 3.595783 2.547122 6.814297 43 H 6.634984 5.148145 4.651365 5.356388 5.914031 44 H 10.994417 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913867 7.067251 6.678368 46 H 4.599323 5.561076 4.423968 5.957780 3.807837 47 H 2.672070 8.952576 7.694198 9.104370 8.170295 48 H 2.674057 8.040052 6.640271 8.296594 6.069044 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972026 4.807056 0.000000 39 H 3.126646 4.676652 2.427349 0.000000 40 H 4.968840 6.162085 6.053187 4.949699 0.000000 41 H 4.497190 6.266456 4.782465 2.502807 4.297323 42 H 6.391034 7.161951 4.508364 5.347414 4.613608 43 H 6.816734 5.600446 6.645084 8.327418 9.339348 44 H 7.239611 8.323977 3.672050 4.670918 7.088271 45 H 7.989388 6.720074 7.451816 9.301083 11.178751 46 H 5.514462 4.932006 4.326712 5.982564 9.464897 47 H 9.719785 8.518049 8.804419 10.736531 13.278700 48 H 7.830877 7.208550 6.397929 8.050641 11.895025 41 42 43 44 45 41 H 0.000000 42 H 6.216493 0.000000 43 H 10.468840 7.588579 0.000000 44 H 5.794843 4.163030 9.281447 0.000000 45 H 11.648710 9.217461 2.264309 10.098735 0.000000 46 H 8.457022 7.930439 4.785618 7.373293 4.294283 47 H 13.193136 11.100747 4.711442 11.255790 2.455789 48 H 10.499114 10.081469 6.340755 8.908957 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757867 0.0627448 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984782653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2475 693. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2147 1063. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 -0.000001359 -0.000000740 2 9 0.000000185 -0.000001201 -0.000000151 3 9 -0.000000071 0.000000360 -0.000000180 4 8 -0.000000039 0.000000662 0.000000375 5 7 -0.000000028 -0.000000239 0.000001284 6 7 -0.000000097 -0.000000185 -0.000000504 7 7 -0.000000340 0.000000046 0.000001651 8 7 -0.000000365 -0.000000842 0.000002397 9 7 -0.000000257 0.000001324 0.000000124 10 6 -0.000000111 0.000000041 -0.000000055 11 6 0.000000218 -0.000000388 -0.000000878 12 6 0.000000093 -0.000000783 0.000000602 13 6 0.000000016 0.000000032 0.000000158 14 6 -0.000000005 0.000000603 -0.000001193 15 6 0.000000149 -0.000000207 -0.000000976 16 6 0.000000256 -0.000000356 -0.000000565 17 6 -0.000000093 0.000000765 0.000000130 18 6 0.000000333 -0.000000339 -0.000000574 19 6 -0.000000182 -0.000000451 -0.000000388 20 6 0.000000021 0.000000888 0.000000011 21 6 -0.000000231 -0.000000805 0.000001582 22 6 0.000000086 -0.000001153 -0.000000884 23 6 -0.000000002 0.000000197 0.000000232 24 6 -0.000000021 -0.000000074 -0.000000529 25 6 0.000000165 0.000000009 0.000002194 26 6 -0.000000003 -0.000000346 -0.000000608 27 6 -0.000000021 0.000000577 -0.000000114 28 6 0.000000059 0.000000038 -0.000000598 29 6 -0.000000118 0.000001044 -0.000000120 30 6 -0.000000130 0.000000645 -0.000000056 31 6 0.000000119 0.000001171 -0.000000177 32 1 0.000000163 -0.000000692 -0.000000908 33 1 0.000000026 -0.000000682 0.000000594 34 1 0.000000103 -0.000001086 0.000000383 35 1 0.000000002 0.000000871 -0.000001081 36 1 0.000000072 0.000000611 -0.000001319 37 1 0.000000191 0.000000249 -0.000001850 38 1 -0.000000196 0.000000649 0.000000744 39 1 -0.000000200 0.000001211 0.000000220 40 1 0.000000177 -0.000000864 -0.000000346 41 1 -0.000000163 0.000001388 0.000000181 42 1 0.000000034 -0.000001472 0.000001473 43 1 0.000000240 -0.000001621 -0.000000867 44 1 -0.000000390 0.000000499 0.000002671 45 1 0.000000211 -0.000000955 -0.000000743 46 1 -0.000000099 0.000000934 -0.000000203 47 1 0.000000091 -0.000000299 -0.000000489 48 1 -0.000000165 0.000001584 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 RMS 0.000000734 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 0.000000059 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.64D-11 DEPred=-2.40D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.05995054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41813 0.58187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 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-0.00000 0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13594 -0.00000 -0.00000 0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 0.00000 -0.00000 0.01397 D103 0.00488 -0.00000 -0.00000 0.00000 -0.00000 0.00488 D104 -3.12839 0.00000 -0.00000 0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 -0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 -0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000038 0.000004 NO Predicted change in Energy=-3.127817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721243 2.571822 2 9 0 -3.563306 -1.081512 1.750255 3 9 0 -7.003144 -1.086615 -1.416466 4 8 0 -0.861108 0.263020 -1.266415 5 7 0 -2.108797 2.032588 0.713276 6 7 0 1.543382 -1.030780 0.240098 7 7 0 -1.804682 2.730439 -0.400520 8 7 0 -3.487980 3.731861 0.714509 9 7 0 8.626448 0.976594 -1.667288 10 6 0 -1.548772 -0.219157 -0.143081 11 6 0 -0.888388 -1.573938 0.260458 12 6 0 -1.411880 0.799742 1.011148 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801918 -2.522858 -0.936001 15 6 0 0.473209 -1.397040 0.874663 16 6 0 -3.961895 -0.872442 0.475504 17 6 0 -3.506022 -0.265226 -1.770079 18 6 0 2.642918 -0.977240 1.065332 19 6 0 -5.298926 -1.091093 0.190662 20 6 0 -4.839355 -0.472335 -2.107392 21 6 0 -3.115116 2.640398 1.360359 22 6 0 2.394474 -1.319057 2.371414 23 6 0 -5.715840 -0.882089 -1.115290 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661455 3.737622 -0.355470 26 6 0 5.118844 -0.609044 1.251260 27 6 0 3.995111 -0.122729 -0.828458 28 6 0 6.325095 -0.212465 0.699463 29 6 0 5.196990 0.275473 -1.390854 30 6 0 6.371539 0.234040 -0.628605 31 6 0 7.614827 0.643472 -1.202021 32 1 0 -1.536540 -2.017188 1.023376 33 1 0 -0.351223 1.024854 1.150461 34 1 0 -1.821704 0.405572 1.941218 35 1 0 -0.139622 -2.106757 -1.696434 36 1 0 -1.790436 -2.680085 -1.375171 37 1 0 -0.406715 -3.491402 -0.618875 38 1 0 -1.041925 1.220497 -1.327630 39 1 0 -2.795737 0.047135 -2.527375 40 1 0 -5.987951 -1.412743 0.962332 41 1 0 -5.199573 -0.321579 -3.118699 42 1 0 -3.531540 2.262171 2.283748 43 1 0 3.077078 -1.351385 3.208470 44 1 0 -2.680769 4.500107 -1.121931 45 1 0 5.103974 -0.961157 2.277610 46 1 0 3.079664 -0.093593 -1.408902 47 1 0 7.235629 -0.248673 1.288008 48 1 0 5.233726 0.620555 -2.418743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608798 4.267310 6.290360 0.000000 5 N 5.067101 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790253 7 N 5.927949 4.716944 6.528863 2.779975 1.349082 8 N 7.147250 4.924125 6.333652 4.780939 2.188533 9 N 9.349039 12.825970 15.767178 9.522794 11.046614 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665045 2.951954 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915704 4.113236 6.383482 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020002 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244775 9.960813 4.387880 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947520 3.769020 6.059550 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131821 5.853409 23 C 7.483952 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620266 11.117792 5.178965 6.584048 25 C 7.067911 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546679 7.714041 27 C 4.969550 8.043549 11.056059 4.891163 6.654324 28 C 6.078417 9.981977 13.523433 7.465405 8.727599 29 C 6.287439 9.404826 12.275961 6.059390 7.803162 30 C 6.763993 10.300039 13.462801 7.260774 8.772201 31 C 8.189153 11.689404 14.721558 8.484714 10.007341 32 H 2.771179 2.347684 6.058263 3.301317 4.101746 33 H 3.279880 3.887674 7.436092 2.584892 2.072613 34 H 3.390620 2.298056 6.352006 3.351413 2.058505 35 H 4.375481 4.965119 6.944567 2.514220 5.178661 36 H 4.786863 3.932784 5.450979 3.088259 5.164518 37 H 3.825543 4.624328 7.066260 3.836856 5.931793 38 H 5.200370 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862088 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849637 3.386124 6.079307 4.871495 2.131499 43 H 2.447902 6.803964 11.093737 6.175776 6.676119 44 H 8.004248 6.338990 7.069734 4.613562 3.127904 45 H 4.436945 8.684143 12.658762 7.045632 7.964529 46 H 4.894650 7.421947 10.131592 3.959439 5.995365 47 H 6.780631 10.840862 14.517540 8.505531 9.636014 48 H 7.110597 9.882578 12.395966 6.213107 8.106542 6 7 8 9 10 6 N 0.000000 7 N 5.076090 0.000000 8 N 6.944236 2.253803 0.000000 9 N 7.605097 10.653129 12.650052 0.000000 10 C 3.219779 2.971847 4.484030 10.357999 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560744 2.423776 3.604928 10.391021 1.545683 13 C 4.661748 3.413566 4.376848 11.802355 1.533383 14 C 3.018267 5.374886 7.004329 10.083404 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289725 4.634795 12.902592 2.575382 17 C 5.488476 3.707324 4.706400 12.196291 2.545599 18 C 1.375811 5.973002 7.738645 6.862019 4.427778 19 C 6.842752 5.211846 5.178303 14.200117 3.864622 20 C 6.823628 4.730794 5.240668 13.550680 3.840644 21 C 6.036069 2.196824 1.321908 12.239249 3.590378 22 C 2.313000 6.458711 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440593 14.472755 4.330026 24 C 2.450739 6.681803 8.582103 5.392648 5.533338 25 C 6.385375 1.323068 1.352047 11.694482 4.115734 26 C 3.739551 7.862298 9.654479 4.830679 6.822998 27 C 2.824419 6.477754 8.557760 4.833366 5.586921 28 C 4.872929 8.715728 10.576123 3.508789 7.918820 29 C 4.208938 7.485388 9.581643 3.511291 6.878002 30 C 5.066115 8.551878 10.547456 2.591305 7.948110 31 C 6.461059 9.681167 11.682618 1.162248 9.264828 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940054 2.725272 4.166196 9.409602 2.157531 34 H 4.034937 3.299853 3.917332 11.068481 2.192961 35 H 2.782155 5.277337 7.149378 9.292571 2.821639 36 H 4.055076 5.497628 6.954241 11.043917 2.762719 37 H 3.255054 6.380697 7.965402 10.132136 3.498323 38 H 3.769593 1.929056 4.057150 9.677411 1.932008 39 H 5.258209 3.564523 4.956432 11.492170 2.703829 40 H 7.575519 6.043431 5.725227 15.040096 4.727884 41 H 7.566500 5.313059 5.835530 13.962475 4.710960 42 H 6.385519 3.225927 2.150441 12.848349 3.997230 43 H 3.356522 7.315578 8.669442 7.745193 5.823515 44 H 7.091494 2.102306 2.148093 11.856041 4.950860 45 H 4.102940 8.278273 9.914100 5.632488 7.118241 46 H 2.440836 5.731389 7.891572 5.654987 4.800051 47 H 5.840503 9.667133 11.452918 3.488472 8.900258 48 H 4.838903 7.619975 9.775768 3.493138 7.203196 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483824 17 C 3.561996 3.640715 1.396149 3.620051 4.910188 18 C 3.670694 4.427413 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852051 5.820567 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423365 22 C 3.911302 4.563766 6.183126 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543763 7.031998 5.322558 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685259 8.328176 6.595621 4.727017 27 C 5.209636 5.785382 7.039585 5.365042 4.114399 28 C 7.353956 7.809128 9.428932 7.668570 5.973146 29 C 6.571071 7.051357 8.307929 6.635092 5.499452 30 C 7.534305 7.974360 9.425683 7.691129 6.301630 31 C 8.908446 9.295374 10.723866 8.996556 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903504 6.380762 5.604762 43 H 4.946233 5.441168 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352386 6.867390 8.598833 6.902591 4.858214 46 H 4.552320 5.179638 6.189228 4.603438 3.702330 47 H 8.295290 8.715230 10.415139 8.644090 6.871675 48 H 7.033789 7.480664 8.555453 6.964809 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806563 4.478978 4.968642 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903839 7.786317 1.469629 9.254919 9.154904 25 C 4.861518 4.328649 7.237747 5.529105 5.053337 26 C 9.117620 9.145218 2.510049 10.482708 10.510231 27 C 8.097922 7.561346 2.478921 9.399758 8.933403 28 C 10.310572 10.136680 3.778513 11.668278 11.514812 29 C 9.417334 8.728035 3.758380 10.702007 10.089642 30 C 10.450992 9.955825 4.270742 11.773994 11.330045 31 C 11.795448 11.172364 5.699779 13.103942 12.536801 32 H 2.737326 3.840784 4.307101 3.963156 4.805919 33 H 4.134278 4.488499 3.602847 5.466096 5.744433 34 H 2.891722 4.130450 4.755229 4.170793 5.125248 35 H 4.566249 3.837879 4.079913 5.586692 4.992766 36 H 3.377544 2.988433 5.339510 4.157671 3.834868 37 H 4.549277 4.619436 4.296257 5.509134 5.565855 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644276 4.777226 7.078295 4.330015 5.335729 43 H 7.566085 8.324836 2.218450 8.906871 9.576065 44 H 5.749554 4.879502 7.945256 6.311827 5.509610 45 H 9.243671 9.539400 2.743479 10.610964 10.878280 46 H 7.330835 6.597815 2.663345 8.588036 7.958781 47 H 11.244278 11.168493 4.655468 12.610666 12.545278 48 H 9.755263 8.808437 4.626447 10.985239 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794542 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590020 7.924486 0.000000 26 C 8.852619 3.030026 11.093489 1.402127 9.055834 27 C 7.936064 3.772588 9.744818 1.401826 7.709468 28 C 9.883986 4.412454 12.195320 2.423649 9.872900 29 C 9.069352 4.954926 10.977511 2.423791 8.649489 30 C 9.987150 5.218168 12.148553 2.801346 9.692506 31 C 11.210940 6.623674 13.417956 4.230402 10.765333 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619762 3.868348 34 H 2.646651 4.575540 5.115135 6.014868 4.133100 35 H 6.382244 4.856902 5.738619 4.878539 6.504967 36 H 6.127434 5.779513 4.325405 6.384901 6.556327 37 H 6.989404 4.637625 5.936476 5.353091 7.577072 38 H 3.679610 5.651646 5.129467 5.596206 3.147045 39 H 4.684174 7.266561 3.374083 7.406546 4.284262 40 H 4.983930 8.500548 2.161516 9.970626 6.271239 41 H 5.760229 9.423686 2.143443 9.829093 5.527621 42 H 1.081255 6.924631 5.119667 8.182873 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457566 44 H 3.131922 8.474917 6.178975 8.491065 1.081304 45 H 9.020310 2.734645 11.339595 2.163448 9.450584 46 H 7.315655 4.032621 8.835656 2.144818 6.982004 47 H 10.746622 5.075064 13.187782 3.407519 10.795547 48 H 9.384271 5.896529 11.128788 3.407726 8.735393 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709765 4.911587 6.804967 6.148376 6.999000 34 H 7.048170 6.464174 8.264034 7.770566 8.588518 35 H 6.211562 4.667522 7.149911 5.852164 7.001058 36 H 7.676295 6.349135 8.732416 7.586810 8.698697 37 H 6.506704 5.546887 7.603072 6.796088 7.734581 38 H 6.924808 5.236904 7.774025 6.310399 7.511404 39 H 8.794842 7.002199 9.678298 8.076355 9.363719 40 H 11.139582 10.224118 12.374201 11.553807 12.569804 41 H 11.209322 9.477709 12.141179 10.556062 11.849047 42 H 9.172734 8.486698 10.285283 9.676617 10.519795 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125523 10.326248 8.943095 10.019331 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314901 3.267284 0.000000 34 H 9.949104 2.606437 1.780764 0.000000 35 H 8.242553 3.058884 4.237520 4.730086 0.000000 36 H 9.976722 2.501384 4.709217 4.529977 1.776824 37 H 9.043361 2.479274 4.850793 4.872645 1.774743 38 H 8.676871 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295909 4.523059 4.587541 3.519185 40 H 13.926522 4.492676 6.144100 4.649957 6.461706 41 H 12.992838 5.783570 6.598872 6.127112 5.550928 42 H 11.790347 4.886867 3.595791 2.547121 6.814286 43 H 6.634988 5.148145 4.651361 5.356388 5.914037 44 H 10.994515 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839937 5.913872 7.067258 6.678377 46 H 4.599323 5.561072 4.424053 5.957841 3.807795 47 H 2.672071 8.952576 7.694226 9.104395 8.170293 48 H 2.674057 8.040048 6.640356 8.296660 6.069005 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126649 4.676649 2.427349 0.000000 40 H 4.968823 6.162080 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391011 7.161937 4.508361 5.347400 4.613576 43 H 6.816737 5.600451 6.645071 8.327409 9.339360 44 H 7.239612 8.323978 3.672052 4.670916 7.088258 45 H 7.989394 6.720079 7.451809 9.301074 11.178760 46 H 5.514431 4.931945 4.326769 5.982569 9.464911 47 H 9.719780 8.518034 8.804426 10.736525 13.278711 48 H 7.830844 7.208487 6.397988 8.050646 11.895041 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794835 4.163030 9.281440 0.000000 45 H 11.648704 9.217483 2.264307 10.098739 0.000000 46 H 8.457018 7.930530 4.785621 7.373400 4.294283 47 H 13.193128 11.100800 4.711443 11.255828 2.455788 48 H 10.499109 10.081578 6.340758 8.909090 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978292880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2429 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3053 1658. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000259 -0.000001332 -0.000000960 2 9 0.000000143 -0.000001148 -0.000000410 3 9 -0.000000048 0.000000359 -0.000000126 4 8 -0.000000086 0.000000636 0.000000239 5 7 -0.000000007 -0.000000603 0.000001265 6 7 0.000000064 0.000000002 -0.000000620 7 7 -0.000000213 0.000000092 0.000001683 8 7 -0.000000107 -0.000000500 0.000002213 9 7 -0.000000153 0.000001411 0.000000074 10 6 -0.000000008 -0.000000016 0.000000023 11 6 0.000000101 -0.000000187 -0.000000728 12 6 -0.000000023 -0.000000608 0.000000565 13 6 -0.000000031 0.000000067 -0.000000007 14 6 0.000000087 0.000000436 -0.000001270 15 6 0.000000096 -0.000000525 -0.000000706 16 6 0.000000095 -0.000000512 -0.000000086 17 6 -0.000000092 0.000000749 0.000000110 18 6 0.000000113 -0.000000460 -0.000000574 19 6 0.000000125 -0.000000409 -0.000000182 20 6 -0.000000103 0.000000864 0.000000065 21 6 -0.000000056 -0.000000934 0.000001636 22 6 0.000000223 -0.000001176 -0.000000817 23 6 -0.000000028 0.000000281 -0.000000136 24 6 0.000000055 -0.000000056 -0.000000477 25 6 -0.000000348 0.000000058 0.000002266 26 6 0.000000143 -0.000000402 -0.000000570 27 6 -0.000000039 0.000000689 -0.000000285 28 6 0.000000046 -0.000000032 -0.000000436 29 6 -0.000000090 0.000001053 -0.000000102 30 6 -0.000000056 0.000000701 -0.000000195 31 6 -0.000000132 0.000001059 -0.000000042 32 1 0.000000170 -0.000000638 -0.000000963 33 1 0.000000015 -0.000000654 0.000000630 34 1 0.000000087 -0.000001175 0.000000382 35 1 0.000000025 0.000000912 -0.000001095 36 1 0.000000066 0.000000639 -0.000001297 37 1 0.000000156 0.000000309 -0.000001817 38 1 -0.000000155 0.000000646 0.000000777 39 1 -0.000000152 0.000001203 0.000000239 40 1 0.000000119 -0.000000873 -0.000000360 41 1 -0.000000172 0.000001386 0.000000184 42 1 -0.000000008 -0.000001462 0.000001522 43 1 0.000000254 -0.000001572 -0.000000877 44 1 -0.000000319 0.000000426 0.000002668 45 1 0.000000182 -0.000000958 -0.000000782 46 1 -0.000000093 0.000000938 -0.000000182 47 1 0.000000080 -0.000000297 -0.000000516 48 1 -0.000000187 0.000001615 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000021 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= -7.28D-12 DEPred=-3.13D-11 R= 2.33D-01 Trust test= 2.33D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.01066941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 0.00000 0.00000 0.00001 0.00001 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 1.08934 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-0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000035 0.000004 NO Predicted change in Energy=-7.036870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721287 2.571814 2 9 0 -3.563298 -1.081498 1.750265 3 9 0 -7.003159 -1.086596 -1.416431 4 8 0 -0.861111 0.262989 -1.266435 5 7 0 -2.108768 2.032586 0.713249 6 7 0 1.543374 -1.030789 0.240098 7 7 0 -1.804657 2.730421 -0.400557 8 7 0 -3.487923 3.731882 0.714485 9 7 0 8.626424 0.976671 -1.667257 10 6 0 -1.548771 -0.219172 -0.143092 11 6 0 -0.888394 -1.573955 0.260455 12 6 0 -1.411863 0.799735 1.011127 13 6 0 -3.027574 -0.455760 -0.472381 14 6 0 -0.801930 -2.522883 -0.935999 15 6 0 0.473203 -1.397062 0.874659 16 6 0 -3.961895 -0.872434 0.475515 17 6 0 -3.506033 -0.265239 -1.770075 18 6 0 2.642911 -0.977258 1.065331 19 6 0 -5.298929 -1.091076 0.190685 20 6 0 -4.839369 -0.472340 -2.107377 21 6 0 -3.115068 2.640420 1.360341 22 6 0 2.394470 -1.319094 2.371409 23 6 0 -5.715851 -0.882078 -1.115267 24 6 0 3.936037 -0.568145 0.499414 25 6 0 -2.661413 3.737619 -0.355506 26 6 0 5.118838 -0.609070 1.251256 27 6 0 3.995093 -0.122686 -0.828439 28 6 0 6.325086 -0.212472 0.699466 29 6 0 5.196969 0.275536 -1.390828 30 6 0 6.371522 0.234078 -0.628587 31 6 0 7.614807 0.643531 -1.201996 32 1 0 -1.536549 -2.017197 1.023375 33 1 0 -0.351203 1.024836 1.150435 34 1 0 -1.821687 0.405575 1.941202 35 1 0 -0.139628 -2.106791 -1.696433 36 1 0 -1.790448 -2.680103 -1.375170 37 1 0 -0.406736 -3.491428 -0.618866 38 1 0 -1.041919 1.220467 -1.327656 39 1 0 -2.795750 0.047109 -2.527379 40 1 0 -5.987952 -1.412714 0.962361 41 1 0 -5.199594 -0.321589 -3.118684 42 1 0 -3.531486 2.262209 2.283739 43 1 0 3.077075 -1.351428 3.208464 44 1 0 -2.680724 4.500096 -1.121974 45 1 0 5.103974 -0.961220 2.277594 46 1 0 3.079643 -0.093532 -1.408877 47 1 0 7.235623 -0.248700 1.288005 48 1 0 5.233699 0.620652 -2.418706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608814 4.267310 6.290360 0.000000 5 N 5.067121 3.590066 6.182224 2.933815 0.000000 6 N 2.560281 5.325530 8.705770 3.118502 4.790228 7 N 5.927971 4.716946 6.528862 2.779972 1.349082 8 N 7.147268 4.924140 6.333674 4.780942 2.188533 9 N 9.349038 12.825944 15.767176 9.522780 11.046544 10 C 3.857086 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359230 2.388828 3.834250 12 C 3.665064 2.951954 6.380743 2.403896 1.447180 13 C 5.008229 2.370380 4.134545 2.416750 2.905475 14 C 3.915694 4.113241 6.383493 2.806024 5.017981 15 C 1.748711 4.142416 7.825693 3.020008 4.295942 16 C 5.219830 1.351878 3.588121 3.733422 3.453945 17 C 6.246787 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244761 9.960811 4.387883 5.635741 19 C 6.524274 2.333408 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132122 4.656906 21 C 5.947537 3.769035 6.059568 4.199101 1.341949 22 C 1.711967 5.994770 10.134950 5.131832 5.853410 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620249 11.117791 5.178962 6.584011 25 C 7.067932 5.335874 6.576426 4.017951 2.086814 26 C 4.704571 8.709288 12.421248 6.546683 7.714019 27 C 4.969549 8.043526 11.056058 4.891146 6.654256 28 C 6.078417 9.981960 13.523432 7.465404 8.727564 29 C 6.287438 9.404802 12.275960 6.059371 7.803087 30 C 6.763992 10.300016 13.462800 7.260763 8.772143 31 C 8.189152 11.689380 14.721557 8.484701 10.007275 32 H 2.771177 2.347682 6.058258 3.301317 4.101750 33 H 3.279902 3.887672 7.436092 2.584894 2.072613 34 H 3.390637 2.298054 6.352002 3.351413 2.058506 35 H 4.375471 4.965125 6.944584 2.514218 5.178660 36 H 4.786855 3.932795 5.450993 3.088249 5.164519 37 H 3.825526 4.624330 7.066266 3.836854 5.931793 38 H 5.200388 4.596737 6.392714 0.976322 2.441925 39 H 6.453558 4.490113 4.496863 2.319356 3.862089 40 H 6.927115 2.570883 2.606847 5.836095 5.194248 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849652 3.386145 6.079331 4.871500 2.131500 43 H 2.447903 6.803952 11.093733 6.175789 6.676123 44 H 8.004270 6.338997 7.069744 4.613561 3.127905 45 H 4.436944 8.684132 12.658760 7.045642 7.964528 46 H 4.894649 7.421921 10.131590 3.959412 5.995282 47 H 6.780631 10.840846 14.517540 8.505533 9.635988 48 H 7.110596 9.882550 12.395965 6.213080 8.106450 6 7 8 9 10 6 N 0.000000 7 N 5.076067 0.000000 8 N 6.944208 2.253803 0.000000 9 N 7.605097 10.653057 12.649952 0.000000 10 C 3.219770 2.971846 4.484036 10.357978 0.000000 11 C 2.491774 4.450183 5.925842 10.037606 1.560251 12 C 3.560720 2.423776 3.604929 10.390970 1.545683 13 C 4.661743 3.413566 4.376862 11.802341 1.533383 14 C 3.018277 5.374882 7.004337 10.083426 2.548245 15 C 1.296953 4.883742 6.482457 8.864026 2.551788 16 C 5.512575 4.289726 4.634813 12.902575 2.575382 17 C 5.488476 3.707323 4.706416 12.196287 2.545599 18 C 1.375811 5.972987 7.738619 6.862019 4.427773 19 C 6.842747 5.211846 5.178324 14.200105 3.864622 20 C 6.823630 4.730792 5.240687 13.550680 3.840645 21 C 6.036041 2.196824 1.321908 12.239160 3.590384 22 C 2.313000 6.458717 7.928449 7.772941 4.804341 23 C 7.386168 5.372001 5.440615 14.472750 4.330026 24 C 2.450739 6.681771 8.582055 5.392648 5.533328 25 C 6.385350 1.323068 1.352047 11.694391 4.115737 26 C 3.739550 7.862282 9.654446 4.830678 6.822993 27 C 2.824421 6.477685 8.557677 4.833366 5.586899 28 C 4.872928 8.715698 10.576072 3.508789 7.918811 29 C 4.208939 7.485310 9.581546 3.511291 6.877979 30 C 5.066115 8.551820 10.547376 2.591305 7.948094 31 C 6.461059 9.681100 11.682526 1.162248 9.264809 32 H 3.327529 4.963803 6.079077 10.931092 2.143289 33 H 2.940022 2.725275 4.166192 9.409543 2.157530 34 H 4.034914 3.299853 3.917332 11.068431 2.192960 35 H 2.782162 5.277332 7.149385 9.292592 2.821641 36 H 4.055083 5.497622 6.954253 11.043937 2.762717 37 H 3.255071 6.380693 7.965409 10.132177 3.498323 38 H 3.769582 1.929052 4.057152 9.677377 1.932008 39 H 5.258212 3.564519 4.956444 11.492170 2.703829 40 H 7.575513 6.043432 5.725248 15.040081 4.727885 41 H 7.566504 5.313057 5.835549 13.962481 4.710960 42 H 6.385492 3.225927 2.150441 12.848259 3.997239 43 H 3.356522 7.315588 8.669439 7.745190 5.823520 44 H 7.091470 2.102305 2.148093 11.855946 4.950861 45 H 4.102938 8.278278 9.914092 5.632488 7.118242 46 H 2.440839 5.731300 7.891475 5.654987 4.800022 47 H 5.840503 9.667112 11.452877 3.488471 8.900252 48 H 4.838905 7.619876 9.775649 3.493137 7.203168 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834284 4.483821 17 C 3.561997 3.640715 1.396149 3.620057 4.910190 18 C 3.670694 4.427396 5.898383 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852060 5.820563 20 C 4.736073 4.805315 2.440510 4.677368 6.162068 21 C 4.891705 2.531991 3.599007 6.106019 5.423360 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086685 2.796763 5.183724 6.521458 24 C 4.933953 5.543734 7.031991 5.322569 3.580382 25 C 5.633455 3.472783 4.210957 6.556564 6.140364 26 C 6.164376 6.685241 8.328173 6.595624 4.727016 27 C 5.209637 5.785330 7.039572 5.365067 4.114400 28 C 7.353955 7.809102 9.428927 7.668578 5.973146 29 C 6.571073 7.051301 8.307915 6.635119 5.499453 30 C 7.534306 7.974316 9.425672 7.691148 6.301630 31 C 8.908447 9.295326 10.723854 8.996576 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573187 34 H 2.759436 1.090117 2.832216 4.230137 3.107014 35 H 2.161937 4.171013 3.544635 1.090888 2.736748 36 H 2.170837 4.236392 2.700595 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771426 3.741290 39 H 3.746715 3.873321 2.128294 3.621142 4.934121 40 H 5.150161 5.083099 3.426089 5.633033 6.461769 41 H 5.619024 5.714859 3.426162 5.380451 7.020260 42 H 5.078953 2.872485 3.903521 6.380775 5.604757 43 H 4.946233 5.441172 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010268 7.272323 6.979275 45 H 6.352384 6.867389 8.598833 6.902584 4.858212 46 H 4.552322 5.179572 6.189211 4.603473 3.702331 47 H 8.295289 8.715210 10.415135 8.644094 6.871675 48 H 7.033792 7.480596 8.555435 6.964844 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631918 6.808525 0.000000 19 C 1.384410 2.782277 7.990669 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720239 4.288964 6.806537 4.478996 4.968658 22 C 6.648105 7.285495 1.372740 7.999746 8.550144 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903828 7.786318 1.469629 9.254911 9.154906 25 C 4.861527 4.328656 7.237727 5.529115 5.053346 26 C 9.117612 9.145221 2.510049 10.482701 10.510234 27 C 8.097906 7.561342 2.478922 9.399747 8.933402 28 C 10.310562 10.136682 3.778513 11.668270 11.514815 29 C 9.417318 8.728030 3.758380 10.701995 10.089641 30 C 10.450978 9.955823 4.270742 11.773983 11.330046 31 C 11.795432 11.172361 5.699778 13.103930 12.536801 32 H 2.737322 3.840780 4.307101 3.963152 4.805915 33 H 4.134277 4.488499 3.602825 5.466095 5.744434 34 H 2.891719 4.130447 4.755210 4.170790 5.125245 35 H 4.566259 3.837892 4.079915 5.586705 4.992782 36 H 3.377556 2.988436 5.339513 4.157685 3.834875 37 H 4.549281 4.619439 4.296268 5.509139 5.565860 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642454 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644298 4.777243 7.078265 4.330040 5.335749 43 H 7.566079 8.324841 2.218450 8.906864 9.576067 44 H 5.749561 4.879507 7.945238 6.311836 5.509618 45 H 9.243666 9.539405 2.743478 10.610959 10.878284 46 H 7.330817 6.597808 2.663345 8.588024 7.958778 47 H 11.244270 11.168496 4.655468 12.610658 12.545281 48 H 9.755244 8.808430 4.626447 10.985226 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029980 8.838846 0.000000 24 C 7.794496 2.538645 9.791052 0.000000 25 C 2.086570 7.652997 5.590029 7.924446 0.000000 26 C 8.852587 3.030026 11.093487 1.402127 9.055810 27 C 7.935988 3.772587 9.744813 1.401826 7.709390 28 C 9.883939 4.412454 12.195318 2.423649 9.872859 29 C 9.069265 4.954925 10.977507 2.423791 8.649398 30 C 9.987077 5.218167 12.148550 2.801346 9.692435 31 C 11.210858 6.623672 13.417952 4.230402 10.765250 32 H 4.929367 4.213960 4.829995 5.685375 6.023664 33 H 3.208289 3.810972 6.127738 4.619724 3.868348 34 H 2.646651 4.575537 5.115131 6.014838 4.133100 35 H 6.382250 4.856898 5.738635 4.878548 6.504968 36 H 6.127447 5.779511 4.325417 6.384910 6.556329 37 H 6.989412 4.637622 5.936482 5.353113 7.577073 38 H 3.679611 5.651657 5.129468 5.596193 3.147045 39 H 4.684184 7.266569 3.374083 7.406550 4.284266 40 H 4.983949 8.500540 2.161516 9.970616 6.271249 41 H 5.760243 9.423690 2.143443 9.829098 5.527629 42 H 1.081255 6.924620 5.119690 8.182825 3.146343 43 H 7.595594 1.080581 9.809714 2.947931 8.457572 44 H 3.131922 8.474922 6.178984 8.491025 1.081304 45 H 9.020300 2.734646 11.339594 2.163448 9.450584 46 H 7.315565 4.032620 8.835651 2.144818 6.981907 47 H 10.746583 5.075064 13.187781 3.407519 10.795517 48 H 9.384165 5.896528 11.128783 3.407726 8.735277 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429057 32 H 6.806536 6.133307 8.072624 7.511676 8.386586 33 H 5.709743 4.911521 6.804935 6.148308 6.998947 34 H 7.048151 6.464125 8.264006 7.770513 8.588475 35 H 6.211563 4.667548 7.149916 5.852192 7.001075 36 H 7.676297 6.349156 8.732423 7.586834 8.698713 37 H 6.506713 5.546931 7.603090 6.796135 7.734616 38 H 6.924805 5.236867 7.774015 6.310358 7.511377 39 H 8.794849 7.002199 9.678304 8.076354 9.363720 40 H 11.139573 10.224105 12.374190 11.553794 12.569791 41 H 11.209329 9.477713 12.141186 10.556068 11.849054 42 H 9.172697 8.486623 10.285231 9.676531 10.519721 43 H 2.924133 4.318466 4.259326 5.319253 5.300016 44 H 9.621277 8.125443 10.326208 8.943000 10.019257 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314844 3.267286 0.000000 34 H 9.949057 2.606441 1.780764 0.000000 35 H 8.242572 3.058884 4.237512 4.730084 0.000000 36 H 9.976741 2.501386 4.709213 4.529979 1.776824 37 H 9.043399 2.479272 4.850789 4.872645 1.774744 38 H 8.676840 4.031684 2.579980 3.457965 3.467098 39 H 10.511520 4.295905 4.523060 4.587539 3.519196 40 H 13.926508 4.492672 6.144100 4.649953 6.461719 41 H 12.992844 5.783565 6.598873 6.127109 5.550945 42 H 11.790263 4.886880 3.595785 2.547122 6.814295 43 H 6.634985 5.148144 4.651366 5.356388 5.914031 44 H 10.994428 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913871 7.067254 6.678367 46 H 4.599323 5.561076 4.423972 5.957782 3.807835 47 H 2.672070 8.952576 7.694202 9.104373 8.170294 48 H 2.674057 8.040052 6.640276 8.296598 6.069042 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972027 4.807057 0.000000 39 H 3.126645 4.676650 2.427349 0.000000 40 H 4.968839 6.162085 6.053186 4.949699 0.000000 41 H 4.497188 6.266454 4.782465 2.502807 4.297323 42 H 6.391031 7.161949 4.508364 5.347413 4.613602 43 H 6.816734 5.600446 6.645084 8.327417 9.339349 44 H 7.239611 8.323977 3.672051 4.670919 7.088267 45 H 7.989387 6.720072 7.451818 9.301083 11.178752 46 H 5.514460 4.932003 4.326715 5.982564 9.464897 47 H 9.719783 8.518045 8.804422 10.736532 13.278701 48 H 7.830875 7.208546 6.397934 8.050641 11.895026 41 42 43 44 45 41 H 0.000000 42 H 6.216491 0.000000 43 H 10.468840 7.588581 0.000000 44 H 5.794843 4.163030 9.281448 0.000000 45 H 11.648710 9.217467 2.264310 10.098741 0.000000 46 H 8.457021 7.930444 4.785618 7.373300 4.294283 47 H 13.193136 11.100756 4.711443 11.255799 2.455789 48 H 10.499113 10.081476 6.340755 8.908967 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757868 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984300367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3072 364. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000311 -0.000001368 -0.000000791 2 9 0.000000194 -0.000001197 -0.000000146 3 9 -0.000000035 0.000000363 -0.000000162 4 8 -0.000000047 0.000000637 0.000000337 5 7 -0.000000143 -0.000000259 0.000001324 6 7 -0.000000044 -0.000000139 -0.000000571 7 7 -0.000000210 0.000000068 0.000001589 8 7 -0.000000301 -0.000000863 0.000002462 9 7 -0.000000233 0.000001339 0.000000108 10 6 -0.000000097 0.000000015 -0.000000038 11 6 0.000000158 -0.000000321 -0.000000853 12 6 0.000000084 -0.000000772 0.000000595 13 6 0.000000018 0.000000047 0.000000110 14 6 0.000000021 0.000000563 -0.000001206 15 6 0.000000142 -0.000000299 -0.000000885 16 6 0.000000170 -0.000000383 -0.000000545 17 6 -0.000000081 0.000000757 0.000000143 18 6 0.000000300 -0.000000367 -0.000000585 19 6 -0.000000126 -0.000000440 -0.000000374 20 6 -0.000000023 0.000000879 0.000000042 21 6 -0.000000218 -0.000000826 0.000001643 22 6 0.000000078 -0.000001161 -0.000000848 23 6 -0.000000001 0.000000211 0.000000186 24 6 0.000000014 -0.000000062 -0.000000527 25 6 0.000000050 0.000000012 0.000002170 26 6 0.000000015 -0.000000363 -0.000000603 27 6 -0.000000030 0.000000610 -0.000000158 28 6 0.000000055 0.000000012 -0.000000536 29 6 -0.000000127 0.000001043 -0.000000123 30 6 -0.000000109 0.000000658 -0.000000104 31 6 0.000000066 0.000001154 -0.000000143 32 1 0.000000172 -0.000000677 -0.000000921 33 1 0.000000018 -0.000000667 0.000000602 34 1 0.000000099 -0.000001102 0.000000385 35 1 0.000000007 0.000000881 -0.000001082 36 1 0.000000077 0.000000620 -0.000001308 37 1 0.000000182 0.000000270 -0.000001842 38 1 -0.000000187 0.000000664 0.000000746 39 1 -0.000000191 0.000001213 0.000000225 40 1 0.000000175 -0.000000864 -0.000000356 41 1 -0.000000168 0.000001390 0.000000176 42 1 0.000000045 -0.000001447 0.000001430 43 1 0.000000256 -0.000001602 -0.000000860 44 1 -0.000000368 0.000000501 0.000002645 45 1 0.000000202 -0.000000951 -0.000000744 46 1 -0.000000092 0.000000933 -0.000000197 47 1 0.000000093 -0.000000298 -0.000000491 48 1 -0.000000172 0.000001589 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002645 RMS 0.000000731 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 0.000000048 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= -5.91D-12 DEPred=-7.04D-12 R= 8.40D-01 Trust test= 8.40D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.30530700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.826798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721196 2.571832 2 9 0 -3.563314 -1.081522 1.750245 3 9 0 -7.003128 -1.086637 -1.416502 4 8 0 -0.861105 0.263053 -1.266394 5 7 0 -2.108827 2.032591 0.713302 6 7 0 1.543390 -1.030769 0.240099 7 7 0 -1.804710 2.730458 -0.400483 8 7 0 -3.488043 3.731837 0.714532 9 7 0 8.626473 0.976513 -1.667320 10 6 0 -1.548774 -0.219139 -0.143070 11 6 0 -0.888380 -1.573919 0.260461 12 6 0 -1.411897 0.799751 1.011168 13 6 0 -3.027568 -0.455745 -0.472384 14 6 0 -0.801905 -2.522832 -0.936003 15 6 0 0.473215 -1.397015 0.874667 16 6 0 -3.961895 -0.872448 0.475493 17 6 0 -3.506011 -0.265214 -1.770083 18 6 0 2.642926 -0.977222 1.065333 19 6 0 -5.298922 -1.091109 0.190640 20 6 0 -4.839339 -0.472333 -2.107407 21 6 0 -3.115168 2.640375 1.360376 22 6 0 2.394477 -1.319019 2.371420 23 6 0 -5.715828 -0.882101 -1.115314 24 6 0 3.936058 -0.568144 0.499406 25 6 0 -2.661503 3.737625 -0.355435 26 6 0 5.118851 -0.609023 1.251262 27 6 0 3.995129 -0.122768 -0.828474 28 6 0 6.325106 -0.212465 0.699458 29 6 0 5.197012 0.275414 -1.390878 30 6 0 6.371557 0.234000 -0.628623 31 6 0 7.614849 0.643410 -1.202047 32 1 0 -1.536530 -2.017177 1.023377 33 1 0 -0.351243 1.024874 1.150486 34 1 0 -1.821719 0.405571 1.941234 35 1 0 -0.139614 -2.106721 -1.696436 36 1 0 -1.790423 -2.680066 -1.375171 37 1 0 -0.406692 -3.491374 -0.618883 38 1 0 -1.041932 1.220528 -1.327605 39 1 0 -2.795724 0.047158 -2.527372 40 1 0 -5.987949 -1.412770 0.962303 41 1 0 -5.199551 -0.321574 -3.118716 42 1 0 -3.531598 2.262130 2.283755 43 1 0 3.077081 -1.351341 3.208477 44 1 0 -2.680821 4.500118 -1.121888 45 1 0 5.103977 -0.961105 2.277623 46 1 0 3.079684 -0.093647 -1.408923 47 1 0 7.235637 -0.248658 1.288008 48 1 0 5.233752 0.620465 -2.418777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429956 0.000000 3 F 8.735258 4.675536 0.000000 4 O 4.608783 4.267309 6.290361 0.000000 5 N 5.067081 3.590054 6.182219 2.933816 0.000000 6 N 2.560281 5.325556 8.705769 3.118509 4.790280 7 N 5.927928 4.716939 6.528863 2.779979 1.349082 8 N 7.147231 4.924103 6.333626 4.780935 2.188533 9 N 9.349040 12.825996 15.767179 9.522810 11.046689 10 C 3.857065 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101158 6.359228 2.388828 3.834250 12 C 3.665026 2.951952 6.380745 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905469 14 C 3.915714 4.113232 6.383471 2.806032 5.017981 15 C 1.748713 4.142432 7.825694 3.019996 4.295949 16 C 5.219833 1.351878 3.588121 3.733421 3.453935 17 C 6.246778 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244789 9.960815 4.387878 5.635784 19 C 6.524283 2.333409 2.342486 4.863221 4.495263 20 C 7.390009 4.108629 2.353020 4.132122 4.656902 21 C 5.947502 3.768999 6.059530 4.199093 1.341949 22 C 1.711967 5.994793 10.134956 5.131809 5.853409 23 C 7.483954 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620284 11.117793 5.178969 6.584088 25 C 7.067890 5.335853 6.576403 4.017951 2.086813 26 C 4.704571 8.709319 12.421250 6.546678 7.714069 27 C 4.969550 8.043572 11.056060 4.891180 6.654391 28 C 6.078418 9.981997 13.523434 7.465409 8.727640 29 C 6.287439 9.404851 12.275962 6.059408 7.803238 30 C 6.763994 10.300062 13.462802 7.260786 8.772264 31 C 8.189154 11.689429 14.721560 8.484729 10.007411 32 H 2.771182 2.347688 6.058268 3.301318 4.101743 33 H 3.279858 3.887675 7.436093 2.584888 2.072613 34 H 3.390602 2.298058 6.352013 3.351413 2.058505 35 H 4.375491 4.965114 6.944548 2.514222 5.178662 36 H 4.786871 3.932775 5.450965 3.088270 5.164517 37 H 3.825561 4.624329 7.066252 3.836858 5.931793 38 H 5.200352 4.596734 6.392712 0.976322 2.441928 39 H 6.453543 4.490114 4.496863 2.319358 3.862090 40 H 6.927128 2.570882 2.606849 5.836095 5.194238 41 H 8.345636 5.192454 2.595331 4.753419 5.457017 42 H 5.849621 3.386096 6.079281 4.871489 2.131499 43 H 2.447901 6.803975 11.093742 6.175763 6.676117 44 H 8.004228 6.338978 7.069722 4.613563 3.127904 45 H 4.436946 8.684155 12.658764 7.045625 7.964538 46 H 4.894650 7.421972 10.131593 3.959466 5.995446 47 H 6.780632 10.840879 14.517542 8.505531 9.636047 48 H 7.110598 9.882605 12.395967 6.213133 8.106633 6 7 8 9 10 6 N 0.000000 7 N 5.076116 0.000000 8 N 6.944266 2.253803 0.000000 9 N 7.605097 10.653206 12.650160 0.000000 10 C 3.219788 2.971849 4.484023 10.358020 0.000000 11 C 2.491774 4.450188 5.925831 10.037604 1.560251 12 C 3.560768 2.423776 3.604928 10.391074 1.545683 13 C 4.661753 3.413566 4.376831 11.802369 1.533382 14 C 3.018258 5.374891 7.004319 10.083381 2.548245 15 C 1.296953 4.883747 6.482464 8.864026 2.551787 16 C 5.512590 4.289722 4.634773 12.902610 2.575381 17 C 5.488475 3.707327 4.706383 12.196295 2.545598 18 C 1.375812 5.973021 7.738675 6.862020 4.427784 19 C 6.842757 5.211844 5.178277 14.200131 3.864622 20 C 6.823625 4.730796 5.240647 13.550680 3.840644 21 C 6.036098 2.196825 1.321908 12.239343 3.590371 22 C 2.313000 6.458707 7.928460 7.772944 4.804334 23 C 7.386169 5.372002 5.440568 14.472760 4.330025 24 C 2.450739 6.681841 8.582156 5.392649 5.533350 25 C 6.385402 1.323068 1.352047 11.694579 4.115732 26 C 3.739551 7.862322 9.654521 4.830679 6.823005 27 C 2.824418 6.477824 8.557845 4.833367 5.586942 28 C 4.872929 8.715766 10.576183 3.508789 7.918830 29 C 4.208937 7.485468 9.581743 3.511292 6.878025 30 C 5.066115 8.551942 10.547543 2.591305 7.948128 31 C 6.461059 9.681239 11.682718 1.162248 9.264848 32 H 3.327527 4.963802 6.079058 10.931087 2.143289 33 H 2.940086 2.725269 4.166200 9.409663 2.157530 34 H 4.034959 3.299853 3.917331 11.068531 2.192962 35 H 2.782148 5.277342 7.149371 9.292550 2.821638 36 H 4.055069 5.497635 6.954227 11.043896 2.762721 37 H 3.255035 6.380701 7.965394 10.132093 3.498323 38 H 3.769605 1.929061 4.057149 9.677449 1.932008 39 H 5.258206 3.564528 4.956421 11.492170 2.703830 40 H 7.575525 6.043427 5.725199 15.040111 4.727883 41 H 7.566495 5.313062 5.835511 13.962469 4.710959 42 H 6.385547 3.225927 2.150441 12.848444 3.997220 43 H 3.356522 7.315570 8.669447 7.745196 5.823511 44 H 7.091521 2.102306 2.148093 11.856145 4.950859 45 H 4.102942 8.278276 9.914120 5.632488 7.118241 46 H 2.440834 5.731477 7.891669 5.654987 4.800079 47 H 5.840504 9.667162 11.452971 3.488472 8.900266 48 H 4.838902 7.620075 9.775888 3.493138 7.203224 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072681 0.000000 15 C 1.504156 2.897941 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394661 3.834270 4.483828 17 C 3.561995 3.640717 1.396149 3.620044 4.910185 18 C 3.670694 4.427432 5.898390 4.273303 2.218158 19 C 4.437438 4.399725 2.449967 4.852042 5.820570 20 C 4.736070 4.805316 2.440510 4.677350 6.162064 21 C 4.891694 2.531991 3.598978 6.106001 5.423369 22 C 3.911302 4.563766 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183704 6.521458 24 C 4.933952 5.543794 7.032005 5.322546 3.580381 25 C 5.633453 3.472783 4.210941 6.556560 6.140369 26 C 6.164377 6.685279 8.328181 6.595616 4.727017 27 C 5.209634 5.785434 7.039598 5.365017 4.114398 28 C 7.353955 7.809158 9.428939 7.668560 5.973147 29 C 6.571069 7.051413 8.307943 6.635065 5.499451 30 C 7.534304 7.974406 9.425694 7.691110 6.301629 31 C 8.908445 9.295424 10.723879 8.996534 7.712264 32 H 1.094813 2.819710 2.626512 2.152796 2.108504 33 H 2.798998 1.093196 3.462464 4.140381 2.573199 34 H 2.759438 1.090117 2.832222 4.230136 3.107025 35 H 2.161937 4.171019 3.544616 1.090888 2.736752 36 H 2.170837 4.236392 2.700585 1.093050 3.439774 37 H 2.163770 4.699070 4.013165 1.093083 2.718688 38 H 3.217836 2.404950 2.735698 3.771433 3.741284 39 H 3.746713 3.873324 2.128295 3.621135 4.934112 40 H 5.150160 5.083099 3.426088 5.633014 6.461778 41 H 5.619021 5.714861 3.426162 5.380433 7.020253 42 H 5.078936 2.872484 3.903485 6.380746 5.604766 43 H 4.946233 5.441166 7.184536 5.796174 3.496981 44 H 6.482103 4.455649 5.010255 7.272324 6.979280 45 H 6.352388 6.867396 8.598834 6.902596 4.858216 46 H 4.552317 5.179700 6.189244 4.603404 3.702328 47 H 8.295290 8.715253 10.415145 8.644083 6.871676 48 H 7.033786 7.480730 8.555471 6.964776 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631935 6.808521 0.000000 19 C 1.384411 2.782277 7.990682 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720201 4.288937 6.806593 4.478956 4.968625 22 C 6.648116 7.285487 1.372740 7.999759 8.550138 23 C 2.367919 2.385909 8.639042 1.386727 1.385781 24 C 7.903850 7.786317 1.469629 9.254927 9.154903 25 C 4.861506 4.328642 7.237771 5.529092 5.053328 26 C 9.117630 9.145216 2.510049 10.482715 10.510228 27 C 8.097937 7.561350 2.478921 9.399769 8.933403 28 C 10.310583 10.136679 3.778514 11.668287 11.514810 29 C 9.417351 8.728040 3.758380 10.702018 10.089642 30 C 10.451007 9.955828 4.270742 11.774005 11.330044 31 C 11.795465 11.172368 5.699779 13.103954 12.536800 32 H 2.737331 3.840787 4.307101 3.963161 4.805923 33 H 4.134279 4.488498 3.602872 5.466097 5.744432 34 H 2.891726 4.130455 4.755247 4.170799 5.125254 35 H 4.566239 3.837864 4.079910 5.586678 4.992748 36 H 3.377534 2.988429 5.339506 4.157657 3.834859 37 H 4.549275 4.619431 4.296245 5.509129 5.565848 38 H 4.019689 2.911168 4.912681 5.076485 4.230150 39 H 3.350049 1.084237 6.598166 3.866425 2.150024 40 H 2.152632 3.865596 8.642472 1.083369 3.409816 41 H 3.841040 2.165656 8.912945 3.399102 1.084079 42 H 3.644249 4.777209 7.078326 4.329986 5.335708 43 H 7.566091 8.324832 2.218450 8.906878 9.576063 44 H 5.749543 4.879496 7.945279 6.311815 5.509602 45 H 9.243678 9.539396 2.743479 10.610971 10.878277 46 H 7.330852 6.597822 2.663345 8.588048 7.958782 47 H 11.244289 11.168491 4.655468 12.610674 12.545275 48 H 9.755282 8.808444 4.626447 10.985252 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859680 0.000000 23 C 5.029942 8.838850 0.000000 24 C 7.794591 2.538646 9.791057 0.000000 25 C 2.086570 7.652994 5.590008 7.924532 0.000000 26 C 8.852659 3.030027 11.093491 1.402127 9.055867 27 C 7.936142 3.772589 9.744822 1.401826 7.709549 28 C 9.884041 4.412455 12.195323 2.423650 9.872950 29 C 9.069441 4.954927 10.977515 2.423792 8.649583 30 C 9.987227 5.218169 12.148557 2.801346 9.692584 31 C 11.211028 6.623676 13.417961 4.230403 10.765423 32 H 4.929347 4.213961 4.830003 5.685373 6.023656 33 H 3.208298 3.810970 6.127739 4.619801 3.868348 34 H 2.646650 4.575542 5.115141 6.014897 4.133099 35 H 6.382237 4.856907 5.738602 4.878529 6.504966 36 H 6.127419 5.779514 4.325392 6.384891 6.556325 37 H 6.989396 4.637628 5.936470 5.353067 7.577071 38 H 3.679608 5.651637 5.129466 5.596222 3.147046 39 H 4.684165 7.266553 3.374083 7.406542 4.284259 40 H 4.983906 8.500557 2.161516 9.970636 6.271224 41 H 5.760214 9.423681 2.143443 9.829087 5.527613 42 H 1.081255 6.924643 5.119641 8.182924 3.146343 43 H 7.595605 1.080581 9.809720 2.947933 8.457563 44 H 3.131922 8.474916 6.178963 8.491110 1.081304 45 H 9.020329 2.734646 11.339597 2.163449 9.450594 46 H 7.315742 4.032622 8.835661 2.144818 6.982099 47 H 10.746670 5.075065 13.187785 3.407519 10.795589 48 H 9.384376 5.896531 11.128793 3.407726 8.735509 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133301 8.072622 7.511670 8.386581 33 H 5.709790 4.911651 6.805003 6.148443 6.999054 34 H 7.048190 6.464221 8.264063 7.770617 8.588561 35 H 6.211561 4.667497 7.149903 5.852137 7.001040 36 H 7.676291 6.349114 8.732407 7.586787 8.698680 37 H 6.506691 5.546842 7.603050 6.796040 7.734544 38 H 6.924815 5.236941 7.774040 6.310441 7.511434 39 H 8.794836 7.002200 9.678294 8.076357 9.363717 40 H 11.139593 10.224130 12.374213 11.553820 12.569817 41 H 11.209316 9.477703 12.141172 10.556056 11.849041 42 H 9.172777 8.486774 10.285340 9.676704 10.519874 43 H 2.924133 4.318470 4.259329 5.319258 5.300021 44 H 9.621333 8.125606 10.326299 8.943194 10.019412 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314960 3.267283 0.000000 34 H 9.949151 2.606434 1.780764 0.000000 35 H 8.242533 3.058884 4.237528 4.730087 0.000000 36 H 9.976703 2.501383 4.709221 4.529975 1.776824 37 H 9.043321 2.479276 4.850798 4.872646 1.774743 38 H 8.676906 4.031684 2.579974 3.457966 3.467103 39 H 10.511519 4.295913 4.523058 4.587546 3.519171 40 H 13.926536 4.492680 6.144101 4.649961 6.461693 41 H 12.992831 5.783574 6.598871 6.127118 5.550909 42 H 11.790435 4.886851 3.595798 2.547120 6.814274 43 H 6.634991 5.148146 4.651358 5.356387 5.914042 44 H 10.994610 6.956054 4.761086 5.185179 7.101983 45 H 4.581163 6.839938 5.913880 7.067265 6.678385 46 H 4.599323 5.561069 4.424130 5.957896 3.807757 47 H 2.672071 8.952575 7.694254 9.104418 8.170290 48 H 2.674057 8.040044 6.640434 8.296720 6.068970 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972044 4.807061 0.000000 39 H 3.126651 4.676645 2.427349 0.000000 40 H 4.968808 6.162075 6.053183 4.949699 0.000000 41 H 4.497175 6.266441 4.782463 2.502806 4.297324 42 H 6.390989 7.161924 4.508358 5.347388 4.613544 43 H 6.816739 5.600456 6.645060 8.327400 9.339370 44 H 7.239613 8.323978 3.672055 4.670914 7.088243 45 H 7.989398 6.720081 7.451804 9.301067 11.178770 46 H 5.514403 4.931889 4.326822 5.982572 9.464923 47 H 9.719775 8.518018 8.804436 10.736519 13.278723 48 H 7.830814 7.208429 6.398042 8.050650 11.895055 41 42 43 44 45 41 H 0.000000 42 H 6.216453 0.000000 43 H 10.468831 7.588604 0.000000 44 H 5.794828 4.163030 9.281436 0.000000 45 H 11.648698 9.217507 2.264306 10.098748 0.000000 46 H 8.457013 7.930612 4.785623 7.373498 4.294283 47 H 13.193121 11.100852 4.711444 11.255870 2.455788 48 H 10.499103 10.081679 6.340761 8.909214 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757884 0.0627440 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6972395408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1451 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3142 2899. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 -0.000001333 -0.000001139 2 9 0.000000129 -0.000001112 -0.000000563 3 9 0.000000017 0.000000361 -0.000000061 4 8 -0.000000134 0.000000609 0.000000092 5 7 -0.000000043 -0.000000928 0.000001255 6 7 0.000000240 0.000000135 -0.000000675 7 7 -0.000000060 0.000000210 0.000001706 8 7 0.000000045 -0.000000199 0.000002101 9 7 -0.000000010 0.000001482 -0.000000003 10 6 0.000000120 -0.000000074 0.000000132 11 6 -0.000000034 0.000000025 -0.000000600 12 6 -0.000000096 -0.000000453 0.000000548 13 6 -0.000000038 0.000000118 -0.000000203 14 6 0.000000200 0.000000277 -0.000001375 15 6 0.000000126 -0.000000780 -0.000000489 16 6 -0.000000123 -0.000000661 0.000000302 17 6 -0.000000115 0.000000740 0.000000072 18 6 -0.000000171 -0.000000558 -0.000000719 19 6 0.000000392 -0.000000377 0.000000004 20 6 -0.000000230 0.000000833 0.000000147 21 6 0.000000136 -0.000001080 0.000001708 22 6 0.000000394 -0.000001179 -0.000000722 23 6 -0.000000069 0.000000360 -0.000000513 24 6 0.000000140 -0.000000029 -0.000000433 25 6 -0.000000743 0.000000044 0.000002270 26 6 0.000000282 -0.000000443 -0.000000537 27 6 -0.000000048 0.000000795 -0.000000457 28 6 0.000000057 -0.000000053 -0.000000364 29 6 0.000000028 0.000001037 -0.000000027 30 6 0.000000088 0.000000785 -0.000000393 31 6 -0.000000602 0.000000896 0.000000204 32 1 0.000000165 -0.000000595 -0.000001003 33 1 -0.000000025 -0.000000629 0.000000666 34 1 0.000000073 -0.000001264 0.000000368 35 1 0.000000030 0.000000943 -0.000001085 36 1 0.000000058 0.000000665 -0.000001274 37 1 0.000000120 0.000000369 -0.000001782 38 1 -0.000000108 0.000000640 0.000000822 39 1 -0.000000106 0.000001197 0.000000267 40 1 0.000000071 -0.000000887 -0.000000375 41 1 -0.000000179 0.000001387 0.000000190 42 1 -0.000000054 -0.000001443 0.000001547 43 1 0.000000288 -0.000001521 -0.000000860 44 1 -0.000000258 0.000000373 0.000002656 45 1 0.000000148 -0.000000947 -0.000000805 46 1 -0.000000067 0.000000929 -0.000000149 47 1 0.000000047 -0.000000287 -0.000000539 48 1 -0.000000220 0.000001620 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000078 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= -7.73D-12 DEPred=-2.83D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.04846328D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40477 0.59523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 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-0.00000 -0.00000 0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 -0.00000 0.00000 0.01397 D103 0.00488 0.00000 0.00000 -0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 -0.00000 0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 -0.00000 0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 -0.00000 0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 -0.00000 0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 -0.00000 0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000043 0.000004 NO Predicted change in Energy=-4.023946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721252 2.571820 2 9 0 -3.563304 -1.081508 1.750257 3 9 0 -7.003147 -1.086611 -1.416458 4 8 0 -0.861109 0.263014 -1.266419 5 7 0 -2.108791 2.032587 0.713270 6 7 0 1.543380 -1.030781 0.240098 7 7 0 -1.804677 2.730435 -0.400528 8 7 0 -3.487969 3.731865 0.714505 9 7 0 8.626443 0.976610 -1.667281 10 6 0 -1.548772 -0.219160 -0.143083 11 6 0 -0.888389 -1.573941 0.260457 12 6 0 -1.411876 0.799740 1.011143 13 6 0 -3.027571 -0.455754 -0.472382 14 6 0 -0.801920 -2.522863 -0.936001 15 6 0 0.473208 -1.397045 0.874662 16 6 0 -3.961895 -0.872440 0.475506 17 6 0 -3.506024 -0.265228 -1.770078 18 6 0 2.642917 -0.977244 1.065331 19 6 0 -5.298926 -1.091089 0.190667 20 6 0 -4.839358 -0.472336 -2.107389 21 6 0 -3.115106 2.640402 1.360356 22 6 0 2.394473 -1.319066 2.371413 23 6 0 -5.715842 -0.882086 -1.115285 24 6 0 3.936045 -0.568144 0.499411 25 6 0 -2.661447 3.737621 -0.355477 26 6 0 5.118842 -0.609048 1.251260 27 6 0 3.995108 -0.122722 -0.828454 28 6 0 6.325093 -0.212465 0.699464 29 6 0 5.196986 0.275484 -1.390849 30 6 0 6.371536 0.234048 -0.628601 31 6 0 7.614823 0.643484 -1.202016 32 1 0 -1.536542 -2.017189 1.023375 33 1 0 -0.351218 1.024850 1.150455 34 1 0 -1.821699 0.405573 1.941214 35 1 0 -0.139623 -2.106764 -1.696435 36 1 0 -1.790438 -2.680088 -1.375172 37 1 0 -0.406719 -3.491407 -0.618874 38 1 0 -1.041924 1.220491 -1.327636 39 1 0 -2.795740 0.047129 -2.527376 40 1 0 -5.987951 -1.412736 0.962338 41 1 0 -5.199577 -0.321582 -3.118696 42 1 0 -3.531528 2.262177 2.283747 43 1 0 3.077077 -1.351395 3.208469 44 1 0 -2.680762 4.500105 -1.121939 45 1 0 5.103974 -0.961168 2.277608 46 1 0 3.079660 -0.093583 -1.408897 47 1 0 7.235627 -0.248676 1.288009 48 1 0 5.233721 0.620573 -2.418736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608802 4.267310 6.290360 0.000000 5 N 5.067105 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325540 8.705769 3.118504 4.790248 7 N 5.927954 4.716943 6.528863 2.779975 1.349082 8 N 7.147253 4.924126 6.333656 4.780939 2.188533 9 N 9.349039 12.825964 15.767177 9.522791 11.046599 10 C 3.857078 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665049 2.951953 6.380744 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915701 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387881 5.635757 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947523 3.769021 6.059554 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131823 5.853409 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620262 11.117792 5.178964 6.584040 25 C 7.067916 5.335866 6.576417 4.017951 2.086813 26 C 4.704571 8.709299 12.421249 6.546680 7.714036 27 C 4.969550 8.043544 11.056059 4.891160 6.654310 28 C 6.078417 9.981973 13.523433 7.465405 8.727591 29 C 6.287439 9.404821 12.275961 6.059386 7.803147 30 C 6.763993 10.300034 13.462801 7.260772 8.772189 31 C 8.189153 11.689398 14.721558 8.484712 10.007327 32 H 2.771179 2.347684 6.058262 3.301317 4.101747 33 H 3.279885 3.887673 7.436093 2.584892 2.072613 34 H 3.390623 2.298056 6.352006 3.351413 2.058505 35 H 4.375478 4.965121 6.944571 2.514220 5.178661 36 H 4.786861 3.932787 5.450982 3.088257 5.164519 37 H 3.825539 4.624329 7.066261 3.836855 5.931793 38 H 5.200374 4.596736 6.392713 0.976322 2.441927 39 H 6.453552 4.490113 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849639 3.386127 6.079312 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175779 6.676120 44 H 8.004253 6.338990 7.069735 4.613562 3.127905 45 H 4.436945 8.684140 12.658761 7.045634 7.964527 46 H 4.894650 7.421942 10.131592 3.959434 5.995350 47 H 6.780631 10.840857 14.517540 8.505531 9.636007 48 H 7.110597 9.882572 12.395966 6.213102 8.106524 6 7 8 9 10 6 N 0.000000 7 N 5.076085 0.000000 8 N 6.944230 2.253803 0.000000 9 N 7.605097 10.653114 12.650032 0.000000 10 C 3.219777 2.971847 4.484031 10.357994 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560738 2.423776 3.604928 10.391010 1.545683 13 C 4.661747 3.413566 4.376850 11.802352 1.533383 14 C 3.018270 5.374886 7.004330 10.083408 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512581 4.289724 4.634797 12.902588 2.575382 17 C 5.488476 3.707324 4.706403 12.196290 2.545599 18 C 1.375811 5.972999 7.738639 6.862019 4.427777 19 C 6.842750 5.211845 5.178306 14.200115 3.864622 20 C 6.823628 4.730793 5.240672 13.550680 3.840644 21 C 6.036063 2.196824 1.321908 12.239230 3.590379 22 C 2.313000 6.458713 7.928452 7.772942 4.804338 23 C 7.386168 5.372002 5.440597 14.472754 4.330026 24 C 2.450739 6.681797 8.582093 5.392648 5.533336 25 C 6.385370 1.323068 1.352047 11.694464 4.115735 26 C 3.739551 7.862294 9.654472 4.830678 6.822997 27 C 2.824419 6.477741 8.557744 4.833366 5.586916 28 C 4.872929 8.715722 10.576112 3.508789 7.918818 29 C 4.208938 7.485373 9.581624 3.511291 6.877997 30 C 5.066115 8.551867 10.547440 2.591305 7.948107 31 C 6.461059 9.681154 11.682599 1.162248 9.264824 32 H 3.327528 4.963802 6.079070 10.931090 2.143289 33 H 2.940046 2.725272 4.166195 9.409589 2.157530 34 H 4.034931 3.299853 3.917332 11.068469 2.192961 35 H 2.782157 5.277336 7.149380 9.292575 2.821640 36 H 4.055078 5.497627 6.954243 11.043921 2.762719 37 H 3.255057 6.380696 7.965403 10.132145 3.498323 38 H 3.769591 1.929056 4.057151 9.677405 1.932008 39 H 5.258210 3.564522 4.956435 11.492170 2.703829 40 H 7.575517 6.043430 5.725229 15.040092 4.727884 41 H 7.566501 5.313059 5.835534 13.962477 4.710960 42 H 6.385513 3.225927 2.150441 12.848330 3.997232 43 H 3.356522 7.315581 8.669441 7.745192 5.823516 44 H 7.091489 2.102306 2.148093 11.856024 4.950860 45 H 4.102940 8.278273 9.914097 5.632488 7.118241 46 H 2.440837 5.731373 7.891555 5.654987 4.800046 47 H 5.840503 9.667128 11.452909 3.488471 8.900256 48 H 4.838904 7.619957 9.775746 3.493138 7.203191 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162066 21 C 4.891701 2.531991 3.598996 6.106012 5.423363 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543757 7.031996 5.322561 3.580381 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164377 6.685254 8.328175 6.595622 4.727017 27 C 5.209636 5.785371 7.039582 5.365046 4.114399 28 C 7.353956 7.809122 9.428931 7.668572 5.973146 29 C 6.571071 7.051345 8.307927 6.635097 5.499452 30 C 7.534306 7.974350 9.425680 7.691133 6.301630 31 C 8.908446 9.295363 10.723864 8.996560 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903507 6.380764 5.604760 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352386 6.867388 8.598832 6.902591 4.858214 46 H 4.552320 5.179625 6.189225 4.603444 3.702330 47 H 8.295290 8.715224 10.415138 8.644091 6.871675 48 H 7.033790 7.480650 8.555450 6.964816 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808523 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288954 6.806558 4.478981 4.968645 22 C 6.648109 7.285492 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154905 25 C 4.861518 4.328650 7.237743 5.529105 5.053338 26 C 9.117618 9.145219 2.510049 10.482706 10.510231 27 C 8.097919 7.561346 2.478922 9.399756 8.933403 28 C 10.310569 10.136680 3.778513 11.668276 11.514813 29 C 9.417331 8.728034 3.758380 10.702004 10.089642 30 C 10.450989 9.955825 4.270742 11.773991 11.330046 31 C 11.795444 11.172363 5.699778 13.103939 12.536801 32 H 2.737325 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891722 4.130450 4.755223 4.170793 5.125249 35 H 4.566251 3.837882 4.079913 5.586695 4.992769 36 H 3.377548 2.988434 5.339510 4.157675 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565856 38 H 4.019690 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644280 4.777230 7.078288 4.330020 5.335733 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749554 4.879502 7.945254 6.311827 5.509611 45 H 9.243669 9.539401 2.743479 10.610963 10.878281 46 H 7.330832 6.597814 2.663345 8.588034 7.958781 47 H 11.244276 11.168493 4.655468 12.610664 12.545278 48 H 9.755259 8.808436 4.626447 10.985237 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029965 8.838847 0.000000 24 C 7.794532 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590021 7.924479 0.000000 26 C 8.852611 3.030026 11.093488 1.402127 9.055829 27 C 7.936049 3.772588 9.744817 1.401826 7.709454 28 C 9.883976 4.412454 12.195320 2.423649 9.872892 29 C 9.069335 4.954926 10.977510 2.423791 8.649472 30 C 9.987134 5.218168 12.148553 2.801346 9.692492 31 C 11.210923 6.623674 13.417955 4.230402 10.765317 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208292 3.810971 6.127738 4.619753 3.868348 34 H 2.646651 4.575539 5.115135 6.014860 4.133100 35 H 6.382245 4.856902 5.738623 4.878541 6.504967 36 H 6.127436 5.779512 4.325407 6.384903 6.556327 37 H 6.989406 4.637624 5.936478 5.353095 7.577072 38 H 3.679610 5.651649 5.129467 5.596204 3.147045 39 H 4.684177 7.266563 3.374083 7.406547 4.284263 40 H 4.983933 8.500546 2.161516 9.970623 6.271239 41 H 5.760232 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924628 5.119672 8.182862 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457568 44 H 3.131922 8.474919 6.178975 8.491058 1.081304 45 H 9.020306 2.734646 11.339594 2.163448 9.450583 46 H 7.315638 4.032621 8.835655 2.144818 6.981986 47 H 10.746612 5.075064 13.187782 3.407519 10.795541 48 H 9.384250 5.896529 11.128787 3.407726 8.735371 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709759 4.911573 6.804959 6.148361 6.998988 34 H 7.048164 6.464163 8.264026 7.770554 8.588508 35 H 6.211563 4.667527 7.149912 5.852169 7.001061 36 H 7.676296 6.349139 8.732418 7.586815 8.698700 37 H 6.506707 5.546895 7.603076 6.796097 7.734588 38 H 6.924808 5.236897 7.774023 6.310391 7.511399 39 H 8.794844 7.002200 9.678300 8.076356 9.363719 40 H 11.139580 10.224115 12.374198 11.553804 12.569801 41 H 11.209324 9.477710 12.141181 10.556064 11.849049 42 H 9.172725 8.486683 10.285270 9.676599 10.519779 43 H 2.924133 4.318468 4.259327 5.319255 5.300018 44 H 9.621296 8.125509 10.326240 8.943078 10.019317 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314888 3.267285 0.000000 34 H 9.949093 2.606438 1.780764 0.000000 35 H 8.242557 3.058884 4.237518 4.730085 0.000000 36 H 9.976726 2.501385 4.709216 4.529978 1.776824 37 H 9.043369 2.479274 4.850792 4.872645 1.774743 38 H 8.676865 4.031684 2.579978 3.457965 3.467100 39 H 10.511520 4.295908 4.523059 4.587542 3.519187 40 H 13.926519 4.492675 6.144100 4.649957 6.461709 41 H 12.992839 5.783568 6.598872 6.127112 5.550932 42 H 11.790329 4.886869 3.595790 2.547121 6.814287 43 H 6.634987 5.148145 4.651362 5.356387 5.914035 44 H 10.994499 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913870 7.067254 6.678376 46 H 4.599323 5.561073 4.424037 5.957829 3.807802 47 H 2.672071 8.952576 7.694219 9.104388 8.170294 48 H 2.674057 8.040048 6.640339 8.296647 6.069012 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676648 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391015 7.161939 4.508362 5.347403 4.613580 43 H 6.816736 5.600450 6.645075 8.327411 9.339357 44 H 7.239611 8.323977 3.672052 4.670916 7.088258 45 H 7.989393 6.720079 7.451811 9.301076 11.178758 46 H 5.514436 4.931956 4.326760 5.982568 9.464908 47 H 9.719781 8.518037 8.804425 10.736526 13.278709 48 H 7.830849 7.208498 6.397978 8.050645 11.895038 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794836 4.163030 9.281444 0.000000 45 H 11.648705 9.217477 2.264308 10.098739 0.000000 46 H 8.457019 7.930513 4.785621 7.373382 4.294283 47 H 13.193130 11.100789 4.711443 11.255822 2.455788 48 H 10.499110 10.081558 6.340757 8.909068 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757874 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980032055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2429 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2339 1766. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000001377 -0.000000919 2 9 0.000000178 -0.000001176 -0.000000238 3 9 -0.000000023 0.000000359 -0.000000131 4 8 -0.000000095 0.000000620 0.000000243 5 7 -0.000000212 -0.000000445 0.000001390 6 7 0.000000092 -0.000000090 -0.000000625 7 7 -0.000000113 0.000000105 0.000001566 8 7 -0.000000245 -0.000000750 0.000002391 9 7 -0.000000175 0.000001364 0.000000075 10 6 -0.000000025 -0.000000038 0.000000040 11 6 0.000000078 -0.000000205 -0.000000787 12 6 0.000000046 -0.000000676 0.000000570 13 6 -0.000000011 0.000000077 -0.000000018 14 6 0.000000079 0.000000468 -0.000001273 15 6 0.000000115 -0.000000409 -0.000000715 16 6 0.000000053 -0.000000461 -0.000000351 17 6 -0.000000061 0.000000755 0.000000170 18 6 0.000000130 -0.000000422 -0.000000649 19 6 0.000000049 -0.000000420 -0.000000246 20 6 -0.000000101 0.000000859 0.000000079 21 6 -0.000000068 -0.000000888 0.000001654 22 6 0.000000184 -0.000001147 -0.000000775 23 6 -0.000000015 0.000000255 -0.000000022 24 6 0.000000067 -0.000000050 -0.000000497 25 6 -0.000000165 0.000000065 0.000002211 26 6 0.000000071 -0.000000388 -0.000000579 27 6 -0.000000064 0.000000653 -0.000000226 28 6 0.000000042 -0.000000034 -0.000000397 29 6 -0.000000139 0.000001034 -0.000000129 30 6 -0.000000067 0.000000690 -0.000000194 31 6 -0.000000024 0.000001127 -0.000000087 32 1 0.000000182 -0.000000661 -0.000000947 33 1 0.000000002 -0.000000645 0.000000628 34 1 0.000000093 -0.000001152 0.000000365 35 1 0.000000010 0.000000901 -0.000001076 36 1 0.000000075 0.000000635 -0.000001296 37 1 0.000000162 0.000000299 -0.000001821 38 1 -0.000000150 0.000000672 0.000000773 39 1 -0.000000163 0.000001209 0.000000238 40 1 0.000000146 -0.000000874 -0.000000369 41 1 -0.000000176 0.000001392 0.000000171 42 1 0.000000022 -0.000001429 0.000001426 43 1 0.000000263 -0.000001571 -0.000000867 44 1 -0.000000333 0.000000471 0.000002633 45 1 0.000000186 -0.000000942 -0.000000768 46 1 -0.000000080 0.000000928 -0.000000185 47 1 0.000000099 -0.000000286 -0.000000504 48 1 -0.000000177 0.000001597 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002633 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000027 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= -4.55D-13 DEPred=-4.02D-11 R= 1.13D-02 Trust test= 1.13D-02 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.60220750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70199 0.29801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 -0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 0.00000 -0.00000 2.89038 R20 2.84244 0.00000 -0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 0.00000 2.61616 R30 2.62832 0.00000 -0.00000 0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 -0.00000 0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 -0.00000 0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 0.00000 2.61875 R37 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 0.00000 2.64717 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 0.00000 1.87188 A3 2.09675 0.00000 -0.00000 0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 -0.00000 0.00000 1.91959 A13 1.90684 0.00000 -0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 -0.00000 0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 -0.00000 0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 0.00000 -0.00000 1.87821 A24 1.89318 0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 0.00000 1.94492 A26 1.90761 0.00000 -0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 -0.00000 0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 -0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 0.00000 0.00000 1.90059 A34 1.89727 -0.00000 -0.00000 0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 -0.00000 0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11054 A38 2.18997 -0.00000 -0.00000 0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 -0.00000 0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 -0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 -0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 -0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 -0.00000 0.00000 -0.00000 2.09303 A54 1.92826 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.512705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721239 2.571822 2 9 0 -3.563306 -1.081514 1.750253 3 9 0 -7.003143 -1.086617 -1.416469 4 8 0 -0.861108 0.263024 -1.266413 5 7 0 -2.108800 2.032588 0.713280 6 7 0 1.543383 -1.030779 0.240098 7 7 0 -1.804685 2.730441 -0.400515 8 7 0 -3.487986 3.731858 0.714515 9 7 0 8.626451 0.976584 -1.667291 10 6 0 -1.548773 -0.219155 -0.143080 11 6 0 -0.888387 -1.573936 0.260457 12 6 0 -1.411881 0.799742 1.011150 13 6 0 -3.027571 -0.455751 -0.472383 14 6 0 -0.801917 -2.522855 -0.936003 15 6 0 0.473210 -1.397038 0.874662 16 6 0 -3.961895 -0.872443 0.475502 17 6 0 -3.506022 -0.265223 -1.770079 18 6 0 2.642919 -0.977238 1.065331 19 6 0 -5.298925 -1.091095 0.190660 20 6 0 -4.839354 -0.472333 -2.107393 21 6 0 -3.115120 2.640395 1.360363 22 6 0 2.394473 -1.319054 2.371414 23 6 0 -5.715839 -0.882089 -1.115292 24 6 0 3.936048 -0.568144 0.499410 25 6 0 -2.661461 3.737622 -0.355464 26 6 0 5.118843 -0.609034 1.251263 27 6 0 3.995114 -0.122740 -0.828462 28 6 0 6.325095 -0.212459 0.699465 29 6 0 5.196994 0.275460 -1.390859 30 6 0 6.371542 0.234035 -0.628606 31 6 0 7.614830 0.643464 -1.202024 32 1 0 -1.536539 -2.017187 1.023374 33 1 0 -0.351224 1.024855 1.150464 34 1 0 -1.821705 0.405570 1.941219 35 1 0 -0.139620 -2.106752 -1.696436 36 1 0 -1.790434 -2.680082 -1.375174 37 1 0 -0.406713 -3.491399 -0.618878 38 1 0 -1.041926 1.220501 -1.327628 39 1 0 -2.795737 0.047139 -2.527375 40 1 0 -5.987950 -1.412747 0.962329 41 1 0 -5.199572 -0.321576 -3.118700 42 1 0 -3.531545 2.262165 2.283751 43 1 0 3.077077 -1.351382 3.208470 44 1 0 -2.680776 4.500109 -1.121924 45 1 0 5.103972 -0.961139 2.277616 46 1 0 3.079668 -0.093611 -1.408908 47 1 0 7.235627 -0.248660 1.288013 48 1 0 5.233731 0.620533 -2.418751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608797 4.267309 6.290360 0.000000 5 N 5.067097 3.590060 6.182221 2.933816 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790256 7 N 5.927946 4.716943 6.528863 2.779976 1.349082 8 N 7.147246 4.924122 6.333649 4.780938 2.188533 9 N 9.349039 12.825972 15.767178 9.522797 11.046623 10 C 3.857074 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665042 2.951953 6.380744 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905472 14 C 3.915705 4.113236 6.383481 2.806028 5.017981 15 C 1.748712 4.142424 7.825694 3.020002 4.295946 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244775 9.960813 4.387880 5.635763 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656903 21 C 5.947517 3.769018 6.059549 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131819 5.853408 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620267 11.117792 5.178965 6.584051 25 C 7.067908 5.335864 6.576414 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546678 7.714040 27 C 4.969550 8.043552 11.056060 4.891167 6.654335 28 C 6.078417 9.981978 13.523433 7.465405 8.727600 29 C 6.287439 9.404830 12.275962 6.059393 7.803174 30 C 6.763993 10.300041 13.462802 7.260776 8.772208 31 C 8.189153 11.689406 14.721559 8.484716 10.007348 32 H 2.771180 2.347684 6.058263 3.301317 4.101746 33 H 3.279877 3.887674 7.436093 2.584891 2.072613 34 H 3.390616 2.298056 6.352007 3.351413 2.058505 35 H 4.375482 4.965119 6.944566 2.514220 5.178661 36 H 4.786864 3.932783 5.450978 3.088260 5.164518 37 H 3.825545 4.624328 7.066259 3.836856 5.931793 38 H 5.200368 4.596736 6.392713 0.976322 2.441927 39 H 6.453550 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595332 4.753419 5.457017 42 H 5.849633 3.386121 6.079306 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175775 6.676118 44 H 8.004245 6.338988 7.069732 4.613562 3.127905 45 H 4.436945 8.684141 12.658761 7.045630 7.964522 46 H 4.894650 7.421951 10.131594 3.959446 5.995381 47 H 6.780631 10.840861 14.517540 8.505530 9.636012 48 H 7.110598 9.882582 12.395968 6.213112 8.106558 6 7 8 9 10 6 N 0.000000 7 N 5.076093 0.000000 8 N 6.944239 2.253803 0.000000 9 N 7.605097 10.653138 12.650064 0.000000 10 C 3.219780 2.971848 4.484029 10.358001 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560746 2.423776 3.604928 10.391027 1.545683 13 C 4.661748 3.413566 4.376846 11.802356 1.533383 14 C 3.018266 5.374887 7.004328 10.083401 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551787 16 C 5.512583 4.289724 4.634793 12.902594 2.575382 17 C 5.488476 3.707324 4.706399 12.196292 2.545599 18 C 1.375811 5.973004 7.738647 6.862019 4.427779 19 C 6.842752 5.211846 5.178301 14.200119 3.864622 20 C 6.823628 4.730794 5.240666 13.550681 3.840644 21 C 6.036071 2.196824 1.321908 12.239259 3.590378 22 C 2.313000 6.458710 7.928452 7.772943 4.804336 23 C 7.386169 5.372002 5.440591 14.472756 4.330026 24 C 2.450739 6.681807 8.582108 5.392648 5.533340 25 C 6.385378 1.323068 1.352047 11.694494 4.115734 26 C 3.739551 7.862297 9.654479 4.830679 6.822998 27 C 2.824419 6.477766 8.557774 4.833366 5.586924 28 C 4.872929 8.715729 10.576125 3.508789 7.918820 29 C 4.208938 7.485401 9.581658 3.511291 6.878006 30 C 5.066115 8.551886 10.547465 2.591305 7.948112 31 C 6.461059 9.681175 11.682629 1.162248 9.264831 32 H 3.327528 4.963802 6.079067 10.931089 2.143289 33 H 2.940056 2.725272 4.166196 9.409608 2.157530 34 H 4.034938 3.299853 3.917332 11.068485 2.192961 35 H 2.782154 5.277338 7.149378 9.292568 2.821639 36 H 4.055075 5.497629 6.954240 11.043914 2.762719 37 H 3.255052 6.380697 7.965401 10.132131 3.498323 38 H 3.769594 1.929057 4.057151 9.677416 1.932008 39 H 5.258210 3.564523 4.956431 11.492171 2.703829 40 H 7.575519 6.043430 5.725224 15.040097 4.727884 41 H 7.566500 5.313059 5.835528 13.962475 4.710960 42 H 6.385521 3.225927 2.150441 12.848359 3.997229 43 H 3.356522 7.315576 8.669441 7.745193 5.823514 44 H 7.091497 2.102306 2.148093 11.856055 4.950860 45 H 4.102941 8.278266 9.914093 5.632488 7.118239 46 H 2.440836 5.731408 7.891592 5.654987 4.800057 47 H 5.840504 9.667131 11.452917 3.488472 8.900257 48 H 4.838903 7.619993 9.775789 3.493138 7.203202 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910187 18 C 3.670694 4.427414 5.898387 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852050 5.820567 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891699 2.531991 3.598992 6.106010 5.423365 22 C 3.911302 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183714 6.521458 24 C 4.933953 5.543766 7.031998 5.322557 3.580382 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164377 6.685257 8.328176 6.595623 4.727017 27 C 5.209635 5.785390 7.039588 5.365037 4.114399 28 C 7.353956 7.809129 9.428933 7.668571 5.973147 29 C 6.571071 7.051365 8.307932 6.635088 5.499452 30 C 7.534305 7.974365 9.425684 7.691127 6.301630 31 C 8.908446 9.295379 10.723868 8.996553 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107020 35 H 2.161937 4.171017 3.544625 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633023 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078944 2.872485 3.903502 6.380760 5.604762 43 H 4.946233 5.441167 7.184536 5.796171 3.496981 44 H 6.482102 4.455649 5.010261 7.272324 6.979277 45 H 6.352387 6.867385 8.598831 6.902596 4.858215 46 H 4.552319 5.179650 6.189232 4.603430 3.702329 47 H 8.295290 8.715228 10.415139 8.644092 6.871676 48 H 7.033789 7.480675 8.555457 6.964803 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384410 2.782277 7.990676 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720220 4.288949 6.806565 4.478976 4.968640 22 C 6.648110 7.285490 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903840 7.786318 1.469629 9.254920 9.154905 25 C 4.861516 4.328648 7.237749 5.529103 5.053335 26 C 9.117620 9.145218 2.510049 10.482707 10.510230 27 C 8.097924 7.561348 2.478922 9.399760 8.933404 28 C 10.310572 10.136680 3.778514 11.668278 11.514812 29 C 9.417337 8.728037 3.758380 10.702009 10.089643 30 C 10.450993 9.955826 4.270742 11.773995 11.330046 31 C 11.795450 11.172365 5.699779 13.103943 12.536802 32 H 2.737326 3.840784 4.307101 3.963156 4.805919 33 H 4.134278 4.488498 3.602849 5.466096 5.744433 34 H 2.891723 4.130451 4.755229 4.170794 5.125249 35 H 4.566248 3.837879 4.079912 5.586691 4.992765 36 H 3.377544 2.988433 5.339509 4.157670 3.834868 37 H 4.549277 4.619436 4.296256 5.509133 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644274 4.777225 7.078297 4.330013 5.335727 43 H 7.566084 8.324836 2.218450 8.906871 9.576065 44 H 5.749552 4.879500 7.945259 6.311825 5.509609 45 H 9.243670 9.539399 2.743479 10.610963 10.878279 46 H 7.330839 6.597818 2.663345 8.588039 7.958783 47 H 11.244278 11.168492 4.655468 12.610665 12.545277 48 H 9.755267 8.808440 4.626447 10.985242 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029960 8.838848 0.000000 24 C 7.794546 2.538645 9.791055 0.000000 25 C 2.086570 7.652993 5.590018 7.924491 0.000000 26 C 8.852618 3.030026 11.093488 1.402127 9.055834 27 C 7.936076 3.772589 9.744819 1.401826 7.709482 28 C 9.883988 4.412454 12.195320 2.423649 9.872902 29 C 9.069365 4.954926 10.977513 2.423791 8.649504 30 C 9.987158 5.218168 12.148554 2.801346 9.692516 31 C 11.210950 6.623674 13.417957 4.230402 10.765344 32 H 4.929356 4.213960 4.829999 5.685374 6.023660 33 H 3.208294 3.810969 6.127738 4.619765 3.868348 34 H 2.646651 4.575539 5.115136 6.014870 4.133100 35 H 6.382243 4.856903 5.738619 4.878538 6.504967 36 H 6.127432 5.779513 4.325404 6.384900 6.556327 37 H 6.989403 4.637626 5.936476 5.353089 7.577072 38 H 3.679610 5.651645 5.129467 5.596208 3.147046 39 H 4.684174 7.266560 3.374083 7.406546 4.284261 40 H 4.983928 8.500548 2.161516 9.970626 6.271237 41 H 5.760227 9.423685 2.143443 9.829093 5.527619 42 H 1.081255 6.924630 5.119665 8.182877 3.146343 43 H 7.595597 1.080581 9.809717 2.947932 8.457565 44 H 3.131922 8.474917 6.178973 8.491070 1.081304 45 H 9.020304 2.734645 11.339594 2.163448 9.450577 46 H 7.315672 4.032622 8.835658 2.144818 6.982024 47 H 10.746620 5.075064 13.187782 3.407519 10.795546 48 H 9.384288 5.896530 11.128790 3.407726 8.735414 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133304 8.072623 7.511672 8.386583 33 H 5.709763 4.911596 6.804967 6.148385 6.999005 34 H 7.048168 6.464180 8.264034 7.770573 8.588522 35 H 6.211564 4.667517 7.149911 5.852159 7.001055 36 H 7.676296 6.349131 8.732417 7.586806 8.698695 37 H 6.506706 5.546879 7.603072 6.796080 7.734577 38 H 6.924807 5.236911 7.774026 6.310406 7.511408 39 H 8.794842 7.002201 9.678298 8.076358 9.363720 40 H 11.139582 10.224119 12.374201 11.553809 12.569805 41 H 11.209322 9.477710 12.141179 10.556063 11.849048 42 H 9.172733 8.486709 10.285284 9.676629 10.519803 43 H 2.924132 4.318469 4.259327 5.319256 5.300019 44 H 9.621300 8.125537 10.326250 8.943112 10.019341 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314907 3.267284 0.000000 34 H 9.949108 2.606437 1.780764 0.000000 35 H 8.242550 3.058884 4.237520 4.730086 0.000000 36 H 9.976720 2.501384 4.709217 4.529977 1.776824 37 H 9.043357 2.479274 4.850793 4.872645 1.774743 38 H 8.676876 4.031684 2.579977 3.457966 3.467101 39 H 10.511520 4.295910 4.523059 4.587542 3.519185 40 H 13.926523 4.492676 6.144101 4.649957 6.461705 41 H 12.992838 5.783570 6.598872 6.127113 5.550928 42 H 11.790356 4.886865 3.595791 2.547121 6.814285 43 H 6.634988 5.148145 4.651360 5.356386 5.914037 44 H 10.994527 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913866 7.067252 6.678382 46 H 4.599323 5.561071 4.424067 5.957851 3.807786 47 H 2.672071 8.952576 7.694224 9.104392 8.170295 48 H 2.674057 8.040047 6.640369 8.296670 6.068998 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126649 4.676649 2.427349 0.000000 40 H 4.968822 6.162079 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391009 7.161936 4.508361 5.347399 4.613573 43 H 6.816737 5.600452 6.645070 8.327408 9.339360 44 H 7.239612 8.323978 3.672053 4.670915 7.088256 45 H 7.989398 6.720085 7.451805 9.301073 11.178759 46 H 5.514424 4.931933 4.326781 5.982572 9.464913 47 H 9.719782 8.518037 8.804425 10.736524 13.278711 48 H 7.830837 7.208476 6.397999 8.050649 11.895043 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468835 7.588591 0.000000 44 H 5.794834 4.163030 9.281440 0.000000 45 H 11.648703 9.217476 2.264306 10.098732 0.000000 46 H 8.457019 7.930545 4.785622 7.373421 4.294283 47 H 13.193127 11.100798 4.711442 11.255827 2.455788 48 H 10.499110 10.081594 6.340759 8.909113 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757877 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6977997652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3164. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1617 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3164. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000001403 -0.000000947 2 9 0.000000159 -0.000001161 -0.000000319 3 9 -0.000000019 0.000000364 -0.000000115 4 8 -0.000000126 0.000000629 0.000000221 5 7 -0.000000083 -0.000000526 0.000001270 6 7 0.000000102 -0.000000077 -0.000000583 7 7 -0.000000226 0.000000104 0.000001587 8 7 -0.000000200 -0.000000581 0.000002249 9 7 -0.000000190 0.000001385 0.000000088 10 6 0.000000049 -0.000000028 0.000000051 11 6 0.000000112 -0.000000191 -0.000000744 12 6 0.000000011 -0.000000623 0.000000556 13 6 0.000000017 0.000000090 -0.000000062 14 6 0.000000094 0.000000451 -0.000001286 15 6 0.000000133 -0.000000403 -0.000000712 16 6 0.000000056 -0.000000508 -0.000000133 17 6 -0.000000107 0.000000756 0.000000094 18 6 0.000000078 -0.000000427 -0.000000675 19 6 0.000000055 -0.000000410 -0.000000226 20 6 -0.000000114 0.000000851 0.000000097 21 6 -0.000000045 -0.000000916 0.000001697 22 6 0.000000240 -0.000001136 -0.000000802 23 6 -0.000000016 0.000000282 -0.000000136 24 6 0.000000063 -0.000000063 -0.000000483 25 6 -0.000000188 0.000000026 0.000002284 26 6 0.000000049 -0.000000410 -0.000000592 27 6 -0.000000090 0.000000650 -0.000000197 28 6 0.000000027 -0.000000080 -0.000000299 29 6 -0.000000221 0.000001055 -0.000000164 30 6 -0.000000118 0.000000684 -0.000000172 31 6 0.000000122 0.000001157 -0.000000157 32 1 0.000000170 -0.000000665 -0.000000948 33 1 -0.000000002 -0.000000649 0.000000634 34 1 0.000000080 -0.000001174 0.000000378 35 1 0.000000010 0.000000905 -0.000001076 36 1 0.000000060 0.000000637 -0.000001301 37 1 0.000000156 0.000000302 -0.000001817 38 1 -0.000000140 0.000000657 0.000000783 39 1 -0.000000149 0.000001196 0.000000248 40 1 0.000000129 -0.000000872 -0.000000358 41 1 -0.000000166 0.000001385 0.000000192 42 1 -0.000000013 -0.000001451 0.000001512 43 1 0.000000261 -0.000001573 -0.000000866 44 1 -0.000000330 0.000000442 0.000002652 45 1 0.000000193 -0.000000964 -0.000000787 46 1 -0.000000072 0.000000943 -0.000000179 47 1 0.000000126 -0.000000294 -0.000000514 48 1 -0.000000166 0.000001631 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002652 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000027 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 2.46D-11 DEPred=-5.51D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.26043514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 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2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 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0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.658324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721276 2.571817 2 9 0 -3.563300 -1.081499 1.750263 3 9 0 -7.003156 -1.086602 -1.416438 4 8 0 -0.861111 0.262994 -1.266431 5 7 0 -2.108775 2.032587 0.713253 6 7 0 1.543376 -1.030787 0.240099 7 7 0 -1.804663 2.730425 -0.400551 8 7 0 -3.487937 3.731877 0.714487 9 7 0 8.626430 0.976654 -1.667264 10 6 0 -1.548771 -0.219169 -0.143089 11 6 0 -0.888393 -1.573951 0.260457 12 6 0 -1.411867 0.799737 1.011131 13 6 0 -3.027573 -0.455759 -0.472381 14 6 0 -0.801927 -2.522878 -0.935997 15 6 0 0.473205 -1.397056 0.874661 16 6 0 -3.961895 -0.872435 0.475513 17 6 0 -3.506030 -0.265238 -1.770076 18 6 0 2.642913 -0.977254 1.065331 19 6 0 -5.298928 -1.091079 0.190681 20 6 0 -4.839366 -0.472341 -2.107381 21 6 0 -3.115079 2.640416 1.360342 22 6 0 2.394471 -1.319084 2.371411 23 6 0 -5.715848 -0.882081 -1.115271 24 6 0 3.936040 -0.568145 0.499414 25 6 0 -2.661423 3.737619 -0.355501 26 6 0 5.118841 -0.609073 1.251255 27 6 0 3.995096 -0.122687 -0.828440 28 6 0 6.325090 -0.212479 0.699463 29 6 0 5.196973 0.275531 -1.390831 30 6 0 6.371526 0.234071 -0.628590 31 6 0 7.614812 0.643519 -1.202001 32 1 0 -1.536547 -2.017194 1.023377 33 1 0 -0.351208 1.024842 1.150440 34 1 0 -1.821691 0.405576 1.941205 35 1 0 -0.139627 -2.106785 -1.696431 36 1 0 -1.790445 -2.680100 -1.375168 37 1 0 -0.406731 -3.491423 -0.618865 38 1 0 -1.041920 1.220472 -1.327652 39 1 0 -2.795747 0.047112 -2.527378 40 1 0 -5.987951 -1.412719 0.962356 41 1 0 -5.199589 -0.321590 -3.118687 42 1 0 -3.531499 2.262201 2.283739 43 1 0 3.077076 -1.351416 3.208466 44 1 0 -2.680735 4.500098 -1.121968 45 1 0 5.103977 -0.961223 2.277592 46 1 0 3.079645 -0.093530 -1.408877 47 1 0 7.235628 -0.248710 1.288001 48 1 0 5.233702 0.620647 -2.418709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429947 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608811 4.267310 6.290360 0.000000 5 N 5.067118 3.590064 6.182223 2.933815 0.000000 6 N 2.560281 5.325534 8.705770 3.118503 4.790234 7 N 5.927968 4.716945 6.528862 2.779973 1.349082 8 N 7.147265 4.924135 6.333668 4.780941 2.188533 9 N 9.349038 12.825950 15.767177 9.522784 11.046560 10 C 3.857084 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101155 6.359230 2.388828 3.834250 12 C 3.665061 2.951954 6.380743 2.403896 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905474 14 C 3.915695 4.113241 6.383490 2.806025 5.017981 15 C 1.748711 4.142418 7.825694 3.020007 4.295943 16 C 5.219831 1.351878 3.588121 3.733421 3.453944 17 C 6.246787 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244764 9.960812 4.387883 5.635747 19 C 6.524275 2.333409 2.342486 4.863220 4.495269 20 C 7.390013 4.108629 2.353020 4.132122 4.656905 21 C 5.947535 3.769030 6.059563 4.199100 1.341949 22 C 1.711967 5.994773 10.134951 5.131830 5.853410 23 C 7.483950 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620253 11.117791 5.178963 6.584020 25 C 7.067929 5.335871 6.576423 4.017952 2.086813 26 C 4.704570 8.709292 12.421249 6.546684 7.714030 27 C 4.969549 8.043530 11.056057 4.891148 6.654266 28 C 6.078417 9.981965 13.523433 7.465406 8.727576 29 C 6.287438 9.404806 12.275960 6.059373 7.803100 30 C 6.763992 10.300022 13.462800 7.260766 8.772156 31 C 8.189152 11.689385 14.721558 8.484704 10.007290 32 H 2.771177 2.347684 6.058260 3.301317 4.101749 33 H 3.279899 3.887672 7.436092 2.584894 2.072613 34 H 3.390634 2.298054 6.352003 3.351413 2.058506 35 H 4.375472 4.965124 6.944580 2.514218 5.178660 36 H 4.786857 3.932793 5.450990 3.088251 5.164519 37 H 3.825529 4.624330 7.066265 3.836854 5.931793 38 H 5.200385 4.596737 6.392714 0.976322 2.441926 39 H 6.453556 4.490113 4.496863 2.319356 3.862089 40 H 6.927117 2.570883 2.606847 5.836095 5.194246 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849650 3.386139 6.079325 4.871499 2.131499 43 H 2.447903 6.803955 11.093734 6.175787 6.676123 44 H 8.004267 6.338995 7.069741 4.613561 3.127905 45 H 4.436944 8.684137 12.658762 7.045643 7.964537 46 H 4.894649 7.421925 10.131590 3.959414 5.995291 47 H 6.780631 10.840851 14.517541 8.505535 9.636001 48 H 7.110596 9.882554 12.395964 6.213083 8.106463 6 7 8 9 10 6 N 0.000000 7 N 5.076072 0.000000 8 N 6.944215 2.253803 0.000000 9 N 7.605097 10.653073 12.649975 0.000000 10 C 3.219772 2.971846 4.484035 10.357983 0.000000 11 C 2.491774 4.450183 5.925841 10.037606 1.560251 12 C 3.560726 2.423776 3.604929 10.390982 1.545683 13 C 4.661744 3.413566 4.376858 11.802345 1.533383 14 C 3.018275 5.374883 7.004335 10.083421 2.548245 15 C 1.296953 4.883743 6.482458 8.864026 2.551788 16 C 5.512577 4.289725 4.634808 12.902579 2.575382 17 C 5.488476 3.707323 4.706412 12.196289 2.545599 18 C 1.375811 5.972991 7.738625 6.862019 4.427775 19 C 6.842748 5.211846 5.178318 14.200108 3.864623 20 C 6.823629 4.730792 5.240682 13.550681 3.840645 21 C 6.036048 2.196824 1.321908 12.239180 3.590383 22 C 2.313000 6.458717 7.928451 7.772942 4.804340 23 C 7.386168 5.372001 5.440609 14.472752 4.330026 24 C 2.450739 6.681779 8.582067 5.392648 5.533330 25 C 6.385356 1.323068 1.352047 11.694412 4.115736 26 C 3.739550 7.862291 9.654460 4.830679 6.822996 27 C 2.824421 6.477695 8.557690 4.833366 5.586902 28 C 4.872928 8.715709 10.576089 3.508789 7.918814 29 C 4.208939 7.485323 9.581562 3.511291 6.877983 30 C 5.066115 8.551834 10.547394 2.591305 7.948097 31 C 6.461059 9.681116 11.682547 1.162248 9.264814 32 H 3.327529 4.963803 6.079075 10.931092 2.143289 33 H 2.940030 2.725274 4.166193 9.409556 2.157531 34 H 4.034920 3.299853 3.917332 11.068442 2.192960 35 H 2.782161 5.277333 7.149383 9.292588 2.821640 36 H 4.055081 5.497623 6.954250 11.043933 2.762717 37 H 3.255067 6.380694 7.965408 10.132169 3.498323 38 H 3.769585 1.929053 4.057152 9.677385 1.932008 39 H 5.258211 3.564520 4.956441 11.492170 2.703829 40 H 7.575514 6.043431 5.725241 15.040085 4.727884 41 H 7.566503 5.313057 5.835544 13.962480 4.710960 42 H 6.385498 3.225927 2.150441 12.848279 3.997237 43 H 3.356522 7.315587 8.669440 7.745191 5.823519 44 H 7.091476 2.102305 2.148093 11.855968 4.950861 45 H 4.102938 8.278286 9.914105 5.632489 7.118244 46 H 2.440839 5.731309 7.891485 5.654987 4.800025 47 H 5.840503 9.667125 11.452896 3.488472 8.900256 48 H 4.838905 7.619889 9.775666 3.493138 7.203172 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897934 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834282 4.483822 17 C 3.561997 3.640715 1.396149 3.620055 4.910189 18 C 3.670694 4.427400 5.898384 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852058 5.820564 20 C 4.736073 4.805315 2.440510 4.677366 6.162068 21 C 4.891704 2.531991 3.599004 6.106017 5.423361 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067114 5.086685 2.796763 5.183722 6.521458 24 C 4.933953 5.543741 7.031993 5.322567 3.580381 25 C 5.633455 3.472783 4.210955 6.556563 6.140365 26 C 6.164376 6.685249 8.328175 6.595621 4.727016 27 C 5.209637 5.785337 7.039573 5.365064 4.114400 28 C 7.353955 7.809111 9.428929 7.668575 5.973146 29 C 6.571073 7.051310 8.307917 6.635116 5.499453 30 C 7.534306 7.974326 9.425674 7.691144 6.301630 31 C 8.908448 9.295336 10.723857 8.996572 7.712264 32 H 1.094813 2.819716 2.626506 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573189 34 H 2.759436 1.090117 2.832216 4.230136 3.107016 35 H 2.161937 4.171014 3.544633 1.090888 2.736749 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771427 3.741289 39 H 3.746715 3.873321 2.128294 3.621141 4.934120 40 H 5.150161 5.083099 3.426089 5.633032 6.461770 41 H 5.619024 5.714859 3.426162 5.380449 7.020259 42 H 5.078951 2.872485 3.903517 6.380771 5.604758 43 H 4.946233 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010266 7.272324 6.979276 45 H 6.352383 6.867396 8.598835 6.902581 4.858212 46 H 4.552323 5.179579 6.189212 4.603471 3.702331 47 H 8.295289 8.715220 10.415138 8.644090 6.871674 48 H 7.033792 7.480606 8.555438 6.964841 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631920 6.808524 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720234 4.288961 6.806544 4.478991 4.968654 22 C 6.648106 7.285494 1.372740 7.999748 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903831 7.786318 1.469629 9.254913 9.154906 25 C 4.861524 4.328655 7.237732 5.529112 5.053344 26 C 9.117615 9.145221 2.510049 10.482703 10.510234 27 C 8.097909 7.561342 2.478921 9.399749 8.933402 28 C 10.310565 10.136682 3.778513 11.668273 11.514815 29 C 9.417321 8.728030 3.758380 10.701997 10.089641 30 C 10.450981 9.955824 4.270742 11.773986 11.330046 31 C 11.795436 11.172362 5.699779 13.103933 12.536802 32 H 2.737324 3.840780 4.307101 3.963153 4.805916 33 H 4.134278 4.488499 3.602831 5.466095 5.744433 34 H 2.891719 4.130448 4.755214 4.170790 5.125246 35 H 4.566257 3.837889 4.079914 5.586702 4.992778 36 H 3.377554 2.988435 5.339512 4.157682 3.834873 37 H 4.549280 4.619438 4.296265 5.509138 5.565859 38 H 4.019692 2.911170 4.912674 5.076487 4.230152 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642457 1.083369 3.409815 41 H 3.841041 2.165656 8.912953 3.399102 1.084079 42 H 3.644292 4.777239 7.078273 4.330033 5.335744 43 H 7.566080 8.324840 2.218450 8.906866 9.576067 44 H 5.749559 4.879506 7.945243 6.311833 5.509616 45 H 9.243669 9.539405 2.743478 10.610962 10.878284 46 H 7.330819 6.597808 2.663345 8.588025 7.958777 47 H 11.244273 11.168497 4.655468 12.610662 12.545282 48 H 9.755246 8.808430 4.626447 10.985228 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859668 0.000000 23 C 5.029975 8.838847 0.000000 24 C 7.794507 2.538645 9.791053 0.000000 25 C 2.086570 7.652997 5.590027 7.924456 0.000000 26 C 8.852600 3.030026 11.093488 1.402127 9.055822 27 C 7.935999 3.772587 9.744814 1.401826 7.709402 28 C 9.883954 4.412454 12.195319 2.423649 9.872874 29 C 9.069280 4.954924 10.977507 2.423791 8.649413 30 C 9.987093 5.218167 12.148551 2.801346 9.692451 31 C 11.210877 6.623673 13.417953 4.230402 10.765269 32 H 4.929365 4.213960 4.829996 5.685375 6.023664 33 H 3.208290 3.810973 6.127738 4.619733 3.868347 34 H 2.646651 4.575539 5.115132 6.014845 4.133100 35 H 6.382248 4.856899 5.738632 4.878546 6.504968 36 H 6.127443 5.779511 4.325414 6.384908 6.556329 37 H 6.989410 4.637622 5.936481 5.353108 7.577073 38 H 3.679611 5.651655 5.129468 5.596196 3.147045 39 H 4.684183 7.266567 3.374083 7.406549 4.284266 40 H 4.983943 8.500542 2.161516 9.970618 6.271246 41 H 5.760240 9.423689 2.143443 9.829097 5.527628 42 H 1.081255 6.924624 5.119684 8.182836 3.146343 43 H 7.595595 1.080581 9.809715 2.947931 8.457571 44 H 3.131922 8.474922 6.178981 8.491035 1.081304 45 H 9.020312 2.734646 11.339595 2.163448 9.450595 46 H 7.315575 4.032620 8.835651 2.144818 6.981917 47 H 10.746600 5.075064 13.187782 3.407519 10.795533 48 H 9.384180 5.896528 11.128783 3.407726 8.735293 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133307 8.072623 7.511676 8.386585 33 H 5.709753 4.911531 6.804946 6.148319 6.998958 34 H 7.048158 6.464132 8.264015 7.770522 8.588485 35 H 6.211560 4.667546 7.149913 5.852189 7.001072 36 H 7.676294 6.349154 8.732420 7.586831 8.698710 37 H 6.506707 5.546926 7.603083 6.796129 7.734609 38 H 6.924809 5.236871 7.774019 6.310364 7.511383 39 H 8.794848 7.002198 9.678303 8.076353 9.363720 40 H 11.139576 10.224107 12.374194 11.553796 12.569794 41 H 11.209328 9.477712 12.141185 10.556066 11.849053 42 H 9.172711 8.486635 10.285247 9.676546 10.519738 43 H 2.924133 4.318465 4.259327 5.319252 5.300016 44 H 9.621289 8.125455 10.326223 8.943016 10.019274 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314857 3.267286 0.000000 34 H 9.949067 2.606440 1.780764 0.000000 35 H 8.242569 3.058884 4.237514 4.730084 0.000000 36 H 9.976737 2.501385 4.709214 4.529979 1.776824 37 H 9.043392 2.479273 4.850790 4.872645 1.774744 38 H 8.676847 4.031684 2.579979 3.457965 3.467099 39 H 10.511520 4.295906 4.523060 4.587539 3.519193 40 H 13.926511 4.492674 6.144100 4.649954 6.461716 41 H 12.992843 5.783566 6.598873 6.127110 5.550941 42 H 11.790282 4.886877 3.595786 2.547122 6.814293 43 H 6.634985 5.148145 4.651366 5.356388 5.914032 44 H 10.994448 6.956059 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913879 7.067261 6.678365 46 H 4.599323 5.561076 4.423980 5.957789 3.807833 47 H 2.672071 8.952575 7.694214 9.104383 8.170291 48 H 2.674057 8.040052 6.640287 8.296606 6.069039 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972029 4.807057 0.000000 39 H 3.126645 4.676649 2.427350 0.000000 40 H 4.968836 6.162085 6.053186 4.949699 0.000000 41 H 4.497186 6.266452 4.782465 2.502807 4.297323 42 H 6.391026 7.161946 4.508364 5.347410 4.613594 43 H 6.816735 5.600447 6.645081 8.327415 9.339352 44 H 7.239611 8.323978 3.672051 4.670919 7.088264 45 H 7.989384 6.720066 7.451821 9.301082 11.178756 46 H 5.514459 4.931999 4.326719 5.982563 9.464899 47 H 9.719780 8.518038 8.804427 10.736531 13.278705 48 H 7.830872 7.208540 6.397940 8.050640 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216487 0.000000 43 H 10.468839 7.588585 0.000000 44 H 5.794841 4.163030 9.281448 0.000000 45 H 11.648709 9.217481 2.264311 10.098752 0.000000 46 H 8.457019 7.930454 4.785618 7.373310 4.294283 47 H 13.193135 11.100774 4.711443 11.255815 2.455789 48 H 10.499111 10.081491 6.340754 8.908984 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757870 0.0627447 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982675511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 818. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2260 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1305 821. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000300 -0.000001273 -0.000000809 2 9 0.000000162 -0.000001175 -0.000000297 3 9 -0.000000066 0.000000356 -0.000000162 4 8 -0.000000022 0.000000652 0.000000337 5 7 -0.000000006 -0.000000434 0.000001297 6 7 -0.000000038 -0.000000037 -0.000000572 7 7 -0.000000218 0.000000097 0.000001746 8 7 -0.000000169 -0.000000650 0.000002365 9 7 -0.000000205 0.000001368 0.000000099 10 6 -0.000000119 0.000000027 -0.000000048 11 6 0.000000145 -0.000000299 -0.000000815 12 6 0.000000032 -0.000000708 0.000000598 13 6 -0.000000035 0.000000029 0.000000131 14 6 0.000000032 0.000000523 -0.000001219 15 6 0.000000124 -0.000000450 -0.000000871 16 6 0.000000196 -0.000000415 -0.000000380 17 6 -0.000000078 0.000000752 0.000000143 18 6 0.000000256 -0.000000399 -0.000000533 19 6 -0.000000000 -0.000000434 -0.000000277 20 6 -0.000000020 0.000000888 0.000000017 21 6 -0.000000195 -0.000000885 0.000001556 22 6 0.000000130 -0.000001209 -0.000000880 23 6 -0.000000033 0.000000226 0.000000092 24 6 0.000000015 -0.000000055 -0.000000502 25 6 -0.000000194 0.000000012 0.000002150 26 6 0.000000072 -0.000000364 -0.000000594 27 6 0.000000003 0.000000637 -0.000000213 28 6 0.000000068 0.000000021 -0.000000552 29 6 -0.000000082 0.000001040 -0.000000111 30 6 -0.000000112 0.000000664 -0.000000114 31 6 -0.000000048 0.000001095 -0.000000091 32 1 0.000000167 -0.000000649 -0.000000937 33 1 0.000000033 -0.000000677 0.000000606 34 1 0.000000105 -0.000001122 0.000000383 35 1 0.000000020 0.000000891 -0.000001097 36 1 0.000000077 0.000000624 -0.000001306 37 1 0.000000177 0.000000280 -0.000001835 38 1 -0.000000193 0.000000640 0.000000751 39 1 -0.000000184 0.000001216 0.000000222 40 1 0.000000147 -0.000000868 -0.000000358 41 1 -0.000000173 0.000001389 0.000000173 42 1 0.000000031 -0.000001470 0.000001474 43 1 0.000000243 -0.000001603 -0.000000873 44 1 -0.000000350 0.000000469 0.000002674 45 1 0.000000199 -0.000000943 -0.000000754 46 1 -0.000000098 0.000000930 -0.000000198 47 1 0.000000075 -0.000000291 -0.000000504 48 1 -0.000000173 0.000001586 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002674 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000034 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -2.14D-11 DEPred=-8.66D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.66925738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 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-3.14117 D83 3.13225 0.00000 0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 -0.00000 0.00000 -0.00001 -0.00001 -3.13456 D87 3.13829 0.00000 0.00000 0.00001 0.00001 3.13830 D88 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03795 -0.00000 0.00000 -0.00004 -0.00004 -3.03799 D90 0.10441 -0.00000 0.00000 -0.00004 -0.00004 0.10437 D91 0.10928 -0.00000 0.00000 -0.00004 -0.00004 0.10924 D92 -3.03154 -0.00000 0.00000 -0.00005 -0.00005 -3.03158 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 -0.00000 0.00000 -0.00001 -0.00001 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00001 -0.00001 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.074948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721208 2.571829 2 9 0 -3.563311 -1.081520 1.750247 3 9 0 -7.003133 -1.086631 -1.416492 4 8 0 -0.861106 0.263045 -1.266400 5 7 0 -2.108819 2.032590 0.713297 6 7 0 1.543388 -1.030771 0.240098 7 7 0 -1.804703 2.730453 -0.400491 8 7 0 -3.488027 3.731843 0.714529 9 7 0 8.626468 0.976532 -1.667311 10 6 0 -1.548773 -0.219144 -0.143073 11 6 0 -0.888382 -1.573924 0.260459 12 6 0 -1.411892 0.799748 1.011163 13 6 0 -3.027569 -0.455746 -0.472384 14 6 0 -0.801908 -2.522838 -0.936004 15 6 0 0.473213 -1.397022 0.874664 16 6 0 -3.961895 -0.872447 0.475495 17 6 0 -3.506014 -0.265215 -1.770082 18 6 0 2.642924 -0.977226 1.065332 19 6 0 -5.298923 -1.091105 0.190646 20 6 0 -4.839344 -0.472332 -2.107402 21 6 0 -3.115154 2.640380 1.360374 22 6 0 2.394476 -1.319030 2.371418 23 6 0 -5.715832 -0.882097 -1.115308 24 6 0 3.936055 -0.568144 0.499407 25 6 0 -2.661491 3.737624 -0.355441 26 6 0 5.118848 -0.609021 1.251264 27 6 0 3.995126 -0.122765 -0.828472 28 6 0 6.325102 -0.212459 0.699462 29 6 0 5.197008 0.275422 -1.390874 30 6 0 6.371553 0.234010 -0.628618 31 6 0 7.614845 0.643424 -1.202040 32 1 0 -1.536533 -2.017180 1.023375 33 1 0 -0.351237 1.024868 1.150479 34 1 0 -1.821714 0.405570 1.941230 35 1 0 -0.139616 -2.106729 -1.696437 36 1 0 -1.790425 -2.680070 -1.375174 37 1 0 -0.406698 -3.491381 -0.618884 38 1 0 -1.041931 1.220521 -1.327611 39 1 0 -2.795728 0.047154 -2.527373 40 1 0 -5.987949 -1.412764 0.962310 41 1 0 -5.199558 -0.321574 -3.118711 42 1 0 -3.531582 2.262139 2.283755 43 1 0 3.077079 -1.351354 3.208475 44 1 0 -2.680809 4.500115 -1.121896 45 1 0 5.103974 -0.961105 2.277625 46 1 0 3.079681 -0.093645 -1.408922 47 1 0 7.235633 -0.248650 1.288013 48 1 0 5.233749 0.620475 -2.418773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608786 4.267309 6.290361 0.000000 5 N 5.067084 3.590055 6.182220 2.933816 0.000000 6 N 2.560281 5.325552 8.705769 3.118508 4.790273 7 N 5.927932 4.716940 6.528863 2.779978 1.349082 8 N 7.147233 4.924108 6.333633 4.780936 2.188533 9 N 9.349040 12.825989 15.767180 9.522807 11.046671 10 C 3.857067 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359228 2.388828 3.834250 12 C 3.665029 2.951952 6.380745 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905470 14 C 3.915712 4.113234 6.383474 2.806031 5.017981 15 C 1.748712 4.142429 7.825694 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453937 17 C 6.246779 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244785 9.960814 4.387878 5.635777 19 C 6.524280 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132123 4.656903 21 C 5.947504 3.769004 6.059536 4.199094 1.341949 22 C 1.711967 5.994789 10.134955 5.131812 5.853408 23 C 7.483952 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620279 11.117793 5.178968 6.584077 25 C 7.067894 5.335856 6.576406 4.017951 2.086813 26 C 4.704571 8.709313 12.421250 6.546678 7.714058 27 C 4.969550 8.043567 11.056061 4.891178 6.654378 28 C 6.078418 9.981990 13.523434 7.465407 8.727626 29 C 6.287439 9.404846 12.275963 6.059405 7.803222 30 C 6.763994 10.300056 13.462803 7.260783 8.772248 31 C 8.189154 11.689423 14.721560 8.484726 10.007394 32 H 2.771181 2.347687 6.058266 3.301317 4.101743 33 H 3.279862 3.887675 7.436093 2.584888 2.072613 34 H 3.390604 2.298058 6.352011 3.351413 2.058505 35 H 4.375489 4.965116 6.944554 2.514222 5.178662 36 H 4.786869 3.932778 5.450970 3.088266 5.164518 37 H 3.825557 4.624329 7.066254 3.836858 5.931793 38 H 5.200356 4.596734 6.392712 0.976322 2.441928 39 H 6.453545 4.490114 4.496863 2.319358 3.862090 40 H 6.927125 2.570882 2.606848 5.836095 5.194239 41 H 8.345636 5.192454 2.595331 4.753419 5.457017 42 H 5.849622 3.386103 6.079288 4.871490 2.131499 43 H 2.447901 6.803971 11.093740 6.175767 6.676116 44 H 8.004231 6.338981 7.069724 4.613563 3.127905 45 H 4.436945 8.684150 12.658763 7.045625 7.964528 46 H 4.894650 7.421967 10.131595 3.959463 5.995433 47 H 6.780632 10.840873 14.517541 8.505530 9.636033 48 H 7.110598 9.882600 12.395969 6.213129 8.106616 6 7 8 9 10 6 N 0.000000 7 N 5.076109 0.000000 8 N 6.944257 2.253803 0.000000 9 N 7.605097 10.653188 12.650134 0.000000 10 C 3.219786 2.971849 4.484025 10.358015 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560761 2.423776 3.604928 10.391061 1.545683 13 C 4.661752 3.413566 4.376835 11.802366 1.533382 14 C 3.018260 5.374890 7.004322 10.083386 2.548246 15 C 1.296953 4.883746 6.482462 8.864026 2.551787 16 C 5.512588 4.289722 4.634778 12.902606 2.575381 17 C 5.488475 3.707327 4.706388 12.196296 2.545598 18 C 1.375811 5.973015 7.738666 6.862020 4.427783 19 C 6.842755 5.211844 5.178284 14.200128 3.864622 20 C 6.823626 4.730795 5.240653 13.550681 3.840644 21 C 6.036090 2.196824 1.321908 12.239320 3.590373 22 C 2.313000 6.458707 7.928457 7.772944 4.804335 23 C 7.386169 5.372002 5.440575 14.472759 4.330026 24 C 2.450739 6.681831 8.582142 5.392649 5.533347 25 C 6.385395 1.323068 1.352047 11.694557 4.115732 26 C 3.739551 7.862312 9.654506 4.830679 6.823002 27 C 2.824418 6.477811 8.557828 4.833367 5.586938 28 C 4.872929 8.715753 10.576164 3.508789 7.918827 29 C 4.208937 7.485452 9.581722 3.511292 6.878020 30 C 5.066115 8.551926 10.547521 2.591305 7.948124 31 C 6.461059 9.681222 11.682693 1.162248 9.264844 32 H 3.327527 4.963802 6.079061 10.931088 2.143289 33 H 2.940076 2.725270 4.166199 9.409647 2.157530 34 H 4.034952 3.299853 3.917331 11.068517 2.192962 35 H 2.782149 5.277341 7.149373 9.292554 2.821639 36 H 4.055071 5.497633 6.954231 11.043901 2.762721 37 H 3.255040 6.380700 7.965396 10.132104 3.498323 38 H 3.769602 1.929060 4.057149 9.677441 1.932008 39 H 5.258207 3.564527 4.956424 11.492172 2.703830 40 H 7.575523 6.043428 5.725206 15.040107 4.727884 41 H 7.566497 5.313062 5.835516 13.962472 4.710959 42 H 6.385539 3.225927 2.150441 12.848420 3.997223 43 H 3.356522 7.315571 8.669445 7.745196 5.823511 44 H 7.091514 2.102306 2.148093 11.856122 4.950859 45 H 4.102943 8.278268 9.914106 5.632488 7.118239 46 H 2.440834 5.731464 7.891653 5.654987 4.800075 47 H 5.840504 9.667149 11.452951 3.488472 8.900262 48 H 4.838902 7.620057 9.775866 3.493138 7.203220 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072683 0.000000 15 C 1.504156 2.897939 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394661 3.834272 4.483827 17 C 3.561995 3.640716 1.396149 3.620046 4.910185 18 C 3.670694 4.427426 5.898389 4.273304 2.218158 19 C 4.437438 4.399725 2.449967 4.852045 5.820569 20 C 4.736071 4.805316 2.440510 4.677353 6.162064 21 C 4.891696 2.531991 3.598982 6.106004 5.423367 22 C 3.911302 4.563765 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183708 6.521458 24 C 4.933953 5.543785 7.032003 5.322549 3.580381 25 C 5.633453 3.472783 4.210943 6.556561 6.140368 26 C 6.164378 6.685270 8.328179 6.595619 4.727017 27 C 5.209634 5.785423 7.039596 5.365021 4.114398 28 C 7.353956 7.809148 9.428937 7.668564 5.973147 29 C 6.571069 7.051401 8.307941 6.635070 5.499451 30 C 7.534305 7.974394 9.425692 7.691115 6.301630 31 C 8.908446 9.295411 10.723877 8.996539 7.712264 32 H 1.094813 2.819711 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140379 2.573197 34 H 2.759437 1.090117 2.832222 4.230136 3.107023 35 H 2.161937 4.171018 3.544619 1.090888 2.736751 36 H 2.170837 4.236393 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771432 3.741285 39 H 3.746714 3.873323 2.128295 3.621136 4.934114 40 H 5.150160 5.083099 3.426088 5.633017 6.461776 41 H 5.619021 5.714861 3.426162 5.380436 7.020254 42 H 5.078938 2.872484 3.903489 6.380750 5.604764 43 H 4.946233 5.441165 7.184536 5.796173 3.496981 44 H 6.482102 4.455649 5.010257 7.272324 6.979279 45 H 6.352388 6.867389 8.598832 6.902598 4.858216 46 H 4.552317 5.179690 6.189243 4.603408 3.702328 47 H 8.295290 8.715243 10.415142 8.644087 6.871676 48 H 7.033787 7.480717 8.555469 6.964781 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631932 6.808522 0.000000 19 C 1.384411 2.782277 7.990680 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720206 4.288940 6.806584 4.478961 4.968630 22 C 6.648114 7.285488 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903847 7.786318 1.469629 9.254925 9.154904 25 C 4.861508 4.328643 7.237764 5.529094 5.053329 26 C 9.117626 9.145216 2.510049 10.482712 10.510229 27 C 8.097934 7.561351 2.478921 9.399767 8.933404 28 C 10.310580 10.136680 3.778514 11.668284 11.514811 29 C 9.417348 8.728040 3.758380 10.702016 10.089643 30 C 10.451003 9.955828 4.270742 11.774002 11.330046 31 C 11.795461 11.172368 5.699779 13.103952 12.536802 32 H 2.737329 3.840786 4.307101 3.963159 4.805922 33 H 4.134279 4.488498 3.602864 5.466097 5.744433 34 H 2.891726 4.130454 4.755241 4.170798 5.125253 35 H 4.566242 3.837869 4.079911 5.586683 4.992754 36 H 3.377537 2.988431 5.339507 4.157662 3.834862 37 H 4.549276 4.619433 4.296248 5.509131 5.565850 38 H 4.019689 2.911168 4.912680 5.076485 4.230150 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152632 3.865596 8.642469 1.083369 3.409816 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644256 4.777213 7.078316 4.329994 5.335713 43 H 7.566088 8.324833 2.218450 8.906875 9.576063 44 H 5.749545 4.879497 7.945273 6.311817 5.509603 45 H 9.243674 9.539396 2.743479 10.610968 10.878277 46 H 7.330850 6.597823 2.663345 8.588047 7.958784 47 H 11.244285 11.168491 4.655468 12.610671 12.545275 48 H 9.755279 8.808445 4.626447 10.985251 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029947 8.838849 0.000000 24 C 7.794577 2.538646 9.791057 0.000000 25 C 2.086570 7.652994 5.590010 7.924520 0.000000 26 C 8.852644 3.030026 11.093490 1.402127 9.055855 27 C 7.936126 3.772589 9.744822 1.401826 7.709534 28 C 9.884023 4.412455 12.195322 2.423650 9.872934 29 C 9.069422 4.954927 10.977516 2.423792 8.649565 30 C 9.987208 5.218169 12.148557 2.801346 9.692566 31 C 11.211006 6.623676 13.417961 4.230403 10.765402 32 H 4.929349 4.213961 4.830002 5.685373 6.023657 33 H 3.208297 3.810969 6.127739 4.619789 3.868348 34 H 2.646650 4.575540 5.115140 6.014888 4.133099 35 H 6.382239 4.856906 5.738608 4.878531 6.504967 36 H 6.127423 5.779514 4.325396 6.384894 6.556325 37 H 6.989398 4.637628 5.936472 5.353073 7.577071 38 H 3.679608 5.651639 5.129466 5.596219 3.147046 39 H 4.684168 7.266555 3.374083 7.406544 4.284259 40 H 4.983912 8.500554 2.161516 9.970633 6.271227 41 H 5.760218 9.423682 2.143443 9.829089 5.527615 42 H 1.081255 6.924638 5.119648 8.182909 3.146343 43 H 7.595602 1.080581 9.809719 2.947933 8.457564 44 H 3.131922 8.474916 6.178966 8.491099 1.081304 45 H 9.020316 2.734645 11.339595 2.163449 9.450584 46 H 7.315728 4.032622 8.835662 2.144818 6.982085 47 H 10.746651 5.075064 13.187784 3.407519 10.795573 48 H 9.384356 5.896531 11.128794 3.407726 8.735489 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133302 8.072623 7.511670 8.386582 33 H 5.709779 4.911637 6.804990 6.148428 6.999039 34 H 7.048181 6.464210 8.264052 7.770606 8.588549 35 H 6.211563 4.667501 7.149906 5.852142 7.001044 36 H 7.676293 6.349117 8.732411 7.586791 8.698684 37 H 6.506697 5.546850 7.603058 6.796049 7.734553 38 H 6.924812 5.236936 7.774035 6.310433 7.511427 39 H 8.794838 7.002202 9.678295 8.076358 9.363719 40 H 11.139589 10.224127 12.374209 11.553818 12.569814 41 H 11.209318 9.477706 12.141175 10.556060 11.849044 42 H 9.172761 8.486758 10.285321 9.676685 10.519853 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621321 8.125590 10.326283 8.943175 10.019393 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314945 3.267283 0.000000 34 H 9.949139 2.606435 1.780764 0.000000 35 H 8.242537 3.058884 4.237525 4.730087 0.000000 36 H 9.976707 2.501384 4.709220 4.529976 1.776824 37 H 9.043330 2.479275 4.850796 4.872645 1.774743 38 H 8.676899 4.031684 2.579975 3.457966 3.467102 39 H 10.511521 4.295911 4.523059 4.587545 3.519176 40 H 13.926533 4.492678 6.144101 4.649960 6.461697 41 H 12.992835 5.783572 6.598872 6.127117 5.550915 42 H 11.790413 4.886855 3.595796 2.547120 6.814277 43 H 6.634990 5.148145 4.651357 5.356386 5.914041 44 H 10.994588 6.956055 4.761086 5.185180 7.101983 45 H 4.581163 6.839939 5.913871 7.067257 6.678387 46 H 4.599323 5.561069 4.424116 5.957886 3.807761 47 H 2.672071 8.952576 7.694242 9.104407 8.170293 48 H 2.674057 8.040044 6.640418 8.296708 6.068975 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972041 4.807060 0.000000 39 H 3.126650 4.676646 2.427349 0.000000 40 H 4.968813 6.162077 6.053183 4.949699 0.000000 41 H 4.497177 6.266443 4.782463 2.502806 4.297324 42 H 6.390995 7.161927 4.508359 5.347391 4.613552 43 H 6.816739 5.600455 6.645063 8.327403 9.339366 44 H 7.239612 8.323978 3.672054 4.670914 7.088246 45 H 7.989400 6.720086 7.451802 9.301068 11.178766 46 H 5.514406 4.931897 4.326815 5.982574 9.464922 47 H 9.719778 8.518026 8.804431 10.736520 13.278718 48 H 7.830818 7.208439 6.398034 8.050651 11.895053 41 42 43 44 45 41 H 0.000000 42 H 6.216458 0.000000 43 H 10.468832 7.588599 0.000000 44 H 5.794830 4.163030 9.281437 0.000000 45 H 11.648699 9.217492 2.264305 10.098738 0.000000 46 H 8.457016 7.930598 4.785623 7.373484 4.294284 47 H 13.193123 11.100832 4.711443 11.255854 2.455788 48 H 10.499107 10.081659 6.340761 8.909193 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757883 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6974204892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 367 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 817 239. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001451 -0.000001118 2 9 0.000000141 -0.000001127 -0.000000473 3 9 0.000000006 0.000000361 -0.000000080 4 8 -0.000000156 0.000000598 0.000000119 5 7 -0.000000121 -0.000000721 0.000001270 6 7 0.000000215 0.000000000 -0.000000676 7 7 -0.000000124 0.000000086 0.000001528 8 7 -0.000000114 -0.000000474 0.000002079 9 7 -0.000000080 0.000001443 0.000000031 10 6 0.000000112 -0.000000076 0.000000103 11 6 0.000000010 -0.000000039 -0.000000635 12 6 -0.000000065 -0.000000502 0.000000527 13 6 -0.000000012 0.000000120 -0.000000178 14 6 0.000000158 0.000000333 -0.000001327 15 6 0.000000094 -0.000000576 -0.000000517 16 6 -0.000000072 -0.000000619 0.000000165 17 6 -0.000000100 0.000000747 0.000000085 18 6 -0.000000062 -0.000000533 -0.000000691 19 6 0.000000258 -0.000000384 -0.000000104 20 6 -0.000000217 0.000000832 0.000000140 21 6 0.000000106 -0.000000982 0.000001800 22 6 0.000000311 -0.000001097 -0.000000725 23 6 -0.000000016 0.000000337 -0.000000367 24 6 0.000000120 -0.000000047 -0.000000462 25 6 -0.000000445 0.000000142 0.000002415 26 6 0.000000197 -0.000000432 -0.000000563 27 6 -0.000000079 0.000000745 -0.000000355 28 6 0.000000036 -0.000000084 -0.000000300 29 6 -0.000000093 0.000001050 -0.000000091 30 6 0.000000010 0.000000736 -0.000000309 31 6 -0.000000289 0.000001018 0.000000051 32 1 0.000000178 -0.000000628 -0.000000994 33 1 -0.000000022 -0.000000619 0.000000658 34 1 0.000000063 -0.000001235 0.000000385 35 1 0.000000027 0.000000937 -0.000001086 36 1 0.000000058 0.000000659 -0.000001282 37 1 0.000000130 0.000000353 -0.000001796 38 1 -0.000000109 0.000000672 0.000000804 39 1 -0.000000117 0.000001197 0.000000261 40 1 0.000000099 -0.000000881 -0.000000372 41 1 -0.000000173 0.000001388 0.000000193 42 1 -0.000000043 -0.000001434 0.000001525 43 1 0.000000282 -0.000001525 -0.000000859 44 1 -0.000000280 0.000000392 0.000002638 45 1 0.000000162 -0.000000952 -0.000000795 46 1 -0.000000068 0.000000933 -0.000000164 47 1 0.000000083 -0.000000288 -0.000000529 48 1 -0.000000198 0.000001624 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002638 RMS 0.000000733 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 0.000000050 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= 5.46D-12 DEPred=-2.07D-11 R=-2.63D-01 Trust test=-2.63D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.05072131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43229 0.56771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 -0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R40 2.64964 0.00000 -0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 -0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 0.00000 1.85584 A18 1.91900 -0.00000 -0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 0.00000 1.89318 A25 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 0.00000 1.98245 A37 2.11054 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 -0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 -0.00000 0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 -0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 -0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 -0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 -0.00000 0.00000 2.10813 A59 2.25253 -0.00000 -0.00000 0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 -0.00000 0.00000 2.07334 A66 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 -0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 -0.00000 0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 0.00000 0.00000 -0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 -0.00000 -0.00000 0.00000 -0.00000 -0.00457 D4 3.13260 -0.00000 -0.00000 0.00000 -0.00000 3.13259 D5 -2.79618 0.00000 0.00000 -0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 -0.00000 0.00000 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D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.458879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721252 2.571820 2 9 0 -3.563304 -1.081508 1.750257 3 9 0 -7.003147 -1.086612 -1.416458 4 8 0 -0.861109 0.263014 -1.266419 5 7 0 -2.108791 2.032587 0.713271 6 7 0 1.543380 -1.030781 0.240098 7 7 0 -1.804678 2.730436 -0.400527 8 7 0 -3.487970 3.731864 0.714506 9 7 0 8.626444 0.976608 -1.667281 10 6 0 -1.548772 -0.219159 -0.143083 11 6 0 -0.888389 -1.573941 0.260456 12 6 0 -1.411876 0.799740 1.011143 13 6 0 -3.027572 -0.455753 -0.472382 14 6 0 -0.801920 -2.522862 -0.936002 15 6 0 0.473208 -1.397044 0.874661 16 6 0 -3.961895 -0.872440 0.475506 17 6 0 -3.506025 -0.265228 -1.770078 18 6 0 2.642917 -0.977244 1.065331 19 6 0 -5.298926 -1.091089 0.190667 20 6 0 -4.839358 -0.472336 -2.107389 21 6 0 -3.115106 2.640402 1.360356 22 6 0 2.394472 -1.319065 2.371413 23 6 0 -5.715842 -0.882086 -1.115285 24 6 0 3.936045 -0.568144 0.499411 25 6 0 -2.661448 3.737621 -0.355476 26 6 0 5.118842 -0.609046 1.251261 27 6 0 3.995108 -0.122724 -0.828455 28 6 0 6.325093 -0.212464 0.699465 29 6 0 5.196987 0.275482 -1.390850 30 6 0 6.371536 0.234047 -0.628601 31 6 0 7.614824 0.643483 -1.202016 32 1 0 -1.536542 -2.017189 1.023374 33 1 0 -0.351218 1.024851 1.150455 34 1 0 -1.821699 0.405572 1.941214 35 1 0 -0.139622 -2.106763 -1.696435 36 1 0 -1.790438 -2.680088 -1.375173 37 1 0 -0.406719 -3.491406 -0.618875 38 1 0 -1.041925 1.220491 -1.327636 39 1 0 -2.795741 0.047130 -2.527376 40 1 0 -5.987950 -1.412737 0.962338 41 1 0 -5.199578 -0.321581 -3.118696 42 1 0 -3.531529 2.262177 2.283747 43 1 0 3.077077 -1.351395 3.208469 44 1 0 -2.680763 4.500105 -1.121938 45 1 0 5.103973 -0.961164 2.277609 46 1 0 3.079661 -0.093586 -1.408898 47 1 0 7.235627 -0.248673 1.288010 48 1 0 5.233722 0.620568 -2.418738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608802 4.267310 6.290360 0.000000 5 N 5.067104 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325540 8.705770 3.118505 4.790248 7 N 5.927954 4.716943 6.528863 2.779975 1.349082 8 N 7.147253 4.924126 6.333655 4.780939 2.188533 9 N 9.349039 12.825964 15.767178 9.522792 11.046601 10 C 3.857078 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665048 2.951953 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905473 14 C 3.915702 4.113238 6.383484 2.806027 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295944 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387881 5.635757 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947523 3.769021 6.059553 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131823 5.853408 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620262 11.117792 5.178965 6.584041 25 C 7.067915 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546680 7.714035 27 C 4.969550 8.043545 11.056060 4.891161 6.654312 28 C 6.078417 9.981973 13.523433 7.465405 8.727591 29 C 6.287439 9.404822 12.275962 6.059387 7.803149 30 C 6.763993 10.300034 13.462801 7.260772 8.772190 31 C 8.189153 11.689399 14.721559 8.484713 10.007329 32 H 2.771179 2.347684 6.058261 3.301317 4.101747 33 H 3.279885 3.887673 7.436093 2.584892 2.072613 34 H 3.390622 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965121 6.944571 2.514220 5.178661 36 H 4.786862 3.932787 5.450982 3.088256 5.164518 37 H 3.825540 4.624329 7.066261 3.836855 5.931793 38 H 5.200374 4.596736 6.392714 0.976322 2.441927 39 H 6.453552 4.490113 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457018 42 H 5.849638 3.386126 6.079312 4.871496 2.131499 43 H 2.447902 6.803960 11.093736 6.175779 6.676120 44 H 8.004253 6.338990 7.069735 4.613562 3.127905 45 H 4.436945 8.684139 12.658761 7.045634 7.964526 46 H 4.894650 7.421942 10.131593 3.959436 5.995353 47 H 6.780631 10.840857 14.517540 8.505532 9.636006 48 H 7.110597 9.882573 12.395967 6.213103 8.106527 6 7 8 9 10 6 N 0.000000 7 N 5.076086 0.000000 8 N 6.944230 2.253803 0.000000 9 N 7.605097 10.653116 12.650034 0.000000 10 C 3.219777 2.971847 4.484031 10.357995 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560739 2.423776 3.604928 10.391011 1.545683 13 C 4.661747 3.413566 4.376850 11.802353 1.533383 14 C 3.018269 5.374886 7.004330 10.083408 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512581 4.289724 4.634797 12.902589 2.575382 17 C 5.488476 3.707324 4.706403 12.196291 2.545599 18 C 1.375811 5.973000 7.738640 6.862019 4.427778 19 C 6.842751 5.211845 5.178306 14.200115 3.864622 20 C 6.823628 4.730793 5.240671 13.550681 3.840644 21 C 6.036063 2.196824 1.321908 12.239232 3.590379 22 C 2.313000 6.458713 7.928452 7.772943 4.804338 23 C 7.386169 5.372001 5.440597 14.472755 4.330026 24 C 2.450739 6.681798 8.582094 5.392648 5.533337 25 C 6.385370 1.323068 1.352047 11.694466 4.115735 26 C 3.739551 7.862294 9.654471 4.830679 6.822997 27 C 2.824419 6.477744 8.557747 4.833366 5.586917 28 C 4.872929 8.715722 10.576112 3.508789 7.918818 29 C 4.208938 7.485376 9.581627 3.511291 6.877998 30 C 5.066115 8.551869 10.547441 2.591305 7.948107 31 C 6.461059 9.681156 11.682602 1.162248 9.264825 32 H 3.327528 4.963802 6.079070 10.931090 2.143289 33 H 2.940047 2.725272 4.166195 9.409590 2.157530 34 H 4.034931 3.299853 3.917332 11.068470 2.192961 35 H 2.782156 5.277336 7.149380 9.292575 2.821640 36 H 4.055078 5.497627 6.954243 11.043921 2.762719 37 H 3.255057 6.380696 7.965403 10.132144 3.498323 38 H 3.769592 1.929056 4.057151 9.677406 1.932008 39 H 5.258210 3.564522 4.956435 11.492171 2.703829 40 H 7.575517 6.043430 5.725229 15.040093 4.727884 41 H 7.566501 5.313059 5.835534 13.962478 4.710960 42 H 6.385513 3.225927 2.150441 12.848331 3.997231 43 H 3.356522 7.315580 8.669441 7.745193 5.823516 44 H 7.091490 2.102306 2.148093 11.856026 4.950860 45 H 4.102941 8.278272 9.914095 5.632488 7.118240 46 H 2.440836 5.731377 7.891558 5.654987 4.800047 47 H 5.840504 9.667128 11.452908 3.488472 8.900256 48 H 4.838904 7.619960 9.775750 3.493138 7.203192 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483823 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162067 21 C 4.891701 2.531991 3.598996 6.106012 5.423363 22 C 3.911302 4.563766 6.183125 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543757 7.031997 5.322560 3.580382 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164377 6.685253 8.328175 6.595623 4.727017 27 C 5.209636 5.785373 7.039583 5.365046 4.114399 28 C 7.353956 7.809122 9.428931 7.668572 5.973146 29 C 6.571071 7.051347 8.307927 6.635097 5.499452 30 C 7.534306 7.974351 9.425681 7.691133 6.301630 31 C 8.908447 9.295364 10.723864 8.996560 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741288 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078946 2.872485 3.903507 6.380764 5.604760 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352386 6.867387 8.598832 6.902592 4.858214 46 H 4.552320 5.179627 6.189226 4.603443 3.702330 47 H 8.295290 8.715224 10.415138 8.644092 6.871675 48 H 7.033790 7.480652 8.555451 6.964815 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806558 4.478981 4.968645 22 C 6.648108 7.285492 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154905 25 C 4.861518 4.328650 7.237744 5.529105 5.053338 26 C 9.117618 9.145219 2.510049 10.482706 10.510232 27 C 8.097919 7.561346 2.478921 9.399756 8.933404 28 C 10.310569 10.136681 3.778514 11.668276 11.514813 29 C 9.417332 8.728035 3.758380 10.702005 10.089643 30 C 10.450989 9.955825 4.270742 11.773992 11.330046 31 C 11.795445 11.172364 5.699779 13.103940 12.536802 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602842 5.466096 5.744433 34 H 2.891722 4.130450 4.755223 4.170793 5.125249 35 H 4.566251 3.837882 4.079913 5.586695 4.992770 36 H 3.377548 2.988434 5.339510 4.157675 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565856 38 H 4.019690 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644279 4.777230 7.078288 4.330020 5.335733 43 H 7.566083 8.324837 2.218450 8.906868 9.576065 44 H 5.749554 4.879502 7.945254 6.311827 5.509611 45 H 9.243669 9.539401 2.743479 10.610962 10.878281 46 H 7.330833 6.597815 2.663345 8.588035 7.958782 47 H 11.244276 11.168494 4.655468 12.610664 12.545279 48 H 9.755260 8.808438 4.626447 10.985238 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029965 8.838847 0.000000 24 C 7.794532 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590021 7.924479 0.000000 26 C 8.852611 3.030026 11.093488 1.402127 9.055829 27 C 7.936051 3.772588 9.744817 1.401826 7.709457 28 C 9.883976 4.412454 12.195320 2.423649 9.872892 29 C 9.069337 4.954926 10.977511 2.423791 8.649475 30 C 9.987136 5.218168 12.148553 2.801346 9.692494 31 C 11.210925 6.623674 13.417956 4.230403 10.765319 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619753 3.868348 34 H 2.646651 4.575538 5.115135 6.014860 4.133100 35 H 6.382245 4.856902 5.738623 4.878540 6.504968 36 H 6.127436 5.779512 4.325408 6.384902 6.556327 37 H 6.989405 4.637625 5.936477 5.353095 7.577072 38 H 3.679610 5.651649 5.129467 5.596204 3.147046 39 H 4.684177 7.266563 3.374083 7.406548 4.284263 40 H 4.983933 8.500546 2.161516 9.970623 6.271239 41 H 5.760232 9.423686 2.143443 9.829095 5.527622 42 H 1.081255 6.924628 5.119671 8.182862 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457568 44 H 3.131922 8.474919 6.178975 8.491058 1.081304 45 H 9.020304 2.734646 11.339594 2.163448 9.450581 46 H 7.315641 4.032621 8.835656 2.144818 6.981990 47 H 10.746612 5.075064 13.187782 3.407519 10.795540 48 H 9.384253 5.896529 11.128788 3.407726 8.735376 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709758 4.911575 6.804959 6.148363 6.998988 34 H 7.048163 6.464164 8.264026 7.770556 8.588509 35 H 6.211563 4.667526 7.149912 5.852168 7.001061 36 H 7.676296 6.349138 8.732418 7.586814 8.698700 37 H 6.506707 5.546894 7.603076 6.796096 7.734588 38 H 6.924808 5.236899 7.774024 6.310393 7.511400 39 H 8.794844 7.002201 9.678300 8.076357 9.363720 40 H 11.139580 10.224115 12.374198 11.553805 12.569801 41 H 11.209324 9.477711 12.141181 10.556065 11.849050 42 H 9.172724 8.486685 10.285270 9.676601 10.519780 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621296 8.125511 10.326241 8.943081 10.019319 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314889 3.267285 0.000000 34 H 9.949094 2.606438 1.780764 0.000000 35 H 8.242557 3.058884 4.237518 4.730085 0.000000 36 H 9.976726 2.501385 4.709216 4.529978 1.776824 37 H 9.043369 2.479274 4.850792 4.872645 1.774743 38 H 8.676867 4.031684 2.579978 3.457965 3.467100 39 H 10.511521 4.295908 4.523059 4.587542 3.519188 40 H 13.926519 4.492675 6.144100 4.649957 6.461709 41 H 12.992840 5.783568 6.598872 6.127112 5.550932 42 H 11.790330 4.886869 3.595790 2.547121 6.814287 43 H 6.634987 5.148145 4.651362 5.356386 5.914035 44 H 10.994501 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913869 7.067253 6.678377 46 H 4.599323 5.561073 4.424039 5.957831 3.807800 47 H 2.672071 8.952576 7.694219 9.104387 8.170294 48 H 2.674057 8.040048 6.640342 8.296649 6.069011 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676649 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391015 7.161939 4.508362 5.347403 4.613580 43 H 6.816736 5.600450 6.645075 8.327411 9.339357 44 H 7.239611 8.323977 3.672052 4.670916 7.088258 45 H 7.989394 6.720080 7.451810 9.301076 11.178758 46 H 5.514435 4.931953 4.326762 5.982570 9.464909 47 H 9.719782 8.518038 8.804425 10.736527 13.278708 48 H 7.830848 7.208496 6.397980 8.050647 11.895038 41 42 43 44 45 41 H 0.000000 42 H 6.216477 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794836 4.163030 9.281443 0.000000 45 H 11.648705 9.217475 2.264307 10.098737 0.000000 46 H 8.457020 7.930516 4.785621 7.373386 4.294283 47 H 13.193130 11.100788 4.711443 11.255822 2.455788 48 H 10.499111 10.081561 6.340758 8.909072 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979693609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3209 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1622 967. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000232 -0.000001384 -0.000000898 2 9 0.000000176 -0.000001175 -0.000000244 3 9 -0.000000010 0.000000362 -0.000000125 4 8 -0.000000107 0.000000627 0.000000249 5 7 -0.000000158 -0.000000431 0.000001292 6 7 0.000000069 -0.000000103 -0.000000580 7 7 -0.000000145 0.000000133 0.000001610 8 7 -0.000000227 -0.000000672 0.000002364 9 7 -0.000000168 0.000001370 0.000000073 10 6 0.000000010 -0.000000022 0.000000028 11 6 0.000000106 -0.000000214 -0.000000771 12 6 0.000000043 -0.000000667 0.000000570 13 6 0.000000017 0.000000085 -0.000000033 14 6 0.000000082 0.000000472 -0.000001273 15 6 0.000000156 -0.000000386 -0.000000761 16 6 0.000000059 -0.000000474 -0.000000280 17 6 -0.000000095 0.000000758 0.000000120 18 6 0.000000113 -0.000000404 -0.000000689 19 6 0.000000008 -0.000000421 -0.000000274 20 6 -0.000000102 0.000000855 0.000000095 21 6 -0.000000094 -0.000000923 0.000001695 22 6 0.000000199 -0.000001148 -0.000000793 23 6 -0.000000004 0.000000263 -0.000000046 24 6 0.000000062 -0.000000052 -0.000000501 25 6 -0.000000151 -0.000000010 0.000002196 26 6 0.000000070 -0.000000385 -0.000000592 27 6 -0.000000055 0.000000652 -0.000000219 28 6 0.000000047 -0.000000017 -0.000000444 29 6 -0.000000107 0.000001036 -0.000000106 30 6 -0.000000054 0.000000694 -0.000000200 31 6 -0.000000092 0.000001103 -0.000000056 32 1 0.000000173 -0.000000666 -0.000000941 33 1 -0.000000004 -0.000000651 0.000000628 34 1 0.000000085 -0.000001158 0.000000378 35 1 0.000000006 0.000000899 -0.000001073 36 1 0.000000069 0.000000633 -0.000001299 37 1 0.000000161 0.000000299 -0.000001823 38 1 -0.000000149 0.000000660 0.000000774 39 1 -0.000000162 0.000001206 0.000000246 40 1 0.000000146 -0.000000874 -0.000000362 41 1 -0.000000168 0.000001390 0.000000186 42 1 0.000000006 -0.000001439 0.000001459 43 1 0.000000271 -0.000001576 -0.000000853 44 1 -0.000000337 0.000000470 0.000002640 45 1 0.000000186 -0.000000948 -0.000000762 46 1 -0.000000075 0.000000928 -0.000000181 47 1 0.000000091 -0.000000289 -0.000000505 48 1 -0.000000179 0.000001594 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002640 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000020 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -7.73D-12 DEPred=-2.46D-11 R= 3.14D-01 Trust test= 3.14D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-9.51957147D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.904819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721209 2.571828 2 9 0 -3.563311 -1.081523 1.750247 3 9 0 -7.003133 -1.086630 -1.416492 4 8 0 -0.861106 0.263045 -1.266400 5 7 0 -2.108818 2.032589 0.713297 6 7 0 1.543388 -1.030772 0.240098 7 7 0 -1.804702 2.730453 -0.400491 8 7 0 -3.488025 3.731844 0.714530 9 7 0 8.626467 0.976533 -1.667311 10 6 0 -1.548773 -0.219144 -0.143073 11 6 0 -0.888383 -1.573925 0.260458 12 6 0 -1.411892 0.799747 1.011163 13 6 0 -3.027569 -0.455746 -0.472384 14 6 0 -0.801909 -2.522839 -0.936005 15 6 0 0.473213 -1.397023 0.874664 16 6 0 -3.961895 -0.872448 0.475495 17 6 0 -3.506015 -0.265215 -1.770081 18 6 0 2.642924 -0.977227 1.065332 19 6 0 -5.298923 -1.091106 0.190646 20 6 0 -4.839344 -0.472331 -2.107402 21 6 0 -3.115152 2.640381 1.360375 22 6 0 2.394476 -1.319030 2.371418 23 6 0 -5.715832 -0.882096 -1.115308 24 6 0 3.936055 -0.568143 0.499407 25 6 0 -2.661489 3.737625 -0.355441 26 6 0 5.118847 -0.609018 1.251265 27 6 0 3.995126 -0.122768 -0.828474 28 6 0 6.325101 -0.212455 0.699463 29 6 0 5.197008 0.275419 -1.390875 30 6 0 6.371553 0.234010 -0.628618 31 6 0 7.614844 0.643425 -1.202040 32 1 0 -1.536533 -2.017181 1.023375 33 1 0 -0.351237 1.024867 1.150481 34 1 0 -1.821715 0.405569 1.941229 35 1 0 -0.139616 -2.106730 -1.696437 36 1 0 -1.790426 -2.680070 -1.375174 37 1 0 -0.406699 -3.491381 -0.618884 38 1 0 -1.041930 1.220520 -1.327611 39 1 0 -2.795728 0.047155 -2.527372 40 1 0 -5.987949 -1.412765 0.962310 41 1 0 -5.199558 -0.321571 -3.118711 42 1 0 -3.531581 2.262140 2.283756 43 1 0 3.077079 -1.351354 3.208474 44 1 0 -2.680806 4.500116 -1.121895 45 1 0 5.103972 -0.961099 2.277626 46 1 0 3.079682 -0.093650 -1.408924 47 1 0 7.235631 -0.248644 1.288015 48 1 0 5.233749 0.620470 -2.418775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608787 4.267309 6.290360 0.000000 5 N 5.067084 3.590057 6.182220 2.933816 0.000000 6 N 2.560281 5.325552 8.705770 3.118508 4.790273 7 N 5.927932 4.716941 6.528863 2.779978 1.349082 8 N 7.147234 4.924111 6.333634 4.780936 2.188533 9 N 9.349040 12.825989 15.767180 9.522807 11.046670 10 C 3.857067 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359229 2.388828 3.834250 12 C 3.665030 2.951953 6.380744 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905470 14 C 3.915711 4.113233 6.383474 2.806031 5.017981 15 C 1.748712 4.142429 7.825694 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453938 17 C 6.246779 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244785 9.960814 4.387878 5.635776 19 C 6.524281 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132122 4.656902 21 C 5.947505 3.769007 6.059537 4.199095 1.341949 22 C 1.711967 5.994788 10.134955 5.131812 5.853407 23 C 7.483953 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620279 11.117793 5.178968 6.584076 25 C 7.067894 5.335858 6.576407 4.017951 2.086813 26 C 4.704571 8.709312 12.421249 6.546677 7.714055 27 C 4.969550 8.043568 11.056061 4.891178 6.654379 28 C 6.078418 9.981990 13.523434 7.465406 8.727623 29 C 6.287439 9.404846 12.275963 6.059406 7.803223 30 C 6.763994 10.300056 13.462802 7.260783 8.772247 31 C 8.189154 11.689422 14.721560 8.484726 10.007393 32 H 2.771181 2.347686 6.058266 3.301317 4.101744 33 H 3.279862 3.887675 7.436093 2.584889 2.072613 34 H 3.390605 2.298058 6.352010 3.351413 2.058505 35 H 4.375488 4.965115 6.944555 2.514222 5.178662 36 H 4.786869 3.932777 5.450970 3.088266 5.164518 37 H 3.825557 4.624327 7.066254 3.836857 5.931793 38 H 5.200356 4.596735 6.392713 0.976322 2.441928 39 H 6.453545 4.490114 4.496863 2.319358 3.862089 40 H 6.927125 2.570882 2.606848 5.836095 5.194240 41 H 8.345637 5.192454 2.595331 4.753419 5.457016 42 H 5.849624 3.386106 6.079290 4.871491 2.131499 43 H 2.447901 6.803971 11.093740 6.175766 6.676116 44 H 8.004232 6.338983 7.069726 4.613563 3.127904 45 H 4.436945 8.684148 12.658762 7.045624 7.964524 46 H 4.894650 7.421968 10.131595 3.959464 5.995436 47 H 6.780631 10.840872 14.517540 8.505529 9.636030 48 H 7.110598 9.882600 12.395969 6.213130 8.106618 6 7 8 9 10 6 N 0.000000 7 N 5.076108 0.000000 8 N 6.944257 2.253803 0.000000 9 N 7.605097 10.653186 12.650131 0.000000 10 C 3.219786 2.971849 4.484025 10.358015 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560761 2.423776 3.604928 10.391060 1.545683 13 C 4.661752 3.413566 4.376836 11.802366 1.533382 14 C 3.018260 5.374890 7.004323 10.083386 2.548246 15 C 1.296953 4.883746 6.482463 8.864026 2.551787 16 C 5.512588 4.289723 4.634781 12.902605 2.575381 17 C 5.488476 3.707326 4.706388 12.196295 2.545598 18 C 1.375811 5.973014 7.738665 6.862020 4.427782 19 C 6.842755 5.211845 5.178286 14.200128 3.864622 20 C 6.823627 4.730795 5.240653 13.550681 3.840644 21 C 6.036090 2.196825 1.321908 12.239318 3.590373 22 C 2.313000 6.458706 7.928456 7.772944 4.804334 23 C 7.386169 5.372002 5.440577 14.472759 4.330026 24 C 2.450739 6.681830 8.582140 5.392649 5.533346 25 C 6.385394 1.323068 1.352047 11.694554 4.115733 26 C 3.739551 7.862309 9.654502 4.830679 6.823001 27 C 2.824418 6.477812 8.557829 4.833367 5.586939 28 C 4.872929 8.715750 10.576160 3.508789 7.918826 29 C 4.208937 7.485453 9.581722 3.511292 6.878021 30 C 5.066115 8.551925 10.547519 2.591305 7.948124 31 C 6.461059 9.681220 11.682691 1.162248 9.264843 32 H 3.327527 4.963802 6.079062 10.931088 2.143289 33 H 2.940077 2.725270 4.166199 9.409648 2.157530 34 H 4.034953 3.299853 3.917331 11.068518 2.192962 35 H 2.782149 5.277341 7.149374 9.292555 2.821639 36 H 4.055071 5.497633 6.954232 11.043901 2.762720 37 H 3.255040 6.380700 7.965396 10.132105 3.498323 38 H 3.769602 1.929059 4.057150 9.677440 1.932008 39 H 5.258208 3.564526 4.956423 11.492171 2.703830 40 H 7.575523 6.043429 5.725209 15.040107 4.727884 41 H 7.566497 5.313061 5.835516 13.962472 4.710959 42 H 6.385539 3.225927 2.150441 12.848418 3.997224 43 H 3.356522 7.315570 8.669443 7.745196 5.823511 44 H 7.091513 2.102306 2.148093 11.856118 4.950859 45 H 4.102943 8.278264 9.914101 5.632488 7.118238 46 H 2.440834 5.731466 7.891656 5.654987 4.800076 47 H 5.840504 9.667145 11.452946 3.488472 8.900261 48 H 4.838902 7.620059 9.775867 3.493138 7.203220 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897940 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834271 4.483827 17 C 3.561996 3.640716 1.396149 3.620047 4.910186 18 C 3.670694 4.427426 5.898389 4.273305 2.218158 19 C 4.437438 4.399725 2.449967 4.852045 5.820569 20 C 4.736071 4.805316 2.440510 4.677354 6.162065 21 C 4.891696 2.531991 3.598983 6.106004 5.423367 22 C 3.911302 4.563765 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183708 6.521458 24 C 4.933953 5.543785 7.032003 5.322550 3.580381 25 C 5.633453 3.472783 4.210944 6.556561 6.140368 26 C 6.164378 6.685269 8.328178 6.595620 4.727017 27 C 5.209634 5.785425 7.039596 5.365020 4.114398 28 C 7.353956 7.809147 9.428937 7.668565 5.973147 29 C 6.571069 7.051402 8.307941 6.635070 5.499451 30 C 7.534305 7.974394 9.425691 7.691115 6.301630 31 C 8.908446 9.295411 10.723877 8.996540 7.712264 32 H 1.094813 2.819711 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140379 2.573197 34 H 2.759438 1.090117 2.832221 4.230136 3.107024 35 H 2.161937 4.171018 3.544619 1.090888 2.736751 36 H 2.170837 4.236392 2.700586 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771432 3.741284 39 H 3.746714 3.873323 2.128294 3.621137 4.934114 40 H 5.150160 5.083099 3.426088 5.633017 6.461776 41 H 5.619022 5.714860 3.426162 5.380437 7.020254 42 H 5.078939 2.872484 3.903491 6.380751 5.604765 43 H 4.946233 5.441165 7.184536 5.796174 3.496981 44 H 6.482102 4.455649 5.010258 7.272324 6.979279 45 H 6.352388 6.867387 8.598831 6.902600 4.858216 46 H 4.552317 5.179693 6.189243 4.603407 3.702328 47 H 8.295290 8.715241 10.415141 8.644089 6.871676 48 H 7.033787 7.480719 8.555469 6.964780 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631932 6.808522 0.000000 19 C 1.384411 2.782277 7.990680 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720209 4.288941 6.806583 4.478963 4.968630 22 C 6.648113 7.285488 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903847 7.786318 1.469629 9.254925 9.154904 25 C 4.861510 4.328643 7.237763 5.529096 5.053330 26 C 9.117626 9.145216 2.510049 10.482712 10.510228 27 C 8.097934 7.561351 2.478921 9.399767 8.933404 28 C 10.310579 10.136679 3.778514 11.668284 11.514810 29 C 9.417348 8.728040 3.758380 10.702017 10.089643 30 C 10.451003 9.955828 4.270742 11.774002 11.330045 31 C 11.795461 11.172368 5.699779 13.103952 12.536802 32 H 2.737329 3.840787 4.307101 3.963159 4.805922 33 H 4.134279 4.488498 3.602864 5.466097 5.744432 34 H 2.891725 4.130453 4.755241 4.170797 5.125252 35 H 4.566242 3.837870 4.079911 5.586682 4.992755 36 H 3.377537 2.988431 5.339507 4.157661 3.834863 37 H 4.549275 4.619433 4.296249 5.509130 5.565851 38 H 4.019689 2.911168 4.912679 5.076485 4.230150 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152632 3.865596 8.642469 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644258 4.777214 7.078316 4.329996 5.335714 43 H 7.566088 8.324833 2.218450 8.906875 9.576063 44 H 5.749547 4.879497 7.945272 6.311819 5.509604 45 H 9.243673 9.539396 2.743479 10.610967 10.878277 46 H 7.330851 6.597823 2.663345 8.588047 7.958784 47 H 11.244284 11.168491 4.655468 12.610670 12.545275 48 H 9.755279 8.808445 4.626447 10.985251 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029949 8.838849 0.000000 24 C 7.794576 2.538646 9.791057 0.000000 25 C 2.086570 7.652992 5.590011 7.924518 0.000000 26 C 8.852640 3.030026 11.093489 1.402127 9.055851 27 C 7.936126 3.772589 9.744822 1.401826 7.709534 28 C 9.884020 4.412454 12.195322 2.423650 9.872930 29 C 9.069423 4.954927 10.977516 2.423792 8.649565 30 C 9.987206 5.218169 12.148557 2.801346 9.692563 31 C 11.211005 6.623676 13.417960 4.230403 10.765399 32 H 4.929350 4.213961 4.830002 5.685373 6.023657 33 H 3.208297 3.810969 6.127739 4.619789 3.868348 34 H 2.646650 4.575540 5.115139 6.014889 4.133099 35 H 6.382239 4.856906 5.738608 4.878532 6.504967 36 H 6.127424 5.779514 4.325396 6.384894 6.556326 37 H 6.989399 4.637628 5.936472 5.353074 7.577071 38 H 3.679609 5.651638 5.129466 5.596217 3.147046 39 H 4.684168 7.266555 3.374083 7.406544 4.284258 40 H 4.983915 8.500554 2.161516 9.970633 6.271229 41 H 5.760218 9.423682 2.143443 9.829089 5.527615 42 H 1.081255 6.924638 5.119649 8.182908 3.146343 43 H 7.595601 1.080581 9.809719 2.947932 8.457562 44 H 3.131922 8.474915 6.178967 8.491097 1.081304 45 H 9.020311 2.734645 11.339595 2.163449 9.450578 46 H 7.315730 4.032623 8.835662 2.144818 6.982087 47 H 10.746647 5.075064 13.187783 3.407519 10.795567 48 H 9.384357 5.896531 11.128794 3.407726 8.735490 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133302 8.072623 7.511670 8.386582 33 H 5.709778 4.911639 6.804989 6.148430 6.999039 34 H 7.048180 6.464212 8.264052 7.770607 8.588550 35 H 6.211564 4.667500 7.149907 5.852141 7.001044 36 H 7.676294 6.349117 8.732412 7.586791 8.698684 37 H 6.506699 5.546850 7.603060 6.796049 7.734554 38 H 6.924810 5.236936 7.774033 6.310433 7.511426 39 H 8.794838 7.002202 9.678295 8.076358 9.363719 40 H 11.139588 10.224128 12.374208 11.553818 12.569813 41 H 11.209317 9.477707 12.141175 10.556060 11.849044 42 H 9.172758 8.486759 10.285319 9.676685 10.519852 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621316 8.125590 10.326278 8.943174 10.019390 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314945 3.267283 0.000000 34 H 9.949139 2.606435 1.780764 0.000000 35 H 8.242538 3.058884 4.237526 4.730087 0.000000 36 H 9.976708 2.501384 4.709220 4.529975 1.776824 37 H 9.043331 2.479275 4.850796 4.872645 1.774743 38 H 8.676897 4.031684 2.579976 3.457966 3.467102 39 H 10.511520 4.295912 4.523058 4.587544 3.519177 40 H 13.926533 4.492678 6.144101 4.649960 6.461697 41 H 12.992834 5.783573 6.598871 6.127116 5.550916 42 H 11.790411 4.886856 3.595795 2.547120 6.814278 43 H 6.634990 5.148146 4.651357 5.356386 5.914041 44 H 10.994585 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839939 5.913868 7.067255 6.678388 46 H 4.599323 5.561069 4.424120 5.957889 3.807760 47 H 2.672071 8.952576 7.694239 9.104406 8.170294 48 H 2.674057 8.040044 6.640421 8.296710 6.068974 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972041 4.807060 0.000000 39 H 3.126651 4.676647 2.427349 0.000000 40 H 4.968812 6.162076 6.053184 4.949699 0.000000 41 H 4.497179 6.266445 4.782463 2.502806 4.297324 42 H 6.390996 7.161928 4.508359 5.347391 4.613555 43 H 6.816739 5.600455 6.645062 8.327403 9.339367 44 H 7.239613 8.323978 3.672054 4.670913 7.088248 45 H 7.989402 6.720089 7.451799 9.301068 11.178765 46 H 5.514405 4.931895 4.326817 5.982575 9.464922 47 H 9.719780 8.518029 8.804429 10.736520 13.278718 48 H 7.830817 7.208438 6.398035 8.050652 11.895053 41 42 43 44 45 41 H 0.000000 42 H 6.216459 0.000000 43 H 10.468832 7.588598 0.000000 44 H 5.794830 4.163030 9.281435 0.000000 45 H 11.648699 9.217488 2.264304 10.098732 0.000000 46 H 8.457017 7.930601 4.785624 7.373486 4.294283 47 H 13.193123 11.100828 4.711443 11.255848 2.455788 48 H 10.499107 10.081661 6.340761 8.909193 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757882 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6973828914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1634 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2825 2508. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000001376 -0.000001093 2 9 0.000000142 -0.000001129 -0.000000471 3 9 0.000000016 0.000000367 -0.000000075 4 8 -0.000000146 0.000000619 0.000000141 5 7 0.000000034 -0.000000771 0.000001174 6 7 0.000000119 0.000000028 -0.000000645 7 7 -0.000000221 0.000000178 0.000001658 8 7 -0.000000079 -0.000000317 0.000002090 9 7 -0.000000040 0.000001454 0.000000017 10 6 0.000000134 -0.000000048 0.000000105 11 6 0.000000080 -0.000000079 -0.000000652 12 6 -0.000000056 -0.000000525 0.000000560 13 6 0.000000017 0.000000119 -0.000000157 14 6 0.000000156 0.000000367 -0.000001337 15 6 0.000000096 -0.000000594 -0.000000581 16 6 -0.000000036 -0.000000611 0.000000200 17 6 -0.000000156 0.000000749 0.000000025 18 6 -0.000000045 -0.000000515 -0.000000665 19 6 0.000000204 -0.000000390 -0.000000119 20 6 -0.000000175 0.000000836 0.000000141 21 6 0.000000034 -0.000000986 0.000001739 22 6 0.000000326 -0.000001151 -0.000000728 23 6 -0.000000053 0.000000334 -0.000000380 24 6 0.000000103 -0.000000046 -0.000000466 25 6 -0.000000438 -0.000000007 0.000002326 26 6 0.000000289 -0.000000414 -0.000000552 27 6 -0.000000016 0.000000763 -0.000000412 28 6 0.000000073 0.000000014 -0.000000570 29 6 0.000000133 0.000001058 0.000000025 30 6 0.000000115 0.000000781 -0.000000335 31 6 -0.000000675 0.000000884 0.000000222 32 1 0.000000159 -0.000000631 -0.000000978 33 1 -0.000000023 -0.000000639 0.000000651 34 1 0.000000071 -0.000001227 0.000000372 35 1 0.000000017 0.000000923 -0.000001078 36 1 0.000000050 0.000000651 -0.000001290 37 1 0.000000136 0.000000335 -0.000001797 38 1 -0.000000119 0.000000646 0.000000813 39 1 -0.000000117 0.000001190 0.000000263 40 1 0.000000097 -0.000000878 -0.000000361 41 1 -0.000000167 0.000001383 0.000000201 42 1 -0.000000049 -0.000001460 0.000001574 43 1 0.000000277 -0.000001546 -0.000000863 44 1 -0.000000298 0.000000395 0.000002664 45 1 0.000000155 -0.000000976 -0.000000789 46 1 -0.000000097 0.000000939 -0.000000160 47 1 0.000000018 -0.000000308 -0.000000537 48 1 -0.000000230 0.000001614 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000069 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 2.55D-11 DEPred=-6.90D-12 R=-3.69D+00 Trust test=-3.69D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-8.78934704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24789 0.75211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 -0.00000 0.00000 0.01396 D103 0.00488 0.00000 0.00000 -0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00275 D107 -0.00401 -0.00000 -0.00000 0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 -0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 -0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 -0.00000 0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 -0.00000 0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.724086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721241 2.571822 2 9 0 -3.563306 -1.081513 1.750254 3 9 0 -7.003143 -1.086616 -1.416467 4 8 0 -0.861108 0.263022 -1.266414 5 7 0 -2.108798 2.032588 0.713278 6 7 0 1.543382 -1.030779 0.240098 7 7 0 -1.804684 2.730440 -0.400517 8 7 0 -3.487983 3.731859 0.714512 9 7 0 8.626450 0.976588 -1.667290 10 6 0 -1.548772 -0.219156 -0.143081 11 6 0 -0.888387 -1.573937 0.260457 12 6 0 -1.411880 0.799742 1.011149 13 6 0 -3.027571 -0.455752 -0.472383 14 6 0 -0.801917 -2.522857 -0.936002 15 6 0 0.473209 -1.397039 0.874662 16 6 0 -3.961895 -0.872442 0.475503 17 6 0 -3.506022 -0.265224 -1.770079 18 6 0 2.642919 -0.977239 1.065331 19 6 0 -5.298925 -1.091094 0.190661 20 6 0 -4.839354 -0.472334 -2.107392 21 6 0 -3.115118 2.640396 1.360361 22 6 0 2.394473 -1.319056 2.371414 23 6 0 -5.715840 -0.882089 -1.115291 24 6 0 3.936048 -0.568144 0.499410 25 6 0 -2.661458 3.737622 -0.355467 26 6 0 5.118843 -0.609038 1.251262 27 6 0 3.995113 -0.122735 -0.828460 28 6 0 6.325095 -0.212461 0.699464 29 6 0 5.196992 0.275466 -1.390856 30 6 0 6.371540 0.234038 -0.628605 31 6 0 7.614829 0.643468 -1.202022 32 1 0 -1.536539 -2.017188 1.023375 33 1 0 -0.351223 1.024854 1.150462 34 1 0 -1.821704 0.405571 1.941218 35 1 0 -0.139621 -2.106755 -1.696435 36 1 0 -1.790435 -2.680083 -1.375173 37 1 0 -0.406714 -3.491400 -0.618877 38 1 0 -1.041926 1.220499 -1.327629 39 1 0 -2.795737 0.047137 -2.527375 40 1 0 -5.987950 -1.412744 0.962330 41 1 0 -5.199573 -0.321578 -3.118700 42 1 0 -3.531542 2.262167 2.283749 43 1 0 3.077078 -1.351384 3.208470 44 1 0 -2.680773 4.500108 -1.121927 45 1 0 5.103973 -0.961147 2.277614 46 1 0 3.079666 -0.093602 -1.408905 47 1 0 7.235628 -0.248666 1.288011 48 1 0 5.233729 0.620544 -2.418747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608798 4.267310 6.290360 0.000000 5 N 5.067099 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790254 7 N 5.927948 4.716943 6.528863 2.779975 1.349082 8 N 7.147248 4.924123 6.333650 4.780938 2.188533 9 N 9.349039 12.825971 15.767178 9.522796 11.046619 10 C 3.857075 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665044 2.951953 6.380743 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905472 14 C 3.915704 4.113236 6.383482 2.806028 5.017981 15 C 1.748712 4.142424 7.825694 3.020002 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244775 9.960813 4.387880 5.635762 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947518 3.769018 6.059549 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131820 5.853408 23 C 7.483952 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620267 11.117792 5.178965 6.584049 25 C 7.067910 5.335865 6.576414 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546679 7.714040 27 C 4.969550 8.043551 11.056060 4.891165 6.654329 28 C 6.078417 9.981977 13.523433 7.465405 8.727599 29 C 6.287439 9.404828 12.275962 6.059392 7.803168 30 C 6.763993 10.300040 13.462801 7.260775 8.772205 31 C 8.189153 11.689405 14.721559 8.484716 10.007345 32 H 2.771179 2.347685 6.058263 3.301317 4.101746 33 H 3.279879 3.887674 7.436092 2.584891 2.072613 34 H 3.390618 2.298056 6.352007 3.351413 2.058505 35 H 4.375481 4.965119 6.944567 2.514220 5.178661 36 H 4.786864 3.932784 5.450979 3.088259 5.164518 37 H 3.825544 4.624328 7.066259 3.836856 5.931793 38 H 5.200369 4.596736 6.392714 0.976322 2.441927 39 H 6.453550 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849635 3.386122 6.079306 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175776 6.676118 44 H 8.004247 6.338989 7.069733 4.613562 3.127905 45 H 4.436945 8.684142 12.658761 7.045631 7.964525 46 H 4.894650 7.421949 10.131593 3.959443 5.995374 47 H 6.780631 10.840861 14.517540 8.505531 9.636012 48 H 7.110597 9.882580 12.395967 6.213110 8.106550 6 7 8 9 10 6 N 0.000000 7 N 5.076091 0.000000 8 N 6.944237 2.253803 0.000000 9 N 7.605097 10.653134 12.650059 0.000000 10 C 3.219779 2.971848 4.484030 10.358000 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560745 2.423776 3.604928 10.391024 1.545683 13 C 4.661748 3.413566 4.376846 11.802356 1.533383 14 C 3.018267 5.374887 7.004328 10.083402 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551787 16 C 5.512582 4.289724 4.634794 12.902593 2.575382 17 C 5.488476 3.707324 4.706399 12.196292 2.545599 18 C 1.375811 5.973003 7.738646 6.862019 4.427779 19 C 6.842752 5.211846 5.178301 14.200118 3.864622 20 C 6.823628 4.730793 5.240667 13.550681 3.840644 21 C 6.036070 2.196824 1.321908 12.239254 3.590378 22 C 2.313000 6.458710 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440592 14.472755 4.330026 24 C 2.450739 6.681805 8.582105 5.392648 5.533339 25 C 6.385376 1.323068 1.352047 11.694488 4.115734 26 C 3.739551 7.862297 9.654479 4.830679 6.822998 27 C 2.824419 6.477760 8.557767 4.833366 5.586923 28 C 4.872929 8.715729 10.576124 3.508789 7.918820 29 C 4.208938 7.485395 9.581651 3.511291 6.878004 30 C 5.066115 8.551882 10.547461 2.591305 7.948111 31 C 6.461059 9.681171 11.682624 1.162248 9.264829 32 H 3.327528 4.963802 6.079068 10.931090 2.143289 33 H 2.940055 2.725272 4.166196 9.409605 2.157530 34 H 4.034937 3.299853 3.917332 11.068483 2.192961 35 H 2.782155 5.277337 7.149378 9.292570 2.821639 36 H 4.055076 5.497628 6.954240 11.043915 2.762719 37 H 3.255053 6.380697 7.965402 10.132134 3.498323 38 H 3.769594 1.929056 4.057151 9.677414 1.932008 39 H 5.258209 3.564523 4.956431 11.492171 2.703829 40 H 7.575519 6.043430 5.725224 15.040096 4.727884 41 H 7.566500 5.313059 5.835529 13.962475 4.710960 42 H 6.385520 3.225927 2.150441 12.848354 3.997230 43 H 3.356522 7.315577 8.669441 7.745193 5.823514 44 H 7.091495 2.102306 2.148093 11.856049 4.950860 45 H 4.102941 8.278269 9.914096 5.632488 7.118239 46 H 2.440836 5.731399 7.891583 5.654987 4.800054 47 H 5.840504 9.667131 11.452917 3.488472 8.900257 48 H 4.838903 7.619985 9.775779 3.493138 7.203199 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483824 17 C 3.561996 3.640716 1.396149 3.620051 4.910188 18 C 3.670694 4.427414 5.898387 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852051 5.820567 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598993 6.106010 5.423364 22 C 3.911302 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543764 7.031998 5.322558 3.580381 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164377 6.685257 8.328176 6.595622 4.727017 27 C 5.209635 5.785386 7.039586 5.365039 4.114399 28 C 7.353956 7.809128 9.428932 7.668571 5.973147 29 C 6.571071 7.051361 8.307931 6.635090 5.499452 30 C 7.534305 7.974362 9.425683 7.691128 6.301630 31 C 8.908446 9.295376 10.723867 8.996554 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078945 2.872485 3.903503 6.380761 5.604762 43 H 4.946233 5.441168 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867387 8.598832 6.902594 4.858214 46 H 4.552319 5.179644 6.189230 4.603434 3.702329 47 H 8.295290 8.715228 10.415139 8.644091 6.871675 48 H 7.033789 7.480670 8.555456 6.964806 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720221 4.288950 6.806564 4.478976 4.968641 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903839 7.786318 1.469629 9.254919 9.154905 25 C 4.861517 4.328648 7.237748 5.529103 5.053336 26 C 9.117620 9.145218 2.510049 10.482707 10.510231 27 C 8.097923 7.561347 2.478921 9.399759 8.933403 28 C 10.310572 10.136680 3.778514 11.668278 11.514812 29 C 9.417336 8.728036 3.758380 10.702008 10.089642 30 C 10.450993 9.955826 4.270742 11.773994 11.330046 31 C 11.795449 11.172365 5.699779 13.103943 12.536801 32 H 2.737326 3.840784 4.307101 3.963156 4.805919 33 H 4.134278 4.488498 3.602848 5.466096 5.744433 34 H 2.891722 4.130450 4.755229 4.170794 5.125249 35 H 4.566249 3.837879 4.079912 5.586692 4.992766 36 H 3.377544 2.988433 5.339509 4.157671 3.834868 37 H 4.549277 4.619436 4.296257 5.509134 5.565855 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644274 4.777226 7.078296 4.330014 5.335728 43 H 7.566084 8.324836 2.218450 8.906871 9.576065 44 H 5.749553 4.879501 7.945258 6.311826 5.509609 45 H 9.243670 9.539399 2.743479 10.610963 10.878280 46 H 7.330837 6.597817 2.663345 8.588038 7.958782 47 H 11.244278 11.168493 4.655468 12.610665 12.545277 48 H 9.755265 8.808439 4.626447 10.985241 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029961 8.838848 0.000000 24 C 7.794543 2.538645 9.791055 0.000000 25 C 2.086570 7.652994 5.590018 7.924489 0.000000 26 C 8.852618 3.030026 11.093488 1.402127 9.055834 27 C 7.936070 3.772588 9.744818 1.401826 7.709475 28 C 9.883987 4.412454 12.195320 2.423649 9.872901 29 C 9.069359 4.954926 10.977512 2.423791 8.649497 30 C 9.987154 5.218168 12.148554 2.801346 9.692511 31 C 11.210945 6.623674 13.417957 4.230402 10.765339 32 H 4.929357 4.213960 4.829999 5.685374 6.023660 33 H 3.208293 3.810970 6.127738 4.619763 3.868348 34 H 2.646651 4.575539 5.115135 6.014868 4.133100 35 H 6.382243 4.856903 5.738619 4.878538 6.504967 36 H 6.127433 5.779513 4.325405 6.384900 6.556327 37 H 6.989404 4.637626 5.936476 5.353090 7.577072 38 H 3.679610 5.651645 5.129467 5.596207 3.147046 39 H 4.684174 7.266561 3.374083 7.406546 4.284261 40 H 4.983929 8.500548 2.161516 9.970626 6.271237 41 H 5.760228 9.423685 2.143443 9.829093 5.527620 42 H 1.081255 6.924631 5.119666 8.182874 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457566 44 H 3.131922 8.474917 6.178973 8.491067 1.081304 45 H 9.020306 2.734645 11.339594 2.163448 9.450580 46 H 7.315664 4.032622 8.835657 2.144818 6.982014 47 H 10.746621 5.075064 13.187782 3.407519 10.795546 48 H 9.384280 5.896530 11.128789 3.407726 8.735404 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511672 8.386584 33 H 5.709763 4.911591 6.804967 6.148380 6.999002 34 H 7.048168 6.464177 8.264033 7.770569 8.588520 35 H 6.211563 4.667520 7.149911 5.852162 7.001057 36 H 7.676295 6.349133 8.732416 7.586808 8.698696 37 H 6.506705 5.546883 7.603072 6.796084 7.734579 38 H 6.924807 5.236908 7.774025 6.310403 7.511406 39 H 8.794842 7.002201 9.678298 8.076357 9.363719 40 H 11.139582 10.224119 12.374201 11.553808 12.569804 41 H 11.209322 9.477709 12.141179 10.556063 11.849048 42 H 9.172733 8.486704 10.285283 9.676623 10.519799 43 H 2.924132 4.318468 4.259327 5.319256 5.300018 44 H 9.621300 8.125530 10.326249 8.943104 10.019336 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314904 3.267284 0.000000 34 H 9.949106 2.606437 1.780764 0.000000 35 H 8.242552 3.058884 4.237520 4.730086 0.000000 36 H 9.976721 2.501384 4.709217 4.529977 1.776824 37 H 9.043359 2.479274 4.850793 4.872645 1.774743 38 H 8.676874 4.031684 2.579977 3.457966 3.467101 39 H 10.511520 4.295909 4.523059 4.587542 3.519185 40 H 13.926523 4.492676 6.144101 4.649957 6.461706 41 H 12.992838 5.783570 6.598872 6.127113 5.550928 42 H 11.790351 4.886866 3.595791 2.547121 6.814285 43 H 6.634988 5.148145 4.651360 5.356387 5.914037 44 H 10.994521 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913868 7.067254 6.678380 46 H 4.599323 5.561072 4.424060 5.957846 3.807790 47 H 2.672071 8.952576 7.694224 9.104393 8.170294 48 H 2.674057 8.040047 6.640363 8.296665 6.069001 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126649 4.676649 2.427349 0.000000 40 H 4.968823 6.162080 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391010 7.161936 4.508361 5.347400 4.613574 43 H 6.816737 5.600452 6.645071 8.327408 9.339360 44 H 7.239612 8.323978 3.672053 4.670915 7.088256 45 H 7.989396 6.720082 7.451807 9.301074 11.178760 46 H 5.514427 4.931939 4.326775 5.982570 9.464912 47 H 9.719781 8.518036 8.804425 10.736524 13.278711 48 H 7.830840 7.208482 6.397994 8.050647 11.895042 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468835 7.588591 0.000000 44 H 5.794834 4.163030 9.281440 0.000000 45 H 11.648703 9.217479 2.264306 10.098735 0.000000 46 H 8.457019 7.930538 4.785621 7.373411 4.294283 47 H 13.193128 11.100799 4.711443 11.255827 2.455788 48 H 10.499110 10.081586 6.340758 8.909102 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978220508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2298 1764. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2419 770. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000253 -0.000001351 -0.000000936 2 9 0.000000153 -0.000001159 -0.000000346 3 9 -0.000000058 0.000000353 -0.000000135 4 8 -0.000000095 0.000000631 0.000000243 5 7 -0.000000165 -0.000000524 0.000001392 6 7 0.000000108 -0.000000038 -0.000000627 7 7 -0.000000129 0.000000072 0.000001629 8 7 -0.000000173 -0.000000656 0.000002319 9 7 -0.000000150 0.000001392 0.000000068 10 6 -0.000000039 -0.000000037 0.000000030 11 6 0.000000069 -0.000000194 -0.000000754 12 6 0.000000006 -0.000000629 0.000000556 13 6 -0.000000061 0.000000064 -0.000000014 14 6 0.000000080 0.000000441 -0.000001277 15 6 0.000000110 -0.000000474 -0.000000694 16 6 0.000000071 -0.000000480 -0.000000252 17 6 -0.000000036 0.000000751 0.000000196 18 6 0.000000086 -0.000000445 -0.000000636 19 6 0.000000135 -0.000000411 -0.000000189 20 6 -0.000000112 0.000000861 0.000000063 21 6 -0.000000023 -0.000000936 0.000001624 22 6 0.000000211 -0.000001159 -0.000000783 23 6 -0.000000010 0.000000266 -0.000000066 24 6 0.000000066 -0.000000049 -0.000000491 25 6 -0.000000294 0.000000119 0.000002225 26 6 0.000000122 -0.000000393 -0.000000564 27 6 -0.000000050 0.000000675 -0.000000269 28 6 0.000000048 -0.000000025 -0.000000431 29 6 -0.000000095 0.000001037 -0.000000103 30 6 -0.000000040 0.000000702 -0.000000215 31 6 -0.000000133 0.000001075 -0.000000038 32 1 0.000000187 -0.000000648 -0.000000962 33 1 0.000000015 -0.000000645 0.000000635 34 1 0.000000096 -0.000001164 0.000000364 35 1 0.000000019 0.000000908 -0.000001086 36 1 0.000000078 0.000000639 -0.000001293 37 1 0.000000158 0.000000307 -0.000001819 38 1 -0.000000145 0.000000658 0.000000773 39 1 -0.000000159 0.000001207 0.000000236 40 1 0.000000129 -0.000000875 -0.000000372 41 1 -0.000000179 0.000001391 0.000000167 42 1 0.000000018 -0.000001433 0.000001440 43 1 0.000000258 -0.000001570 -0.000000870 44 1 -0.000000321 0.000000452 0.000002644 45 1 0.000000180 -0.000000944 -0.000000772 46 1 -0.000000084 0.000000926 -0.000000181 47 1 0.000000082 -0.000000286 -0.000000508 48 1 -0.000000185 0.000001596 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000017 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= 9.09D-13 DEPred=-2.72D-11 R=-3.34D-02 Trust test=-3.34D-02 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.61660676D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 -0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 -0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 0.00000 0.00000 -0.00000 -0.00000 3.12605 D3 -0.00457 -0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 0.00000 0.00000 -0.00000 -0.00000 3.10187 D9 0.00170 -0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000022 0.000004 NO Predicted change in Energy=-3.001364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721218 2.571825 2 9 0 -3.563309 -1.081522 1.750248 3 9 0 -7.003136 -1.086625 -1.416485 4 8 0 -0.861108 0.263039 -1.266404 5 7 0 -2.108813 2.032589 0.713293 6 7 0 1.543386 -1.030774 0.240097 7 7 0 -1.804698 2.730449 -0.400496 8 7 0 -3.488013 3.731848 0.714529 9 7 0 8.626463 0.976546 -1.667305 10 6 0 -1.548773 -0.219147 -0.143076 11 6 0 -0.888384 -1.573928 0.260456 12 6 0 -1.411889 0.799745 1.011159 13 6 0 -3.027570 -0.455748 -0.472384 14 6 0 -0.801911 -2.522843 -0.936006 15 6 0 0.473212 -1.397028 0.874662 16 6 0 -3.961895 -0.872447 0.475497 17 6 0 -3.506017 -0.265216 -1.770081 18 6 0 2.642922 -0.977230 1.065331 19 6 0 -5.298923 -1.091103 0.190650 20 6 0 -4.839348 -0.472330 -2.107399 21 6 0 -3.115142 2.640385 1.360373 22 6 0 2.394475 -1.319037 2.371416 23 6 0 -5.715834 -0.882094 -1.115303 24 6 0 3.936053 -0.568144 0.499407 25 6 0 -2.661481 3.737624 -0.355445 26 6 0 5.118845 -0.609016 1.251267 27 6 0 3.995124 -0.122766 -0.828473 28 6 0 6.325098 -0.212450 0.699466 29 6 0 5.197006 0.275423 -1.390873 30 6 0 6.371550 0.234017 -0.628614 31 6 0 7.614841 0.643435 -1.202035 32 1 0 -1.536535 -2.017184 1.023373 33 1 0 -0.351234 1.024863 1.150476 34 1 0 -1.821712 0.405568 1.941226 35 1 0 -0.139617 -2.106735 -1.696439 36 1 0 -1.790428 -2.680072 -1.375177 37 1 0 -0.406703 -3.491386 -0.618885 38 1 0 -1.041929 1.220515 -1.327615 39 1 0 -2.795732 0.047153 -2.527373 40 1 0 -5.987949 -1.412761 0.962315 41 1 0 -5.199563 -0.321570 -3.118707 42 1 0 -3.531569 2.262146 2.283757 43 1 0 3.077078 -1.351362 3.208473 44 1 0 -2.680797 4.500115 -1.121901 45 1 0 5.103970 -0.961097 2.277628 46 1 0 3.079681 -0.093651 -1.408924 47 1 0 7.235628 -0.248637 1.288019 48 1 0 5.233747 0.620475 -2.418772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675536 0.000000 4 O 4.608789 4.267309 6.290361 0.000000 5 N 5.067087 3.590058 6.182220 2.933816 0.000000 6 N 2.560281 5.325549 8.705770 3.118508 4.790268 7 N 5.927935 4.716942 6.528863 2.779977 1.349082 8 N 7.147236 4.924116 6.333640 4.780937 2.188533 9 N 9.349040 12.825984 15.767180 9.522805 11.046657 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665032 2.951953 6.380744 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915710 4.113233 6.383477 2.806030 5.017981 15 C 1.748712 4.142427 7.825694 3.019999 4.295947 16 C 5.219831 1.351878 3.588121 3.733421 3.453939 17 C 6.246780 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244781 9.960814 4.387879 5.635772 19 C 6.524279 2.333409 2.342486 4.863221 4.495265 20 C 7.390009 4.108629 2.353020 4.132122 4.656903 21 C 5.947507 3.769011 6.059541 4.199096 1.341949 22 C 1.711967 5.994785 10.134954 5.131814 5.853406 23 C 7.483952 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620275 11.117793 5.178968 6.584069 25 C 7.067897 5.335861 6.576410 4.017951 2.086813 26 C 4.704571 8.709307 12.421249 6.546677 7.714047 27 C 4.969551 8.043564 11.056062 4.891177 6.654370 28 C 6.078418 9.981985 13.523434 7.465406 8.727614 29 C 6.287439 9.404842 12.275964 6.059405 7.803213 30 C 6.763994 10.300051 13.462803 7.260782 8.772236 31 C 8.189154 11.689418 14.721561 8.484724 10.007381 32 H 2.771181 2.347685 6.058265 3.301317 4.101744 33 H 3.279865 3.887674 7.436093 2.584890 2.072613 34 H 3.390607 2.298057 6.352009 3.351413 2.058505 35 H 4.375487 4.965116 6.944559 2.514221 5.178662 36 H 4.786868 3.932779 5.450973 3.088264 5.164518 37 H 3.825554 4.624327 7.066256 3.836857 5.931793 38 H 5.200359 4.596735 6.392713 0.976322 2.441928 39 H 6.453546 4.490114 4.496863 2.319358 3.862089 40 H 6.927123 2.570883 2.606848 5.836095 5.194241 41 H 8.345637 5.192454 2.595331 4.753419 5.457016 42 H 5.849625 3.386112 6.079296 4.871492 2.131499 43 H 2.447901 6.803967 11.093738 6.175769 6.676115 44 H 8.004234 6.338985 7.069728 4.613563 3.127905 45 H 4.436945 8.684144 12.658761 7.045624 7.964517 46 H 4.894651 7.421965 10.131597 3.959464 5.995428 47 H 6.780631 10.840867 14.517540 8.505528 9.636019 48 H 7.110598 9.882597 12.395971 6.213128 8.106607 6 7 8 9 10 6 N 0.000000 7 N 5.076104 0.000000 8 N 6.944252 2.253803 0.000000 9 N 7.605097 10.653174 12.650113 0.000000 10 C 3.219784 2.971848 4.484027 10.358012 0.000000 11 C 2.491774 4.450186 5.925834 10.037604 1.560251 12 C 3.560757 2.423776 3.604928 10.391051 1.545683 13 C 4.661751 3.413566 4.376840 11.802364 1.533382 14 C 3.018262 5.374889 7.004325 10.083390 2.548246 15 C 1.296953 4.883746 6.482462 8.864026 2.551787 16 C 5.512586 4.289724 4.634785 12.902602 2.575381 17 C 5.488476 3.707325 4.706392 12.196296 2.545598 18 C 1.375811 5.973011 7.738659 6.862019 4.427781 19 C 6.842754 5.211845 5.178292 14.200126 3.864622 20 C 6.823628 4.730794 5.240658 13.550682 3.840644 21 C 6.036084 2.196824 1.321908 12.239301 3.590375 22 C 2.313000 6.458706 7.928453 7.772944 4.804335 23 C 7.386170 5.372002 5.440582 14.472759 4.330026 24 C 2.450739 6.681823 8.582130 5.392649 5.533345 25 C 6.385390 1.323068 1.352047 11.694538 4.115733 26 C 3.739552 7.862302 9.654490 4.830679 6.822999 27 C 2.824418 6.477804 8.557818 4.833366 5.586936 28 C 4.872929 8.715742 10.576145 3.508789 7.918824 29 C 4.208937 7.485443 9.581708 3.511291 6.878018 30 C 5.066115 8.551915 10.547504 2.591305 7.948121 31 C 6.461059 9.681208 11.682673 1.162248 9.264840 32 H 3.327527 4.963802 6.079064 10.931088 2.143289 33 H 2.940071 2.725270 4.166198 9.409637 2.157530 34 H 4.034948 3.299853 3.917331 11.068509 2.192961 35 H 2.782150 5.277340 7.149376 9.292558 2.821639 36 H 4.055072 5.497631 6.954235 11.043904 2.762720 37 H 3.255043 6.380699 7.965398 10.132112 3.498323 38 H 3.769600 1.929058 4.057150 9.677434 1.932008 39 H 5.258209 3.564524 4.956426 11.492173 2.703829 40 H 7.575522 6.043429 5.725215 15.040105 4.727884 41 H 7.566499 5.313060 5.835521 13.962474 4.710959 42 H 6.385534 3.225927 2.150441 12.848401 3.997226 43 H 3.356522 7.315571 8.669441 7.745195 5.823512 44 H 7.091509 2.102306 2.148093 11.856102 4.950859 45 H 4.102943 8.278258 9.914090 5.632488 7.118236 46 H 2.440834 5.731459 7.891647 5.654987 4.800074 47 H 5.840504 9.667136 11.452930 3.488472 8.900259 48 H 4.838902 7.620048 9.775853 3.493138 7.203218 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072684 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834273 4.483826 17 C 3.561996 3.640716 1.396149 3.620049 4.910187 18 C 3.670694 4.427422 5.898388 4.273306 2.218158 19 C 4.437437 4.399725 2.449967 4.852046 5.820568 20 C 4.736072 4.805315 2.440510 4.677356 6.162065 21 C 4.891697 2.531991 3.598986 6.106007 5.423366 22 C 3.911302 4.563764 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183710 6.521458 24 C 4.933953 5.543780 7.032002 5.322552 3.580382 25 C 5.633454 3.472783 4.210946 6.556562 6.140368 26 C 6.164378 6.685263 8.328177 6.595623 4.727018 27 C 5.209634 5.785418 7.039595 5.365023 4.114398 28 C 7.353956 7.809139 9.428935 7.668568 5.973147 29 C 6.571070 7.051394 8.307940 6.635073 5.499452 30 C 7.534305 7.974386 9.425690 7.691118 6.301630 31 C 8.908446 9.295402 10.723875 8.996543 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573196 34 H 2.759437 1.090117 2.832220 4.230136 3.107022 35 H 2.161937 4.171018 3.544622 1.090888 2.736750 36 H 2.170837 4.236392 2.700588 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771431 3.741285 39 H 3.746715 3.873322 2.128294 3.621139 4.934115 40 H 5.150160 5.083099 3.426088 5.633019 6.461775 41 H 5.619022 5.714860 3.426162 5.380440 7.020255 42 H 5.078941 2.872484 3.903495 6.380755 5.604764 43 H 4.946233 5.441165 7.184536 5.796173 3.496981 44 H 6.482103 4.455649 5.010259 7.272324 6.979278 45 H 6.352389 6.867381 8.598830 6.902602 4.858216 46 H 4.552317 5.179687 6.189243 4.603409 3.702328 47 H 8.295291 8.715234 10.415140 8.644092 6.871676 48 H 7.033787 7.480711 8.555468 6.964783 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631930 6.808523 0.000000 19 C 1.384411 2.782277 7.990678 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720213 4.288944 6.806577 4.478968 4.968634 22 C 6.648112 7.285488 1.372740 7.999754 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903845 7.786318 1.469629 9.254923 9.154905 25 C 4.861512 4.328645 7.237759 5.529099 5.053332 26 C 9.117623 9.145217 2.510049 10.482710 10.510229 27 C 8.097933 7.561352 2.478921 9.399766 8.933406 28 C 10.310576 10.136680 3.778514 11.668282 11.514811 29 C 9.417346 8.728041 3.758380 10.702016 10.089645 30 C 10.451001 9.955828 4.270742 11.774000 11.330047 31 C 11.795458 11.172368 5.699779 13.103950 12.536803 32 H 2.737328 3.840786 4.307101 3.963158 4.805921 33 H 4.134279 4.488498 3.602859 5.466097 5.744432 34 H 2.891724 4.130452 4.755237 4.170796 5.125251 35 H 4.566244 3.837873 4.079911 5.586685 4.992759 36 H 3.377539 2.988432 5.339508 4.157664 3.834865 37 H 4.549275 4.619435 4.296251 5.509131 5.565853 38 H 4.019690 2.911169 4.912678 5.076486 4.230151 39 H 3.350049 1.084237 6.598169 3.866425 2.150025 40 H 2.152632 3.865596 8.642467 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644264 4.777218 7.078309 4.330003 5.335719 43 H 7.566086 8.324834 2.218450 8.906873 9.576063 44 H 5.749549 4.879498 7.945268 6.311822 5.509605 45 H 9.243670 9.539396 2.743479 10.610964 10.878277 46 H 7.330850 6.597825 2.663345 8.588047 7.958786 47 H 11.244281 11.168491 4.655468 12.610668 12.545276 48 H 9.755278 8.808447 4.626447 10.985250 10.136983 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029953 8.838848 0.000000 24 C 7.794567 2.538646 9.791056 0.000000 25 C 2.086570 7.652992 5.590014 7.924510 0.000000 26 C 8.852629 3.030026 11.093489 1.402127 9.055842 27 C 7.936116 3.772589 9.744823 1.401826 7.709524 28 C 9.884007 4.412454 12.195321 2.423650 9.872918 29 C 9.069410 4.954927 10.977516 2.423792 8.649553 30 C 9.987192 5.218169 12.148557 2.801346 9.692550 31 C 11.210989 6.623675 13.417960 4.230403 10.765384 32 H 4.929352 4.213960 4.830001 5.685373 6.023658 33 H 3.208295 3.810968 6.127739 4.619782 3.868348 34 H 2.646650 4.575539 5.115138 6.014883 4.133100 35 H 6.382241 4.856905 5.738612 4.878533 6.504967 36 H 6.127427 5.779514 4.325399 6.384896 6.556326 37 H 6.989400 4.637628 5.936473 5.353079 7.577071 38 H 3.679609 5.651640 5.129467 5.596215 3.147046 39 H 4.684170 7.266557 3.374083 7.406545 4.284259 40 H 4.983920 8.500552 2.161516 9.970631 6.271232 41 H 5.760221 9.423683 2.143443 9.829091 5.527616 42 H 1.081255 6.924634 5.119655 8.182898 3.146343 43 H 7.595598 1.080581 9.809718 2.947932 8.457562 44 H 3.131922 8.474914 6.178969 8.491089 1.081304 45 H 9.020301 2.734645 11.339594 2.163449 9.450570 46 H 7.315722 4.032623 8.835663 2.144818 6.982079 47 H 10.746633 5.075064 13.187782 3.407519 10.795555 48 H 9.384345 5.896531 11.128795 3.407726 8.735477 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511670 8.386583 33 H 5.709770 4.911631 6.804980 6.148420 6.999030 34 H 7.048174 6.464206 8.264044 7.770600 8.588542 35 H 6.211566 4.667502 7.149910 5.852144 7.001047 36 H 7.676297 6.349119 8.732415 7.586793 8.698687 37 H 6.506704 5.546855 7.603066 6.796055 7.734561 38 H 6.924807 5.236932 7.774030 6.310429 7.511422 39 H 8.794839 7.002204 9.678296 8.076360 9.363720 40 H 11.139586 10.224126 12.374206 11.553817 12.569811 41 H 11.209319 9.477709 12.141177 10.556063 11.849046 42 H 9.172746 8.486748 10.285304 9.676672 10.519838 43 H 2.924132 4.318470 4.259327 5.319258 5.300020 44 H 9.621307 8.125580 10.326267 8.943162 10.019377 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314934 3.267283 0.000000 34 H 9.949131 2.606435 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730086 0.000000 36 H 9.976711 2.501384 4.709219 4.529976 1.776824 37 H 9.043338 2.479275 4.850795 4.872645 1.774743 38 H 8.676892 4.031684 2.579976 3.457966 3.467102 39 H 10.511522 4.295911 4.523059 4.587543 3.519181 40 H 13.926530 4.492677 6.144101 4.649959 6.461700 41 H 12.992837 5.783572 6.598871 6.127115 5.550921 42 H 11.790395 4.886860 3.595793 2.547120 6.814281 43 H 6.634990 5.148145 4.651356 5.356385 5.914040 44 H 10.994569 6.956056 4.761086 5.185180 7.101983 45 H 4.581163 6.839939 5.913861 7.067249 6.678390 46 H 4.599323 5.561069 4.424112 5.957884 3.807762 47 H 2.672071 8.952577 7.694231 9.104399 8.170297 48 H 2.674057 8.040045 6.640412 8.296703 6.068977 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972039 4.807060 0.000000 39 H 3.126651 4.676648 2.427348 0.000000 40 H 4.968816 6.162077 6.053184 4.949699 0.000000 41 H 4.497180 6.266446 4.782463 2.502806 4.297324 42 H 6.391001 7.161931 4.508360 5.347394 4.613562 43 H 6.816739 5.600455 6.645064 8.327404 9.339363 44 H 7.239612 8.323978 3.672054 4.670913 7.088251 45 H 7.989404 6.720094 7.451798 9.301069 11.178762 46 H 5.514406 4.931900 4.326813 5.982577 9.464921 47 H 9.719783 8.518035 8.804425 10.736521 13.278714 48 H 7.830820 7.208444 6.398030 8.050654 11.895052 41 42 43 44 45 41 H 0.000000 42 H 6.216463 0.000000 43 H 10.468833 7.588594 0.000000 44 H 5.794831 4.163030 9.281435 0.000000 45 H 11.648700 9.217476 2.264303 10.098724 0.000000 46 H 8.457020 7.930592 4.785624 7.373477 4.294284 47 H 13.193124 11.100813 4.711442 11.255836 2.455788 48 H 10.499111 10.081648 6.340761 8.909180 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757881 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6974774491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1451 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3389 455. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000001406 -0.000001014 2 9 0.000000166 -0.000001153 -0.000000342 3 9 0.000000046 0.000000372 -0.000000078 4 8 -0.000000149 0.000000622 0.000000173 5 7 0.000000012 -0.000000629 0.000001117 6 7 0.000000118 -0.000000048 -0.000000579 7 7 -0.000000237 0.000000197 0.000001617 8 7 -0.000000160 -0.000000397 0.000002155 9 7 -0.000000141 0.000001407 0.000000061 10 6 0.000000148 -0.000000020 0.000000077 11 6 0.000000118 -0.000000131 -0.000000689 12 6 -0.000000015 -0.000000575 0.000000556 13 6 0.000000085 0.000000128 -0.000000141 14 6 0.000000137 0.000000413 -0.000001314 15 6 0.000000139 -0.000000474 -0.000000668 16 6 -0.000000031 -0.000000579 0.000000082 17 6 -0.000000188 0.000000757 -0.000000019 18 6 0.000000008 -0.000000453 -0.000000721 19 6 0.000000069 -0.000000403 -0.000000212 20 6 -0.000000159 0.000000831 0.000000158 21 6 -0.000000042 -0.000000964 0.000001785 22 6 0.000000301 -0.000001130 -0.000000780 23 6 -0.000000031 0.000000319 -0.000000308 24 6 0.000000083 -0.000000056 -0.000000468 25 6 -0.000000250 -0.000000090 0.000002299 26 6 0.000000104 -0.000000420 -0.000000589 27 6 -0.000000087 0.000000686 -0.000000249 28 6 0.000000031 -0.000000076 -0.000000314 29 6 -0.000000157 0.000001057 -0.000000123 30 6 -0.000000060 0.000000713 -0.000000232 31 6 -0.000000070 0.000001095 -0.000000058 32 1 0.000000149 -0.000000657 -0.000000952 33 1 -0.000000024 -0.000000648 0.000000642 34 1 0.000000062 -0.000001212 0.000000398 35 1 0.000000009 0.000000914 -0.000001072 36 1 0.000000045 0.000000643 -0.000001299 37 1 0.000000144 0.000000321 -0.000001806 38 1 -0.000000128 0.000000646 0.000000805 39 1 -0.000000130 0.000001192 0.000000268 40 1 0.000000117 -0.000000876 -0.000000353 41 1 -0.000000155 0.000001382 0.000000219 42 1 -0.000000056 -0.000001468 0.000001582 43 1 0.000000275 -0.000001559 -0.000000854 44 1 -0.000000318 0.000000419 0.000002660 45 1 0.000000182 -0.000000971 -0.000000792 46 1 -0.000000068 0.000000946 -0.000000168 47 1 0.000000108 -0.000000300 -0.000000524 48 1 -0.000000180 0.000001636 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002660 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000044 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -1.41D-11 DEPred=-3.00D-12 R= 4.70D+00 Trust test= 4.70D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.18865860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -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 0.000422 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.297883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721299 2.571813 2 9 0 -3.563297 -1.081494 1.750268 3 9 0 -7.003163 -1.086590 -1.416421 4 8 0 -0.861112 0.262977 -1.266441 5 7 0 -2.108760 2.032585 0.713240 6 7 0 1.543372 -1.030793 0.240099 7 7 0 -1.804648 2.730415 -0.400570 8 7 0 -3.487904 3.731890 0.714474 9 7 0 8.626416 0.976695 -1.667249 10 6 0 -1.548770 -0.219178 -0.143094 11 6 0 -0.888396 -1.573961 0.260456 12 6 0 -1.411859 0.799732 1.011121 13 6 0 -3.027575 -0.455763 -0.472381 14 6 0 -0.801934 -2.522892 -0.935995 15 6 0 0.473202 -1.397069 0.874660 16 6 0 -3.961895 -0.872433 0.475519 17 6 0 -3.506035 -0.265244 -1.770074 18 6 0 2.642909 -0.977263 1.065331 19 6 0 -5.298930 -1.091071 0.190691 20 6 0 -4.839373 -0.472342 -2.107373 21 6 0 -3.115054 2.640427 1.360332 22 6 0 2.394469 -1.319103 2.371409 23 6 0 -5.715854 -0.882075 -1.115260 24 6 0 3.936034 -0.568145 0.499416 25 6 0 -2.661398 3.737617 -0.355520 26 6 0 5.118838 -0.609086 1.251252 27 6 0 3.995086 -0.122664 -0.828430 28 6 0 6.325084 -0.212482 0.699464 29 6 0 5.196961 0.275564 -1.390818 30 6 0 6.371517 0.234091 -0.628582 31 6 0 7.614800 0.643551 -1.201989 32 1 0 -1.536552 -2.017199 1.023378 33 1 0 -0.351198 1.024831 1.150428 34 1 0 -1.821684 0.405577 1.941197 35 1 0 -0.139630 -2.106804 -1.696430 36 1 0 -1.790452 -2.680111 -1.375167 37 1 0 -0.406743 -3.491437 -0.618860 38 1 0 -1.041916 1.220456 -1.327664 39 1 0 -2.795753 0.047101 -2.527380 40 1 0 -5.987953 -1.412706 0.962369 41 1 0 -5.199599 -0.321593 -3.118679 42 1 0 -3.531472 2.262222 2.283733 43 1 0 3.077075 -1.351437 3.208463 44 1 0 -2.680708 4.500092 -1.121991 45 1 0 5.103977 -0.961255 2.277583 46 1 0 3.079633 -0.093497 -1.408864 47 1 0 7.235624 -0.248723 1.287998 48 1 0 5.233687 0.620699 -2.418690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608818 4.267310 6.290359 0.000000 5 N 5.067128 3.590069 6.182224 2.933815 0.000000 6 N 2.560281 5.325527 8.705770 3.118500 4.790220 7 N 5.927978 4.716948 6.528863 2.779971 1.349082 8 N 7.147275 4.924147 6.333680 4.780943 2.188533 9 N 9.349037 12.825937 15.767175 9.522774 11.046522 10 C 3.857090 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359231 2.388828 3.834250 12 C 3.665071 2.951955 6.380741 2.403896 1.447180 13 C 5.008231 2.370381 4.134545 2.416750 2.905476 14 C 3.915690 4.113242 6.383496 2.806023 5.017981 15 C 1.748711 4.142414 7.825694 3.020009 4.295941 16 C 5.219830 1.351878 3.588121 3.733422 3.453947 17 C 6.246789 3.614188 3.609651 2.743772 3.660498 18 C 2.536636 6.244757 9.960811 4.387883 5.635735 19 C 6.524274 2.333409 2.342486 4.863220 4.495272 20 C 7.390014 4.108630 2.353020 4.132121 4.656905 21 C 5.947544 3.769041 6.059572 4.199102 1.341949 22 C 1.711967 5.994768 10.134950 5.131835 5.853410 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620244 11.117790 5.178960 6.584000 25 C 7.067939 5.335879 6.576429 4.017951 2.086814 26 C 4.704570 8.709285 12.421248 6.546684 7.714017 27 C 4.969549 8.043518 11.056056 4.891138 6.654230 28 C 6.078417 9.981956 13.523432 7.465404 8.727557 29 C 6.287437 9.404793 12.275958 6.059362 7.803059 30 C 6.763992 10.300010 13.462799 7.260759 8.772124 31 C 8.189152 11.689373 14.721556 8.484696 10.007254 32 H 2.771176 2.347681 6.058258 3.301317 4.101751 33 H 3.279909 3.887672 7.436091 2.584896 2.072613 34 H 3.390644 2.298053 6.351999 3.351414 2.058506 35 H 4.375467 4.965126 6.944589 2.514217 5.178659 36 H 4.786853 3.932797 5.450997 3.088246 5.164519 37 H 3.825520 4.624329 7.066269 3.836853 5.931793 38 H 5.200393 4.596738 6.392716 0.976322 2.441925 39 H 6.453560 4.490113 4.496863 2.319355 3.862087 40 H 6.927115 2.570884 2.606847 5.836095 5.194249 41 H 8.345643 5.192454 2.595332 4.753418 5.457017 42 H 5.849659 3.386154 6.079336 4.871502 2.131500 43 H 2.447903 6.803950 11.093733 6.175793 6.676124 44 H 8.004276 6.339002 7.069748 4.613560 3.127905 45 H 4.436944 8.684132 12.658761 7.045647 7.964536 46 H 4.894648 7.421911 10.131588 3.959398 5.995246 47 H 6.780631 10.840844 14.517540 8.505535 9.635987 48 H 7.110596 9.882540 12.395962 6.213068 8.106413 6 7 8 9 10 6 N 0.000000 7 N 5.076059 0.000000 8 N 6.944200 2.253803 0.000000 9 N 7.605097 10.653033 12.649920 0.000000 10 C 3.219767 2.971845 4.484038 10.357972 0.000000 11 C 2.491775 4.450182 5.925844 10.037607 1.560251 12 C 3.560714 2.423776 3.604929 10.390955 1.545683 13 C 4.661742 3.413566 4.376866 11.802337 1.533383 14 C 3.018280 5.374881 7.004340 10.083433 2.548245 15 C 1.296954 4.883741 6.482456 8.864026 2.551788 16 C 5.512573 4.289727 4.634820 12.902570 2.575383 17 C 5.488476 3.707322 4.706420 12.196285 2.545599 18 C 1.375811 5.972981 7.738610 6.862019 4.427772 19 C 6.842746 5.211848 5.178331 14.200101 3.864623 20 C 6.823630 4.730792 5.240692 13.550679 3.840645 21 C 6.036034 2.196824 1.321908 12.239133 3.590387 22 C 2.313000 6.458718 7.928447 7.772941 4.804342 23 C 7.386168 5.372002 5.440621 14.472748 4.330026 24 C 2.450739 6.681759 8.582040 5.392648 5.533325 25 C 6.385341 1.323068 1.352047 11.694361 4.115737 26 C 3.739549 7.862280 9.654441 4.830679 6.822993 27 C 2.824421 6.477656 8.557644 4.833366 5.586890 28 C 4.872928 8.715691 10.576060 3.508789 7.918809 29 C 4.208940 7.485279 9.581509 3.511291 6.877970 30 C 5.066115 8.551800 10.547349 2.591305 7.948088 31 C 6.461059 9.681078 11.682496 1.162248 9.264803 32 H 3.327529 4.963803 6.079081 10.931093 2.143289 33 H 2.940014 2.725275 4.166191 9.409526 2.157531 34 H 4.034909 3.299853 3.917333 11.068418 2.192959 35 H 2.782164 5.277330 7.149387 9.292599 2.821641 36 H 4.055085 5.497620 6.954257 11.043943 2.762716 37 H 3.255077 6.380692 7.965412 10.132191 3.498322 38 H 3.769577 1.929051 4.057152 9.677364 1.932008 39 H 5.258212 3.564517 4.956446 11.492168 2.703828 40 H 7.575511 6.043434 5.725256 15.040077 4.727885 41 H 7.566506 5.313056 5.835553 13.962482 4.710960 42 H 6.385485 3.225928 2.150441 12.848232 3.997242 43 H 3.356523 7.315589 8.669438 7.745189 5.823521 44 H 7.091461 2.102305 2.148093 11.855913 4.950862 45 H 4.102937 8.278287 9.914099 5.632489 7.118245 46 H 2.440840 5.731259 7.891431 5.654987 4.800009 47 H 5.840502 9.667111 11.452872 3.488472 8.900252 48 H 4.838906 7.619834 9.775601 3.493137 7.203156 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072692 0.000000 15 C 1.504156 2.897932 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834285 4.483820 17 C 3.561998 3.640714 1.396149 3.620059 4.910191 18 C 3.670693 4.427391 5.898382 4.273314 2.218157 19 C 4.437438 4.399724 2.449967 4.852062 5.820563 20 C 4.736074 4.805314 2.440510 4.677371 6.162069 21 C 4.891707 2.531991 3.599011 6.106022 5.423359 22 C 3.911302 4.563768 6.183127 4.754473 2.436720 23 C 5.067114 5.086684 2.796763 5.183727 6.521458 24 C 4.933954 5.543725 7.031989 5.322573 3.580381 25 C 5.633456 3.472783 4.210960 6.556564 6.140363 26 C 6.164375 6.685240 8.328173 6.595623 4.727015 27 C 5.209639 5.785310 7.039566 5.365078 4.114400 28 C 7.353955 7.809097 9.428926 7.668579 5.973146 29 C 6.571074 7.051281 8.307909 6.635130 5.499453 30 C 7.534307 7.974303 9.425668 7.691154 6.301630 31 C 8.908448 9.295311 10.723850 8.996583 7.712264 32 H 1.094813 2.819717 2.626504 2.152796 2.108504 33 H 2.798991 1.093196 3.462464 4.140370 2.573185 34 H 2.759436 1.090117 2.832214 4.230136 3.107014 35 H 2.161937 4.171013 3.544637 1.090888 2.736748 36 H 2.170837 4.236391 2.700596 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217834 2.404950 2.735701 3.771425 3.741289 39 H 3.746716 3.873320 2.128294 3.621144 4.934123 40 H 5.150161 5.083099 3.426089 5.633036 6.461769 41 H 5.619026 5.714858 3.426162 5.380454 7.020262 42 H 5.078956 2.872486 3.903526 6.380779 5.604757 43 H 4.946234 5.441173 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010270 7.272323 6.979274 45 H 6.352381 6.867396 8.598835 6.902577 4.858210 46 H 4.552324 5.179545 6.189202 4.603490 3.702332 47 H 8.295288 8.715210 10.415136 8.644092 6.871674 48 H 7.033794 7.480571 8.555427 6.964859 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631916 6.808525 0.000000 19 C 1.384410 2.782277 7.990667 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720245 4.288967 6.806529 4.479002 4.968661 22 C 6.648104 7.285496 1.372740 7.999745 8.550145 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903825 7.786317 1.469629 9.254909 9.154906 25 C 4.861531 4.328658 7.237720 5.529119 5.053348 26 C 9.117611 9.145222 2.510049 10.482700 10.510235 27 C 8.097900 7.561339 2.478922 9.399742 8.933400 28 C 10.310560 10.136682 3.778513 11.668268 11.514816 29 C 9.417311 8.728027 3.758380 10.701990 10.089639 30 C 10.450973 9.955821 4.270741 11.773980 11.330046 31 C 11.795427 11.172359 5.699778 13.103927 12.536800 32 H 2.737322 3.840779 4.307101 3.963151 4.805915 33 H 4.134277 4.488500 3.602819 5.466095 5.744433 34 H 2.891716 4.130445 4.755206 4.170787 5.125243 35 H 4.566261 3.837896 4.079915 5.586708 4.992787 36 H 3.377559 2.988437 5.339514 4.157689 3.834878 37 H 4.549281 4.619441 4.296271 5.509140 5.565862 38 H 4.019693 2.911171 4.912670 5.076488 4.230153 39 H 3.350049 1.084237 6.598177 3.866425 2.150025 40 H 2.152632 3.865596 8.642453 1.083369 3.409815 41 H 3.841041 2.165656 8.912955 3.399102 1.084079 42 H 3.644306 4.777247 7.078258 4.330047 5.335753 43 H 7.566078 8.324842 2.218450 8.906863 9.576068 44 H 5.749566 4.879509 7.945230 6.311841 5.509620 45 H 9.243666 9.539407 2.743477 10.610959 10.878286 46 H 7.330809 6.597803 2.663345 8.588018 7.958775 47 H 11.244269 11.168497 4.655468 12.610658 12.545283 48 H 9.755236 8.808425 4.626447 10.985220 10.136972 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029985 8.838846 0.000000 24 C 7.794482 2.538645 9.791051 0.000000 25 C 2.086571 7.652996 5.590033 7.924432 0.000000 26 C 8.852582 3.030026 11.093487 1.402127 9.055806 27 C 7.935958 3.772586 9.744811 1.401826 7.709357 28 C 9.883929 4.412453 12.195318 2.423649 9.872849 29 C 9.069233 4.954924 10.977504 2.423791 8.649362 30 C 9.987054 5.218166 12.148548 2.801345 9.692410 31 C 11.210832 6.623672 13.417950 4.230402 10.765222 32 H 4.929370 4.213959 4.829994 5.685375 6.023666 33 H 3.208287 3.810972 6.127738 4.619714 3.868347 34 H 2.646651 4.575539 5.115128 6.014831 4.133100 35 H 6.382252 4.856896 5.738640 4.878550 6.504968 36 H 6.127450 5.779510 4.325421 6.384912 6.556330 37 H 6.989414 4.637621 5.936484 5.353120 7.577074 38 H 3.679611 5.651658 5.129469 5.596186 3.147044 39 H 4.684186 7.266571 3.374083 7.406550 4.284267 40 H 4.983956 8.500538 2.161516 9.970613 6.271254 41 H 5.760246 9.423692 2.143443 9.829099 5.527631 42 H 1.081255 6.924619 5.119696 8.182812 3.146343 43 H 7.595592 1.080581 9.809714 2.947930 8.457572 44 H 3.131922 8.474921 6.178987 8.491010 1.081304 45 H 9.020307 2.734646 11.339595 2.163448 9.450592 46 H 7.315527 4.032619 8.835647 2.144818 6.981863 47 H 10.746579 5.075064 13.187781 3.407519 10.795513 48 H 9.384124 5.896527 11.128779 3.407725 8.735229 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806535 6.133309 8.072623 7.511677 8.386586 33 H 5.709742 4.911498 6.804929 6.148284 6.998932 34 H 7.048150 6.464108 8.264003 7.770496 8.588464 35 H 6.211560 4.667560 7.149916 5.852203 7.001080 36 H 7.676295 6.349166 8.732423 7.586844 8.698718 37 H 6.506712 5.546949 7.603093 6.796154 7.734627 38 H 6.924805 5.236849 7.774011 6.310340 7.511366 39 H 8.794851 7.002196 9.678305 8.076351 9.363719 40 H 11.139572 10.224100 12.374188 11.553789 12.569787 41 H 11.209331 9.477713 12.141188 10.556067 11.849054 42 H 9.172692 8.486596 10.285221 9.676501 10.519699 43 H 2.924133 4.318464 4.259326 5.319251 5.300015 44 H 9.621273 8.125409 10.326197 8.942961 10.019231 45 H 1.085173 3.402969 2.131250 3.872407 3.388408 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314828 3.267286 0.000000 34 H 9.949044 2.606442 1.780764 0.000000 35 H 8.242579 3.058884 4.237511 4.730083 0.000000 36 H 9.976747 2.501386 4.709212 4.529979 1.776824 37 H 9.043412 2.479272 4.850788 4.872645 1.774744 38 H 8.676828 4.031684 2.579981 3.457964 3.467097 39 H 10.511519 4.295905 4.523061 4.587537 3.519200 40 H 13.926504 4.492672 6.144099 4.649951 6.461722 41 H 12.992845 5.783565 6.598873 6.127106 5.550951 42 H 11.790238 4.886885 3.595783 2.547123 6.814299 43 H 6.634983 5.148145 4.651367 5.356389 5.914029 44 H 10.994398 6.956061 4.761086 5.185180 7.101980 45 H 4.581163 6.839932 5.913879 7.067261 6.678359 46 H 4.599323 5.561078 4.423939 5.957759 3.807854 47 H 2.672071 8.952576 7.694202 9.104374 8.170291 48 H 2.674057 8.040054 6.640246 8.296575 6.069058 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972025 4.807056 0.000000 39 H 3.126645 4.676652 2.427350 0.000000 40 H 4.968843 6.162087 6.053187 4.949699 0.000000 41 H 4.497191 6.266457 4.782466 2.502807 4.297323 42 H 6.391037 7.161953 4.508365 5.347415 4.613610 43 H 6.816734 5.600445 6.645086 8.327419 9.339348 44 H 7.239611 8.323977 3.672050 4.670919 7.088273 45 H 7.989380 6.720062 7.451823 9.301086 11.178752 46 H 5.514475 4.932030 4.326688 5.982559 9.464891 47 H 9.719781 8.518044 8.804422 10.736534 13.278700 48 H 7.830888 7.208571 6.397909 8.050636 11.895020 41 42 43 44 45 41 H 0.000000 42 H 6.216495 0.000000 43 H 10.468841 7.588580 0.000000 44 H 5.794844 4.163030 9.281448 0.000000 45 H 11.648712 9.217474 2.264312 10.098749 0.000000 46 H 8.457019 7.930409 4.785617 7.373254 4.294283 47 H 13.193138 11.100752 4.711443 11.255795 2.455790 48 H 10.499112 10.081438 6.340753 8.908915 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757865 0.0627449 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6985923273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000001277 -0.000000676 2 9 0.000000166 -0.000001197 -0.000000210 3 9 -0.000000111 0.000000351 -0.000000202 4 8 -0.000000001 0.000000666 0.000000430 5 7 -0.000000030 -0.000000225 0.000001378 6 7 -0.000000091 -0.000000103 -0.000000535 7 7 -0.000000287 -0.000000024 0.000001723 8 7 -0.000000290 -0.000000886 0.000002487 9 7 -0.000000276 0.000001334 0.000000138 10 6 -0.000000220 0.000000046 -0.000000116 11 6 0.000000183 -0.000000419 -0.000000902 12 6 0.000000074 -0.000000789 0.000000620 13 6 -0.000000068 -0.000000009 0.000000243 14 6 -0.000000032 0.000000602 -0.000001169 15 6 0.000000135 -0.000000315 -0.000000991 16 6 0.000000305 -0.000000317 -0.000000679 17 6 -0.000000021 0.000000751 0.000000228 18 6 0.000000388 -0.000000341 -0.000000496 19 6 -0.000000095 -0.000000449 -0.000000351 20 6 0.000000057 0.000000910 -0.000000038 21 6 -0.000000274 -0.000000811 0.000001492 22 6 0.000000049 -0.000001206 -0.000000941 23 6 -0.000000029 0.000000173 0.000000329 24 6 -0.000000032 -0.000000068 -0.000000520 25 6 0.000000035 0.000000089 0.000002130 26 6 -0.000000054 -0.000000354 -0.000000605 27 6 -0.000000013 0.000000567 -0.000000100 28 6 0.000000062 0.000000004 -0.000000498 29 6 -0.000000231 0.000001041 -0.000000197 30 6 -0.000000201 0.000000620 -0.000000015 31 6 0.000000297 0.000001207 -0.000000266 32 1 0.000000180 -0.000000667 -0.000000923 33 1 0.000000054 -0.000000686 0.000000589 34 1 0.000000125 -0.000001066 0.000000372 35 1 0.000000016 0.000000873 -0.000001098 36 1 0.000000091 0.000000612 -0.000001312 37 1 0.000000197 0.000000250 -0.000001853 38 1 -0.000000219 0.000000642 0.000000723 39 1 -0.000000210 0.000001219 0.000000203 40 1 0.000000173 -0.000000861 -0.000000357 41 1 -0.000000178 0.000001392 0.000000150 42 1 0.000000085 -0.000001458 0.000001403 43 1 0.000000222 -0.000001631 -0.000000880 44 1 -0.000000382 0.000000514 0.000002664 45 1 0.000000221 -0.000000935 -0.000000746 46 1 -0.000000094 0.000000932 -0.000000211 47 1 0.000000114 -0.000000288 -0.000000484 48 1 -0.000000146 0.000001585 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000073 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= 4.68D-11 DEPred=-3.30D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.00357378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40440 0.59560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 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-0.00032 D96 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D101 -3.13594 -0.00000 -0.00000 0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00001 0.00000 -0.00001 0.01397 D103 0.00488 -0.00000 -0.00000 0.00000 -0.00000 0.00488 D104 -3.12839 0.00000 -0.00000 0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 -0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 -0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 -0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000045 0.000004 NO Predicted change in Energy=-4.663083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721245 2.571822 2 9 0 -3.563305 -1.081510 1.750256 3 9 0 -7.003145 -1.086615 -1.416463 4 8 0 -0.861109 0.263017 -1.266417 5 7 0 -2.108795 2.032588 0.713273 6 7 0 1.543381 -1.030780 0.240099 7 7 0 -1.804681 2.730437 -0.400524 8 7 0 -3.487977 3.731862 0.714505 9 7 0 8.626447 0.976599 -1.667286 10 6 0 -1.548772 -0.219158 -0.143081 11 6 0 -0.888388 -1.573939 0.260458 12 6 0 -1.411879 0.799742 1.011146 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801918 -2.522860 -0.936000 15 6 0 0.473209 -1.397041 0.874663 16 6 0 -3.961895 -0.872441 0.475505 17 6 0 -3.506023 -0.265228 -1.770079 18 6 0 2.642918 -0.977241 1.065332 19 6 0 -5.298926 -1.091092 0.190664 20 6 0 -4.839356 -0.472337 -2.107391 21 6 0 -3.115113 2.640400 1.360356 22 6 0 2.394473 -1.319059 2.371415 23 6 0 -5.715841 -0.882088 -1.115288 24 6 0 3.936047 -0.568144 0.499411 25 6 0 -2.661453 3.737621 -0.355474 26 6 0 5.118844 -0.609050 1.251258 27 6 0 3.995109 -0.122721 -0.828454 28 6 0 6.325095 -0.212471 0.699462 29 6 0 5.196988 0.275483 -1.390850 30 6 0 6.371538 0.234043 -0.628603 31 6 0 7.614826 0.643476 -1.202020 32 1 0 -1.536540 -2.017188 1.023377 33 1 0 -0.351222 1.024853 1.150459 34 1 0 -1.821703 0.405573 1.941216 35 1 0 -0.139622 -2.106760 -1.696433 36 1 0 -1.790436 -2.680087 -1.375170 37 1 0 -0.406716 -3.491404 -0.618873 38 1 0 -1.041924 1.220494 -1.327633 39 1 0 -2.795738 0.047131 -2.527375 40 1 0 -5.987951 -1.412740 0.962334 41 1 0 -5.199574 -0.321582 -3.118698 42 1 0 -3.531538 2.262173 2.283746 43 1 0 3.077078 -1.351386 3.208470 44 1 0 -2.680767 4.500106 -1.121936 45 1 0 5.103976 -0.961171 2.277606 46 1 0 3.079661 -0.093580 -1.408897 47 1 0 7.235630 -0.248684 1.288005 48 1 0 5.233723 0.620571 -2.418737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608800 4.267310 6.290360 0.000000 5 N 5.067102 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325542 8.705770 3.118505 4.790252 7 N 5.927951 4.716943 6.528863 2.779975 1.349082 8 N 7.147251 4.924124 6.333652 4.780939 2.188533 9 N 9.349039 12.825968 15.767178 9.522794 11.046610 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665046 2.951953 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915703 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244774 9.960813 4.387880 5.635760 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947521 3.769020 6.059551 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131822 5.853409 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620265 11.117792 5.178965 6.584046 25 C 7.067913 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546681 7.714043 27 C 4.969550 8.043547 11.056059 4.891161 6.654316 28 C 6.078417 9.981977 13.523433 7.465406 8.727599 29 C 6.287438 9.404824 12.275961 6.059387 7.803155 30 C 6.763993 10.300037 13.462801 7.260773 8.772198 31 C 8.189153 11.689403 14.721558 8.484714 10.007337 32 H 2.771179 2.347685 6.058263 3.301317 4.101747 33 H 3.279882 3.887673 7.436092 2.584892 2.072613 34 H 3.390621 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965120 6.944569 2.514220 5.178661 36 H 4.786863 3.932786 5.450981 3.088258 5.164518 37 H 3.825542 4.624329 7.066260 3.836856 5.931793 38 H 5.200371 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849638 3.386124 6.079308 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175777 6.676119 44 H 8.004250 6.338990 7.069734 4.613562 3.127905 45 H 4.436945 8.684143 12.658762 7.045635 7.964534 46 H 4.894649 7.421944 10.131592 3.959435 5.995354 47 H 6.780631 10.840862 14.517541 8.505533 9.636016 48 H 7.110597 9.882575 12.395966 6.213104 8.106531 6 7 8 9 10 6 N 0.000000 7 N 5.076088 0.000000 8 N 6.944234 2.253803 0.000000 9 N 7.605097 10.653124 12.650046 0.000000 10 C 3.219778 2.971847 4.484030 10.357998 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560742 2.423776 3.604928 10.391018 1.545683 13 C 4.661748 3.413566 4.376848 11.802354 1.533383 14 C 3.018268 5.374886 7.004329 10.083405 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289725 4.634795 12.902591 2.575382 17 C 5.488476 3.707325 4.706401 12.196291 2.545599 18 C 1.375811 5.973001 7.738644 6.862019 4.427778 19 C 6.842752 5.211846 5.178303 14.200117 3.864622 20 C 6.823628 4.730794 5.240669 13.550681 3.840644 21 C 6.036067 2.196824 1.321908 12.239244 3.590379 22 C 2.313000 6.458711 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440594 14.472755 4.330026 24 C 2.450739 6.681802 8.582100 5.392649 5.533338 25 C 6.385373 1.323068 1.352047 11.694476 4.115735 26 C 3.739550 7.862300 9.654481 4.830679 6.822999 27 C 2.824420 6.477746 8.557751 4.833367 5.586918 28 C 4.872928 8.715729 10.576123 3.508789 7.918820 29 C 4.208938 7.485380 9.581633 3.511292 6.878000 30 C 5.066115 8.551875 10.547451 2.591305 7.948109 31 C 6.461059 9.681163 11.682613 1.162248 9.264827 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940052 2.725272 4.166196 9.409599 2.157531 34 H 4.034935 3.299853 3.917332 11.068477 2.192961 35 H 2.782155 5.277337 7.149379 9.292573 2.821639 36 H 4.055077 5.497628 6.954241 11.043918 2.762719 37 H 3.255055 6.380697 7.965402 10.132139 3.498323 38 H 3.769592 1.929056 4.057151 9.677409 1.932008 39 H 5.258209 3.564523 4.956433 11.492170 2.703829 40 H 7.575518 6.043430 5.725227 15.040095 4.727884 41 H 7.566500 5.313059 5.835531 13.962476 4.710960 42 H 6.385518 3.225927 2.150441 12.848344 3.997231 43 H 3.356522 7.315578 8.669442 7.745193 5.823515 44 H 7.091493 2.102306 2.148093 11.856036 4.950860 45 H 4.102940 8.278278 9.914106 5.632489 7.118242 46 H 2.440837 5.731377 7.891559 5.654987 4.800047 47 H 5.840503 9.667136 11.452921 3.488472 8.900259 48 H 4.838904 7.619963 9.775755 3.493138 7.203193 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640715 1.396149 3.620051 4.910188 18 C 3.670694 4.427412 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820567 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183126 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543761 7.031997 5.322559 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164376 6.685259 8.328177 6.595620 4.727016 27 C 5.209636 5.785376 7.039583 5.365045 4.114399 28 C 7.353955 7.809128 9.428933 7.668569 5.973146 29 C 6.571071 7.051351 8.307928 6.635095 5.499452 30 C 7.534306 7.974357 9.425682 7.691131 6.301630 31 C 8.908447 9.295371 10.723866 8.996557 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746714 3.873322 2.128294 3.621139 4.934117 40 H 5.150161 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903505 6.380762 5.604762 43 H 4.946233 5.441169 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352385 6.867394 8.598834 6.902588 4.858213 46 H 4.552320 5.179629 6.189225 4.603443 3.702330 47 H 8.295289 8.715231 10.415140 8.644088 6.871675 48 H 7.033790 7.480656 8.555451 6.964814 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806562 4.478978 4.968642 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903838 7.786317 1.469629 9.254918 9.154905 25 C 4.861518 4.328649 7.237746 5.529105 5.053337 26 C 9.117621 9.145219 2.510049 10.482708 10.510231 27 C 8.097920 7.561345 2.478921 9.399757 8.933402 28 C 10.310572 10.136681 3.778513 11.668278 11.514813 29 C 9.417333 8.728034 3.758380 10.702005 10.089641 30 C 10.450991 9.955825 4.270742 11.773993 11.330045 31 C 11.795447 11.172364 5.699779 13.103942 12.536801 32 H 2.737326 3.840784 4.307101 3.963156 4.805919 33 H 4.134278 4.488499 3.602846 5.466096 5.744433 34 H 2.891722 4.130450 4.755227 4.170793 5.125248 35 H 4.566250 3.837880 4.079913 5.586693 4.992767 36 H 3.377546 2.988433 5.339510 4.157673 3.834868 37 H 4.549278 4.619436 4.296257 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076487 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644276 4.777227 7.078293 4.330016 5.335730 43 H 7.566084 8.324837 2.218450 8.906870 9.576065 44 H 5.749554 4.879502 7.945256 6.311827 5.509611 45 H 9.243672 9.539401 2.743478 10.610965 10.878281 46 H 7.330833 6.597814 2.663345 8.588035 7.958780 47 H 11.244279 11.168494 4.655468 12.610666 12.545279 48 H 9.755261 8.808436 4.626447 10.985238 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794539 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590020 7.924484 0.000000 26 C 8.852620 3.030026 11.093489 1.402127 9.055836 27 C 7.936056 3.772588 9.744817 1.401826 7.709460 28 C 9.883986 4.412454 12.195321 2.423649 9.872900 29 C 9.069344 4.954925 10.977511 2.423791 8.649480 30 C 9.987145 5.218168 12.148553 2.801346 9.692502 31 C 11.210935 6.623674 13.417956 4.230403 10.765328 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810971 6.127738 4.619759 3.868348 34 H 2.646651 4.575540 5.115135 6.014866 4.133100 35 H 6.382244 4.856902 5.738621 4.878539 6.504967 36 H 6.127434 5.779512 4.325406 6.384901 6.556327 37 H 6.989405 4.637625 5.936477 5.353092 7.577072 38 H 3.679610 5.651646 5.129468 5.596205 3.147045 39 H 4.684175 7.266561 3.374083 7.406546 4.284262 40 H 4.983930 8.500548 2.161516 9.970625 6.271239 41 H 5.760229 9.423686 2.143443 9.829093 5.527622 42 H 1.081255 6.924631 5.119667 8.182870 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457567 44 H 3.131922 8.474918 6.178975 8.491062 1.081304 45 H 9.020315 2.734646 11.339595 2.163448 9.450590 46 H 7.315643 4.032621 8.835655 2.144818 6.981990 47 H 10.746624 5.075064 13.187783 3.407519 10.795550 48 H 9.384259 5.896529 11.128787 3.407726 8.735379 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709766 4.911580 6.804967 6.148369 6.998996 34 H 7.048170 6.464168 8.264033 7.770561 8.588515 35 H 6.211561 4.667526 7.149910 5.852167 7.001059 36 H 7.676293 6.349138 8.732415 7.586813 8.698698 37 H 6.506702 5.546892 7.603071 6.796093 7.734584 38 H 6.924809 5.236899 7.774026 6.310394 7.511402 39 H 8.794843 7.002199 9.678299 8.076355 9.363719 40 H 11.139582 10.224116 12.374201 11.553806 12.569803 41 H 11.209323 9.477709 12.141180 10.556062 11.849048 42 H 9.172735 8.486691 10.285282 9.676609 10.519791 43 H 2.924133 4.318467 4.259327 5.319255 5.300018 44 H 9.621303 8.125514 10.326249 8.943085 10.019326 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314898 3.267284 0.000000 34 H 9.949101 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237520 4.730085 0.000000 36 H 9.976724 2.501385 4.709217 4.529977 1.776824 37 H 9.043364 2.479274 4.850793 4.872645 1.774743 38 H 8.676869 4.031684 2.579977 3.457965 3.467100 39 H 10.511520 4.295909 4.523059 4.587541 3.519186 40 H 13.926521 4.492676 6.144100 4.649956 6.461707 41 H 12.992839 5.783570 6.598872 6.127112 5.550929 42 H 11.790342 4.886868 3.595790 2.547121 6.814286 43 H 6.634987 5.148145 4.651361 5.356388 5.914036 44 H 10.994510 6.956058 4.761086 5.185180 7.101982 45 H 4.581163 6.839936 5.913877 7.067261 6.678374 46 H 4.599323 5.561073 4.424042 5.957833 3.807801 47 H 2.672071 8.952576 7.694228 9.104396 8.170291 48 H 2.674057 8.040049 6.640347 8.296653 6.069010 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162081 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508361 5.347401 4.613576 43 H 6.816737 5.600451 6.645072 8.327409 9.339359 44 H 7.239612 8.323978 3.672052 4.670916 7.088258 45 H 7.989391 6.720074 7.451812 9.301076 11.178761 46 H 5.514436 4.931954 4.326761 5.982567 9.464909 47 H 9.719779 8.518032 8.804428 10.736526 13.278712 48 H 7.830848 7.208495 6.397981 8.050644 11.895039 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794836 4.163030 9.281441 0.000000 45 H 11.648705 9.217488 2.264308 10.098745 0.000000 46 H 8.457017 7.930518 4.785620 7.373386 4.294283 47 H 13.193129 11.100802 4.711443 11.255832 2.455789 48 H 10.499108 10.081567 6.340757 8.909075 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978666547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2789 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000238 -0.000001341 -0.000000933 2 9 0.000000146 -0.000001150 -0.000000412 3 9 -0.000000016 0.000000362 -0.000000118 4 8 -0.000000083 0.000000645 0.000000258 5 7 0.000000124 -0.000000600 0.000001129 6 7 0.000000035 -0.000000001 -0.000000565 7 7 -0.000000289 0.000000097 0.000001740 8 7 -0.000000119 -0.000000419 0.000002133 9 7 -0.000000137 0.000001425 0.000000068 10 6 0.000000022 0.000000003 -0.000000004 11 6 0.000000122 -0.000000200 -0.000000707 12 6 -0.000000036 -0.000000594 0.000000573 13 6 0.000000009 0.000000072 0.000000006 14 6 0.000000085 0.000000436 -0.000001255 15 6 0.000000129 -0.000000519 -0.000000768 16 6 0.000000089 -0.000000526 -0.000000025 17 6 -0.000000145 0.000000750 0.000000035 18 6 0.000000127 -0.000000457 -0.000000601 19 6 0.000000092 -0.000000410 -0.000000212 20 6 -0.000000100 0.000000861 0.000000086 21 6 -0.000000096 -0.000000953 0.000001685 22 6 0.000000233 -0.000001167 -0.000000857 23 6 -0.000000038 0.000000286 -0.000000163 24 6 0.000000037 -0.000000058 -0.000000481 25 6 -0.000000306 0.000000007 0.000002291 26 6 0.000000133 -0.000000401 -0.000000592 27 6 -0.000000022 0.000000691 -0.000000271 28 6 0.000000062 -0.000000025 -0.000000469 29 6 -0.000000085 0.000001056 -0.000000092 30 6 -0.000000050 0.000000699 -0.000000188 31 6 -0.000000198 0.000001030 -0.000000014 32 1 0.000000159 -0.000000634 -0.000000966 33 1 0.000000008 -0.000000661 0.000000627 34 1 0.000000078 -0.000001181 0.000000404 35 1 0.000000028 0.000000914 -0.000001101 36 1 0.000000059 0.000000637 -0.000001300 37 1 0.000000155 0.000000316 -0.000001821 38 1 -0.000000164 0.000000633 0.000000776 39 1 -0.000000149 0.000001203 0.000000247 40 1 0.000000122 -0.000000872 -0.000000352 41 1 -0.000000163 0.000001385 0.000000200 42 1 -0.000000026 -0.000001481 0.000001570 43 1 0.000000259 -0.000001575 -0.000000860 44 1 -0.000000324 0.000000419 0.000002684 45 1 0.000000187 -0.000000958 -0.000000774 46 1 -0.000000081 0.000000940 -0.000000179 47 1 0.000000072 -0.000000299 -0.000000519 48 1 -0.000000186 0.000001613 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002684 RMS 0.000000729 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 0.000000029 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= -4.77D-11 DEPred=-4.66D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.46230454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73775 0.26225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61616 0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 0.00000 -0.00000 2.61630 R44 2.05068 0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 0.00000 2.27539 A6 1.95731 0.00000 -0.00000 0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 0.00000 1.90502 A11 1.93251 0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 -0.00000 0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 0.00000 -0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 0.00000 1.94465 A22 1.89446 0.00000 -0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 -0.00000 0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 0.00000 -0.00000 2.14864 A28 2.10488 0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 0.00000 2.02965 A30 1.92087 0.00000 -0.00000 0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 0.00000 1.98245 A37 2.11053 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 -0.00000 0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 -0.00000 0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 0.00000 2.07495 A47 2.20799 -0.00000 -0.00000 0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 -0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 -0.00000 0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 -0.00000 0.00000 -0.00000 2.21109 A57 1.92252 0.00000 -0.00000 0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 0.00000 2.10813 A59 2.25253 0.00000 -0.00000 0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 -0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 0.00000 2.07334 A66 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 -0.00000 0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A70 2.10025 0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 -0.00000 0.00000 2.10293 A75 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 -0.00000 0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 -0.00000 0.00000 0.00000 2.10066 A80 2.09044 0.00000 0.00000 -0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 A85 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 0.00000 -0.00000 0.00000 0.00000 -0.00457 D4 3.13259 -0.00000 -0.00000 0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 -0.00000 0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.942881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721259 2.571820 2 9 0 -3.563303 -1.081504 1.750259 3 9 0 -7.003150 -1.086609 -1.416452 4 8 0 -0.861109 0.263007 -1.266423 5 7 0 -2.108785 2.032587 0.713264 6 7 0 1.543379 -1.030783 0.240099 7 7 0 -1.804672 2.730432 -0.400536 8 7 0 -3.487958 3.731869 0.714496 9 7 0 8.626438 0.976626 -1.667276 10 6 0 -1.548772 -0.219163 -0.143085 11 6 0 -0.888390 -1.573945 0.260458 12 6 0 -1.411873 0.799740 1.011139 13 6 0 -3.027572 -0.455756 -0.472382 14 6 0 -0.801923 -2.522869 -0.935998 15 6 0 0.473207 -1.397048 0.874662 16 6 0 -3.961895 -0.872438 0.475509 17 6 0 -3.506026 -0.265232 -1.770078 18 6 0 2.642916 -0.977247 1.065332 19 6 0 -5.298927 -1.091086 0.190672 20 6 0 -4.839360 -0.472339 -2.107386 21 6 0 -3.115097 2.640407 1.360349 22 6 0 2.394472 -1.319072 2.371413 23 6 0 -5.715844 -0.882085 -1.115281 24 6 0 3.936043 -0.568145 0.499412 25 6 0 -2.661439 3.737620 -0.355487 26 6 0 5.118843 -0.609061 1.251257 27 6 0 3.995103 -0.122705 -0.828448 28 6 0 6.325092 -0.212475 0.699462 29 6 0 5.196980 0.275505 -1.390841 30 6 0 6.371532 0.234056 -0.628597 31 6 0 7.614819 0.643497 -1.202011 32 1 0 -1.536544 -2.017191 1.023377 33 1 0 -0.351215 1.024848 1.150450 34 1 0 -1.821697 0.405575 1.941211 35 1 0 -0.139624 -2.106772 -1.696432 36 1 0 -1.790441 -2.680093 -1.375169 37 1 0 -0.406723 -3.491413 -0.618869 38 1 0 -1.041923 1.220484 -1.327641 39 1 0 -2.795742 0.047122 -2.527377 40 1 0 -5.987951 -1.412730 0.962344 41 1 0 -5.199580 -0.321586 -3.118693 42 1 0 -3.531520 2.262186 2.283742 43 1 0 3.077077 -1.351402 3.208468 44 1 0 -2.680752 4.500102 -1.121951 45 1 0 5.103977 -0.961195 2.277600 46 1 0 3.079653 -0.093557 -1.408887 47 1 0 7.235629 -0.248696 1.288003 48 1 0 5.233713 0.620607 -2.418724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608805 4.267310 6.290360 0.000000 5 N 5.067110 3.590063 6.182223 2.933815 0.000000 6 N 2.560281 5.325538 8.705769 3.118503 4.790243 7 N 5.927959 4.716944 6.528863 2.779974 1.349082 8 N 7.147258 4.924129 6.333660 4.780940 2.188533 9 N 9.349039 12.825960 15.767177 9.522788 11.046585 10 C 3.857080 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665053 2.951954 6.380743 2.403895 1.447180 13 C 5.008227 2.370380 4.134545 2.416750 2.905473 14 C 3.915699 4.113239 6.383486 2.806026 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246785 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244769 9.960812 4.387881 5.635754 19 C 6.524277 2.333409 2.342486 4.863221 4.495269 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947528 3.769024 6.059557 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131825 5.853410 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620259 11.117791 5.178963 6.584033 25 C 7.067920 5.335868 6.576419 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546682 7.714036 27 C 4.969549 8.043539 11.056058 4.891154 6.654292 28 C 6.078417 9.981971 13.523433 7.465406 8.727588 29 C 6.287438 9.404815 12.275959 6.059380 7.803128 30 C 6.763993 10.300030 13.462800 7.260769 8.772177 31 C 8.189153 11.689394 14.721557 8.484709 10.007314 32 H 2.771178 2.347684 6.058261 3.301317 4.101748 33 H 3.279890 3.887673 7.436093 2.584892 2.072613 34 H 3.390627 2.298055 6.352005 3.351413 2.058506 35 H 4.375476 4.965122 6.944573 2.514219 5.178661 36 H 4.786860 3.932789 5.450984 3.088255 5.164519 37 H 3.825536 4.624330 7.066262 3.836855 5.931793 38 H 5.200378 4.596736 6.392714 0.976322 2.441926 39 H 6.453554 4.490113 4.496863 2.319356 3.862089 40 H 6.927119 2.570883 2.606847 5.836095 5.194245 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849644 3.386131 6.079316 4.871497 2.131499 43 H 2.447902 6.803960 11.093736 6.175782 6.676121 44 H 8.004258 6.338992 7.069738 4.613561 3.127905 45 H 4.436945 8.684141 12.658762 7.045638 7.964535 46 H 4.894649 7.421935 10.131590 3.959424 5.995324 47 H 6.780631 10.840857 14.517541 8.505533 9.636008 48 H 7.110597 9.882565 12.395964 6.213093 8.106498 6 7 8 9 10 6 N 0.000000 7 N 5.076080 0.000000 8 N 6.944225 2.253803 0.000000 9 N 7.605097 10.653099 12.650012 0.000000 10 C 3.219775 2.971847 4.484032 10.357990 0.000000 11 C 2.491774 4.450184 5.925839 10.037606 1.560251 12 C 3.560734 2.423776 3.604929 10.391000 1.545683 13 C 4.661746 3.413566 4.376852 11.802349 1.533383 14 C 3.018271 5.374885 7.004332 10.083413 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512579 4.289725 4.634801 12.902585 2.575382 17 C 5.488476 3.707324 4.706406 12.196289 2.545599 18 C 1.375811 5.972996 7.738635 6.862019 4.427776 19 C 6.842750 5.211846 5.178310 14.200112 3.864622 20 C 6.823628 4.730793 5.240675 13.550680 3.840644 21 C 6.036058 2.196824 1.321908 12.239213 3.590380 22 C 2.313000 6.458714 7.928453 7.772942 4.804339 23 C 7.386168 5.372002 5.440601 14.472753 4.330026 24 C 2.450739 6.681790 8.582085 5.392648 5.533334 25 C 6.385365 1.323068 1.352047 11.694445 4.115735 26 C 3.739550 7.862295 9.654471 4.830679 6.822997 27 C 2.824420 6.477722 8.557723 4.833367 5.586910 28 C 4.872928 8.715719 10.576107 3.508789 7.918817 29 C 4.208938 7.485353 9.581600 3.511291 6.877991 30 C 5.066115 8.551855 10.547424 2.591305 7.948103 31 C 6.461059 9.681140 11.682581 1.162248 9.264821 32 H 3.327528 4.963803 6.079072 10.931091 2.143289 33 H 2.940041 2.725273 4.166195 9.409578 2.157530 34 H 4.034928 3.299853 3.917332 11.068460 2.192960 35 H 2.782158 5.277335 7.149381 9.292580 2.821640 36 H 4.055079 5.497626 6.954245 11.043925 2.762718 37 H 3.255061 6.380695 7.965405 10.132153 3.498323 38 H 3.769588 1.929055 4.057151 9.677397 1.932008 39 H 5.258210 3.564522 4.956437 11.492169 2.703829 40 H 7.575516 6.043431 5.725233 15.040090 4.727884 41 H 7.566501 5.313059 5.835537 13.962477 4.710960 42 H 6.385508 3.225927 2.150441 12.848313 3.997233 43 H 3.356522 7.315583 8.669442 7.745192 5.823517 44 H 7.091484 2.102305 2.148093 11.856003 4.950860 45 H 4.102939 8.278282 9.914106 5.632489 7.118243 46 H 2.440838 5.731345 7.891524 5.654987 4.800036 47 H 5.840503 9.667130 11.452909 3.488472 8.900257 48 H 4.838904 7.619928 9.775713 3.493138 7.203183 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834280 4.483823 17 C 3.561996 3.640716 1.396149 3.620053 4.910188 18 C 3.670694 4.427407 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852055 5.820566 20 C 4.736072 4.805315 2.440510 4.677363 6.162067 21 C 4.891702 2.531991 3.598998 6.106014 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543751 7.031995 5.322562 3.580381 25 C 5.633455 3.472783 4.210952 6.556563 6.140365 26 C 6.164376 6.685254 8.328175 6.595620 4.727016 27 C 5.209636 5.785358 7.039578 5.365054 4.114399 28 C 7.353955 7.809120 9.428931 7.668572 5.973146 29 C 6.571072 7.051331 8.307922 6.635105 5.499452 30 C 7.534306 7.974342 9.425678 7.691137 6.301630 31 C 8.908447 9.295354 10.723861 8.996564 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832217 4.230136 3.107018 35 H 2.161937 4.171015 3.544629 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771428 3.741288 39 H 3.746714 3.873322 2.128294 3.621140 4.934118 40 H 5.150161 5.083099 3.426089 5.633028 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078948 2.872485 3.903510 6.380766 5.604760 43 H 4.946233 5.441171 7.184538 5.796169 3.496981 44 H 6.482103 4.455649 5.010264 7.272324 6.979276 45 H 6.352384 6.867395 8.598834 6.902585 4.858213 46 H 4.552321 5.179605 6.189219 4.603456 3.702330 47 H 8.295289 8.715226 10.415139 8.644089 6.871675 48 H 7.033791 7.480632 8.555444 6.964826 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808524 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720228 4.288956 6.806554 4.478984 4.968648 22 C 6.648108 7.285493 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154905 25 C 4.861521 4.328652 7.237740 5.529108 5.053340 26 C 9.117618 9.145220 2.510049 10.482706 10.510232 27 C 8.097914 7.561343 2.478921 9.399752 8.933401 28 C 10.310568 10.136681 3.778513 11.668275 11.514813 29 C 9.417327 8.728032 3.758380 10.702001 10.089640 30 C 10.450986 9.955824 4.270742 11.773989 11.330045 31 C 11.795442 11.172362 5.699779 13.103937 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805917 33 H 4.134278 4.488499 3.602839 5.466096 5.744433 34 H 2.891721 4.130449 4.755221 4.170792 5.125248 35 H 4.566253 3.837884 4.079913 5.586697 4.992772 36 H 3.377549 2.988434 5.339511 4.157677 3.834870 37 H 4.549279 4.619437 4.296261 5.509136 5.565856 38 H 4.019691 2.911170 4.912675 5.076486 4.230152 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644283 4.777232 7.078284 4.330024 5.335736 43 H 7.566083 8.324838 2.218450 8.906868 9.576066 44 H 5.749556 4.879504 7.945250 6.311830 5.509613 45 H 9.243670 9.539403 2.743478 10.610963 10.878282 46 H 7.330826 6.597810 2.663345 8.588030 7.958778 47 H 11.244276 11.168495 4.655468 12.610664 12.545280 48 H 9.755254 8.808433 4.626447 10.985232 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029968 8.838847 0.000000 24 C 7.794524 2.538645 9.791053 0.000000 25 C 2.086570 7.652996 5.590023 7.924470 0.000000 26 C 8.852611 3.030026 11.093488 1.402127 9.055829 27 C 7.936029 3.772587 9.744815 1.401826 7.709432 28 C 9.883971 4.412454 12.195320 2.423649 9.872887 29 C 9.069313 4.954925 10.977508 2.423791 8.649448 30 C 9.987120 5.218168 12.148552 2.801346 9.692477 31 C 11.210907 6.623674 13.417954 4.230403 10.765299 32 H 4.929361 4.213960 4.829997 5.685374 6.023662 33 H 3.208292 3.810972 6.127738 4.619746 3.868348 34 H 2.646651 4.575540 5.115134 6.014856 4.133100 35 H 6.382246 4.856900 5.738625 4.878542 6.504967 36 H 6.127438 5.779512 4.325409 6.384904 6.556328 37 H 6.989407 4.637623 5.936478 5.353099 7.577073 38 H 3.679610 5.651651 5.129467 5.596201 3.147045 39 H 4.684178 7.266564 3.374083 7.406547 4.284264 40 H 4.983936 8.500545 2.161516 9.970622 6.271242 41 H 5.760234 9.423687 2.143443 9.829095 5.527624 42 H 1.081255 6.924628 5.119675 8.182854 3.146343 43 H 7.595598 1.080581 9.809716 2.947931 8.457570 44 H 3.131922 8.474920 6.178978 8.491049 1.081304 45 H 9.020314 2.734646 11.339595 2.163448 9.450592 46 H 7.315611 4.032620 8.835652 2.144818 6.981956 47 H 10.746612 5.075064 13.187782 3.407519 10.795542 48 H 9.384222 5.896529 11.128784 3.407726 8.735338 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133306 8.072623 7.511674 8.386584 33 H 5.709759 4.911557 6.804957 6.148345 6.998978 34 H 7.048164 6.464151 8.264025 7.770542 8.588501 35 H 6.211560 4.667535 7.149911 5.852177 7.001065 36 H 7.676294 6.349145 8.732417 7.586822 8.698703 37 H 6.506705 5.546908 7.603077 6.796110 7.734595 38 H 6.924809 5.236886 7.774023 6.310380 7.511393 39 H 8.794845 7.002198 9.678301 8.076353 9.363719 40 H 11.139579 10.224112 12.374197 11.553801 12.569798 41 H 11.209325 9.477709 12.141182 10.556063 11.849049 42 H 9.172724 8.486664 10.285266 9.676579 10.519766 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621296 8.125486 10.326236 8.943052 10.019301 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314878 3.267285 0.000000 34 H 9.949085 2.606439 1.780764 0.000000 35 H 8.242561 3.058884 4.237517 4.730085 0.000000 36 H 9.976730 2.501385 4.709215 4.529978 1.776824 37 H 9.043377 2.479274 4.850792 4.872645 1.774743 38 H 8.676858 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295907 4.523060 4.587541 3.519189 40 H 13.926516 4.492675 6.144100 4.649956 6.461711 41 H 12.992840 5.783568 6.598873 6.127111 5.550934 42 H 11.790314 4.886872 3.595789 2.547121 6.814289 43 H 6.634987 5.148145 4.651364 5.356388 5.914034 44 H 10.994480 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913878 7.067261 6.678370 46 H 4.599323 5.561074 4.424013 5.957812 3.807816 47 H 2.672071 8.952576 7.694221 9.104389 8.170291 48 H 2.674057 8.040050 6.640318 8.296631 6.069024 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807058 0.000000 39 H 3.126646 4.676648 2.427349 0.000000 40 H 4.968830 6.162082 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391018 7.161941 4.508362 5.347405 4.613584 43 H 6.816735 5.600449 6.645077 8.327412 9.339356 44 H 7.239611 8.323977 3.672052 4.670917 7.088261 45 H 7.989388 6.720070 7.451816 9.301078 11.178759 46 H 5.514446 4.931975 4.326741 5.982564 9.464904 47 H 9.719779 8.518035 8.804427 10.736528 13.278708 48 H 7.830859 7.208516 6.397962 8.050642 11.895033 41 42 43 44 45 41 H 0.000000 42 H 6.216479 0.000000 43 H 10.468837 7.588589 0.000000 44 H 5.794839 4.163030 9.281445 0.000000 45 H 11.648707 9.217485 2.264310 10.098748 0.000000 46 H 8.457017 7.930488 4.785619 7.373350 4.294283 47 H 13.193131 11.100789 4.711443 11.255823 2.455789 48 H 10.499109 10.081531 6.340756 8.909032 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757872 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980882566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3212 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1305 821. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000001359 -0.000000903 2 9 0.000000154 -0.000001162 -0.000000340 3 9 -0.000000052 0.000000355 -0.000000143 4 8 -0.000000076 0.000000626 0.000000270 5 7 -0.000000088 -0.000000458 0.000001277 6 7 0.000000026 -0.000000076 -0.000000611 7 7 -0.000000160 0.000000074 0.000001664 8 7 -0.000000174 -0.000000662 0.000002278 9 7 -0.000000141 0.000001388 0.000000064 10 6 -0.000000045 -0.000000014 -0.000000007 11 6 0.000000100 -0.000000220 -0.000000756 12 6 0.000000010 -0.000000651 0.000000577 13 6 -0.000000034 0.000000059 0.000000025 14 6 0.000000066 0.000000467 -0.000001247 15 6 0.000000123 -0.000000438 -0.000000771 16 6 0.000000128 -0.000000472 -0.000000230 17 6 -0.000000071 0.000000753 0.000000139 18 6 0.000000163 -0.000000430 -0.000000583 19 6 0.000000054 -0.000000422 -0.000000248 20 6 -0.000000084 0.000000871 0.000000054 21 6 -0.000000102 -0.000000922 0.000001671 22 6 0.000000169 -0.000001160 -0.000000813 23 6 -0.000000005 0.000000256 -0.000000017 24 6 0.000000043 -0.000000051 -0.000000502 25 6 -0.000000239 0.000000070 0.000002248 26 6 0.000000155 -0.000000373 -0.000000577 27 6 -0.000000004 0.000000683 -0.000000293 28 6 0.000000066 0.000000034 -0.000000591 29 6 0.000000020 0.000001037 -0.000000044 30 6 0.000000003 0.000000704 -0.000000209 31 6 -0.000000322 0.000001019 0.000000046 32 1 0.000000177 -0.000000647 -0.000000956 33 1 0.000000012 -0.000000654 0.000000623 34 1 0.000000089 -0.000001151 0.000000383 35 1 0.000000021 0.000000905 -0.000001092 36 1 0.000000073 0.000000634 -0.000001298 37 1 0.000000164 0.000000304 -0.000001827 38 1 -0.000000163 0.000000660 0.000000762 39 1 -0.000000165 0.000001213 0.000000235 40 1 0.000000141 -0.000000874 -0.000000362 41 1 -0.000000174 0.000001391 0.000000178 42 1 0.000000009 -0.000001449 0.000001471 43 1 0.000000263 -0.000001575 -0.000000860 44 1 -0.000000329 0.000000451 0.000002655 45 1 0.000000177 -0.000000944 -0.000000752 46 1 -0.000000095 0.000000923 -0.000000186 47 1 0.000000047 -0.000000294 -0.000000506 48 1 -0.000000199 0.000001577 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002655 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000028 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -2.27D-12 DEPred=-4.94D-12 R= 4.60D-01 Trust test= 4.60D-01 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.52111011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.101249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721213 2.571828 2 9 0 -3.563311 -1.081522 1.750248 3 9 0 -7.003134 -1.086628 -1.416490 4 8 0 -0.861106 0.263042 -1.266401 5 7 0 -2.108816 2.032589 0.713295 6 7 0 1.543387 -1.030773 0.240098 7 7 0 -1.804699 2.730451 -0.400493 8 7 0 -3.488019 3.731846 0.714527 9 7 0 8.626464 0.976541 -1.667309 10 6 0 -1.548773 -0.219145 -0.143074 11 6 0 -0.888383 -1.573926 0.260459 12 6 0 -1.411891 0.799747 1.011162 13 6 0 -3.027569 -0.455747 -0.472384 14 6 0 -0.801910 -2.522841 -0.936004 15 6 0 0.473213 -1.397025 0.874664 16 6 0 -3.961895 -0.872447 0.475496 17 6 0 -3.506015 -0.265215 -1.770081 18 6 0 2.642923 -0.977229 1.065332 19 6 0 -5.298923 -1.091105 0.190647 20 6 0 -4.839345 -0.472331 -2.107401 21 6 0 -3.115148 2.640383 1.360373 22 6 0 2.394476 -1.319034 2.371417 23 6 0 -5.715832 -0.882095 -1.115306 24 6 0 3.936054 -0.568144 0.499407 25 6 0 -2.661484 3.737624 -0.355444 26 6 0 5.118847 -0.609020 1.251265 27 6 0 3.995124 -0.122764 -0.828472 28 6 0 6.325100 -0.212455 0.699463 29 6 0 5.197006 0.275424 -1.390873 30 6 0 6.371551 0.234014 -0.628617 31 6 0 7.614841 0.643431 -1.202039 32 1 0 -1.536534 -2.017182 1.023375 33 1 0 -0.351236 1.024865 1.150479 34 1 0 -1.821715 0.405569 1.941229 35 1 0 -0.139617 -2.106733 -1.696437 36 1 0 -1.790427 -2.680071 -1.375174 37 1 0 -0.406701 -3.491383 -0.618883 38 1 0 -1.041929 1.220518 -1.327612 39 1 0 -2.795729 0.047154 -2.527372 40 1 0 -5.987949 -1.412763 0.962311 41 1 0 -5.199559 -0.321572 -3.118710 42 1 0 -3.531577 2.262143 2.283755 43 1 0 3.077079 -1.351359 3.208474 44 1 0 -2.680800 4.500115 -1.121899 45 1 0 5.103973 -0.961104 2.277625 46 1 0 3.079680 -0.093646 -1.408922 47 1 0 7.235631 -0.248645 1.288014 48 1 0 5.233746 0.620478 -2.418772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608788 4.267309 6.290361 0.000000 5 N 5.067086 3.590058 6.182221 2.933815 0.000000 6 N 2.560281 5.325550 8.705769 3.118507 4.790270 7 N 5.927934 4.716942 6.528864 2.779977 1.349082 8 N 7.147236 4.924113 6.333637 4.780936 2.188533 9 N 9.349040 12.825986 15.767178 9.522804 11.046662 10 C 3.857068 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665032 2.951953 6.380744 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915711 4.113232 6.383475 2.806031 5.017981 15 C 1.748712 4.142428 7.825694 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453939 17 C 6.246780 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244784 9.960814 4.387878 5.635775 19 C 6.524281 2.333409 2.342486 4.863221 4.495265 20 C 7.390010 4.108629 2.353020 4.132123 4.656903 21 C 5.947508 3.769009 6.059538 4.199095 1.341949 22 C 1.711967 5.994788 10.134955 5.131813 5.853408 23 C 7.483953 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620277 11.117793 5.178966 6.584072 25 C 7.067896 5.335860 6.576409 4.017951 2.086813 26 C 4.704571 8.709311 12.421249 6.546676 7.714053 27 C 4.969550 8.043566 11.056060 4.891176 6.654373 28 C 6.078418 9.981988 13.523433 7.465405 8.727620 29 C 6.287439 9.404844 12.275962 6.059403 7.803216 30 C 6.763994 10.300054 13.462801 7.260781 8.772241 31 C 8.189154 11.689420 14.721559 8.484723 10.007386 32 H 2.771181 2.347685 6.058266 3.301317 4.101744 33 H 3.279864 3.887675 7.436093 2.584889 2.072613 34 H 3.390608 2.298058 6.352010 3.351413 2.058505 35 H 4.375488 4.965115 6.944555 2.514222 5.178662 36 H 4.786869 3.932777 5.450970 3.088266 5.164518 37 H 3.825555 4.624327 7.066254 3.836857 5.931793 38 H 5.200358 4.596735 6.392713 0.976322 2.441927 39 H 6.453546 4.490114 4.496863 2.319358 3.862089 40 H 6.927125 2.570883 2.606848 5.836095 5.194241 41 H 8.345637 5.192454 2.595331 4.753419 5.457016 42 H 5.849626 3.386109 6.079292 4.871491 2.131499 43 H 2.447901 6.803971 11.093740 6.175767 6.676116 44 H 8.004233 6.338984 7.069728 4.613562 3.127904 45 H 4.436945 8.684148 12.658762 7.045624 7.964524 46 H 4.894650 7.421966 10.131594 3.959461 5.995429 47 H 6.780631 10.840871 14.517540 8.505528 9.636027 48 H 7.110598 9.882597 12.395967 6.213127 8.106609 6 7 8 9 10 6 N 0.000000 7 N 5.076106 0.000000 8 N 6.944254 2.253803 0.000000 9 N 7.605097 10.653178 12.650121 0.000000 10 C 3.219785 2.971849 4.484026 10.358012 0.000000 11 C 2.491774 4.450186 5.925834 10.037604 1.560251 12 C 3.560759 2.423776 3.604928 10.391055 1.545683 13 C 4.661751 3.413567 4.376837 11.802363 1.533382 14 C 3.018261 5.374889 7.004323 10.083388 2.548245 15 C 1.296953 4.883746 6.482463 8.864026 2.551787 16 C 5.512587 4.289724 4.634783 12.902603 2.575381 17 C 5.488475 3.707326 4.706389 12.196294 2.545599 18 C 1.375811 5.973013 7.738663 6.862019 4.427782 19 C 6.842755 5.211846 5.178289 14.200126 3.864622 20 C 6.823626 4.730795 5.240655 13.550680 3.840644 21 C 6.036087 2.196824 1.321908 12.239309 3.590374 22 C 2.313000 6.458706 7.928456 7.772944 4.804335 23 C 7.386169 5.372003 5.440579 14.472757 4.330026 24 C 2.450739 6.681826 8.582136 5.392649 5.533345 25 C 6.385392 1.323068 1.352047 11.694544 4.115733 26 C 3.739551 7.862306 9.654499 4.830679 6.823001 27 C 2.824418 6.477805 8.557821 4.833366 5.586936 28 C 4.872929 8.715747 10.576155 3.508789 7.918825 29 C 4.208937 7.485445 9.581713 3.511291 6.878018 30 C 5.066115 8.551918 10.547511 2.591305 7.948122 31 C 6.461058 9.681213 11.682682 1.162248 9.264841 32 H 3.327527 4.963802 6.079062 10.931088 2.143289 33 H 2.940074 2.725270 4.166199 9.409642 2.157530 34 H 4.034951 3.299853 3.917331 11.068514 2.192962 35 H 2.782150 5.277340 7.149374 9.292556 2.821639 36 H 4.055072 5.497632 6.954232 11.043903 2.762720 37 H 3.255041 6.380699 7.965397 10.132108 3.498323 38 H 3.769601 1.929059 4.057149 9.677435 1.932008 39 H 5.258208 3.564525 4.956423 11.492170 2.703830 40 H 7.575522 6.043430 5.725212 15.040105 4.727884 41 H 7.566497 5.313061 5.835518 13.962470 4.710959 42 H 6.385537 3.225927 2.150441 12.848410 3.997224 43 H 3.356522 7.315571 8.669444 7.745195 5.823512 44 H 7.091510 2.102306 2.148093 11.856107 4.950859 45 H 4.102943 8.278263 9.914100 5.632488 7.118238 46 H 2.440834 5.731458 7.891647 5.654987 4.800073 47 H 5.840504 9.667142 11.452941 3.488472 8.900260 48 H 4.838902 7.620049 9.775856 3.493138 7.203217 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899118 3.072683 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834271 4.483827 17 C 3.561996 3.640716 1.396149 3.620047 4.910186 18 C 3.670694 4.427425 5.898389 4.273305 2.218158 19 C 4.437437 4.399725 2.449967 4.852044 5.820568 20 C 4.736071 4.805316 2.440510 4.677354 6.162065 21 C 4.891697 2.531991 3.598984 6.106005 5.423367 22 C 3.911302 4.563765 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183708 6.521458 24 C 4.933953 5.543783 7.032002 5.322551 3.580381 25 C 5.633453 3.472783 4.210945 6.556561 6.140368 26 C 6.164378 6.685268 8.328178 6.595621 4.727017 27 C 5.209634 5.785420 7.039595 5.365022 4.114398 28 C 7.353956 7.809144 9.428936 7.668566 5.973147 29 C 6.571069 7.051397 8.307940 6.635072 5.499451 30 C 7.534305 7.974390 9.425690 7.691116 6.301629 31 C 8.908445 9.295407 10.723874 8.996541 7.712264 32 H 1.094813 2.819711 2.626511 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140379 2.573197 34 H 2.759438 1.090117 2.832221 4.230136 3.107024 35 H 2.161937 4.171018 3.544619 1.090888 2.736751 36 H 2.170837 4.236392 2.700586 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771432 3.741284 39 H 3.746715 3.873323 2.128294 3.621138 4.934114 40 H 5.150160 5.083099 3.426088 5.633017 6.461776 41 H 5.619022 5.714860 3.426162 5.380437 7.020255 42 H 5.078940 2.872484 3.903492 6.380752 5.604765 43 H 4.946233 5.441166 7.184536 5.796173 3.496981 44 H 6.482102 4.455649 5.010258 7.272324 6.979278 45 H 6.352388 6.867387 8.598831 6.902600 4.858216 46 H 4.552317 5.179687 6.189241 4.603410 3.702328 47 H 8.295290 8.715240 10.415141 8.644089 6.871676 48 H 7.033787 7.480713 8.555467 6.964783 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631931 6.808522 0.000000 19 C 1.384411 2.782277 7.990679 0.000000 20 C 2.757058 1.390845 8.142818 2.423865 0.000000 21 C 3.720210 4.288941 6.806581 4.478965 4.968631 22 C 6.648113 7.285488 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903846 7.786317 1.469629 9.254924 9.154903 25 C 4.861511 4.328644 7.237761 5.529098 5.053331 26 C 9.117625 9.145216 2.510049 10.482711 10.510228 27 C 8.097933 7.561350 2.478921 9.399766 8.933403 28 C 10.310578 10.136679 3.778514 11.668283 11.514810 29 C 9.417346 8.728039 3.758380 10.702015 10.089642 30 C 10.451001 9.955826 4.270742 11.774001 11.330044 31 C 11.795458 11.172366 5.699779 13.103950 12.536800 32 H 2.737328 3.840786 4.307101 3.963159 4.805922 33 H 4.134279 4.488498 3.602862 5.466097 5.744432 34 H 2.891725 4.130453 4.755241 4.170797 5.125252 35 H 4.566242 3.837870 4.079911 5.586683 4.992755 36 H 3.377537 2.988431 5.339507 4.157661 3.834863 37 H 4.549275 4.619434 4.296249 5.509130 5.565851 38 H 4.019690 2.911168 4.912679 5.076485 4.230150 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152632 3.865596 8.642469 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644260 4.777215 7.078314 4.329998 5.335715 43 H 7.566088 8.324833 2.218450 8.906875 9.576063 44 H 5.749548 4.879497 7.945269 6.311821 5.509605 45 H 9.243673 9.539396 2.743479 10.610967 10.878277 46 H 7.330849 6.597822 2.663345 8.588046 7.958783 47 H 11.244283 11.168490 4.655468 12.610670 12.545274 48 H 9.755277 8.808444 4.626447 10.985249 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029950 8.838849 0.000000 24 C 7.794572 2.538646 9.791056 0.000000 25 C 2.086570 7.652993 5.590013 7.924514 0.000000 26 C 8.852638 3.030026 11.093489 1.402127 9.055848 27 C 7.936120 3.772589 9.744821 1.401826 7.709526 28 C 9.884016 4.412454 12.195321 2.423650 9.872925 29 C 9.069415 4.954927 10.977514 2.423792 8.649556 30 C 9.987200 5.218169 12.148556 2.801346 9.692556 31 C 11.210997 6.623675 13.417959 4.230403 10.765390 32 H 4.929351 4.213961 4.830002 5.685373 6.023657 33 H 3.208296 3.810969 6.127739 4.619786 3.868348 34 H 2.646650 4.575541 5.115138 6.014887 4.133099 35 H 6.382239 4.856906 5.738609 4.878532 6.504966 36 H 6.127425 5.779514 4.325396 6.384895 6.556326 37 H 6.989399 4.637628 5.936472 5.353076 7.577071 38 H 3.679608 5.651639 5.129466 5.596216 3.147046 39 H 4.684168 7.266556 3.374083 7.406543 4.284258 40 H 4.983917 8.500554 2.161516 9.970632 6.271231 41 H 5.760219 9.423682 2.143443 9.829089 5.527615 42 H 1.081255 6.924638 5.119651 8.182905 3.146343 43 H 7.595602 1.080581 9.809719 2.947932 8.457563 44 H 3.131922 8.474915 6.178969 8.491092 1.081304 45 H 9.020311 2.734645 11.339595 2.163449 9.450578 46 H 7.315723 4.032623 8.835661 2.144818 6.982078 47 H 10.746644 5.075064 13.187782 3.407519 10.795563 48 H 9.384348 5.896531 11.128792 3.407726 8.735479 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511670 8.386582 33 H 5.709776 4.911634 6.804986 6.148424 6.999035 34 H 7.048179 6.464209 8.264050 7.770603 8.588547 35 H 6.211564 4.667502 7.149908 5.852143 7.001046 36 H 7.676295 6.349119 8.732413 7.586793 8.698685 37 H 6.506700 5.546853 7.603062 6.796053 7.734557 38 H 6.924809 5.236932 7.774032 6.310429 7.511423 39 H 8.794838 7.002201 9.678294 8.076357 9.363718 40 H 11.139588 10.224126 12.374207 11.553816 12.569812 41 H 11.209317 9.477706 12.141174 10.556059 11.849043 42 H 9.172755 8.486753 10.285315 9.676678 10.519846 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621313 8.125582 10.326273 8.943165 10.019382 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314939 3.267283 0.000000 34 H 9.949136 2.606435 1.780764 0.000000 35 H 8.242539 3.058884 4.237525 4.730087 0.000000 36 H 9.976709 2.501384 4.709219 4.529976 1.776824 37 H 9.043335 2.479275 4.850796 4.872646 1.774743 38 H 8.676893 4.031684 2.579976 3.457966 3.467102 39 H 10.511519 4.295912 4.523058 4.587544 3.519178 40 H 13.926531 4.492677 6.144101 4.649959 6.461697 41 H 12.992833 5.783573 6.598871 6.127115 5.550917 42 H 11.790404 4.886857 3.595795 2.547120 6.814279 43 H 6.634990 5.148146 4.651357 5.356388 5.914040 44 H 10.994575 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839939 5.913867 7.067256 6.678388 46 H 4.599323 5.561069 4.424114 5.957885 3.807763 47 H 2.672071 8.952576 7.694237 9.104405 8.170294 48 H 2.674057 8.040044 6.640414 8.296705 6.068977 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972041 4.807060 0.000000 39 H 3.126651 4.676648 2.427348 0.000000 40 H 4.968812 6.162075 6.053184 4.949699 0.000000 41 H 4.497179 6.266445 4.782463 2.502806 4.297324 42 H 6.390997 7.161929 4.508359 5.347391 4.613558 43 H 6.816738 5.600455 6.645063 8.327403 9.339366 44 H 7.239612 8.323978 3.672053 4.670913 7.088251 45 H 7.989402 6.720089 7.451800 9.301068 11.178765 46 H 5.514407 4.931900 4.326812 5.982573 9.464920 47 H 9.719780 8.518030 8.804427 10.736519 13.278717 48 H 7.830820 7.208443 6.398029 8.050650 11.895051 41 42 43 44 45 41 H 0.000000 42 H 6.216460 0.000000 43 H 10.468833 7.588599 0.000000 44 H 5.794830 4.163030 9.281436 0.000000 45 H 11.648699 9.217487 2.264305 10.098731 0.000000 46 H 8.457016 7.930594 4.785623 7.373476 4.294284 47 H 13.193122 11.100825 4.711443 11.255843 2.455788 48 H 10.499106 10.081652 6.340761 8.909181 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757881 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6974677540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1450 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000172 -0.000001406 -0.000001053 2 9 0.000000157 -0.000001144 -0.000000375 3 9 0.000000016 0.000000364 -0.000000080 4 8 -0.000000161 0.000000609 0.000000143 5 7 -0.000000193 -0.000000651 0.000001295 6 7 0.000000196 -0.000000004 -0.000000641 7 7 -0.000000070 0.000000158 0.000001578 8 7 -0.000000104 -0.000000482 0.000002264 9 7 -0.000000099 0.000001423 0.000000038 10 6 0.000000115 -0.000000072 0.000000102 11 6 0.000000031 -0.000000073 -0.000000675 12 6 -0.000000017 -0.000000560 0.000000540 13 6 0.000000003 0.000000123 -0.000000183 14 6 0.000000151 0.000000363 -0.000001343 15 6 0.000000137 -0.000000543 -0.000000573 16 6 -0.000000080 -0.000000582 0.000000024 17 6 -0.000000098 0.000000750 0.000000107 18 6 -0.000000066 -0.000000482 -0.000000753 19 6 0.000000187 -0.000000389 -0.000000153 20 6 -0.000000199 0.000000828 0.000000151 21 6 0.000000051 -0.000001001 0.000001756 22 6 0.000000311 -0.000001140 -0.000000718 23 6 -0.000000011 0.000000323 -0.000000301 24 6 0.000000118 -0.000000044 -0.000000470 25 6 -0.000000426 0.000000028 0.000002251 26 6 0.000000153 -0.000000430 -0.000000560 27 6 -0.000000093 0.000000720 -0.000000316 28 6 0.000000031 -0.000000074 -0.000000308 29 6 -0.000000109 0.000001045 -0.000000094 30 6 0.000000015 0.000000744 -0.000000310 31 6 -0.000000228 0.000001045 0.000000022 32 1 0.000000177 -0.000000644 -0.000000972 33 1 -0.000000022 -0.000000628 0.000000658 34 1 0.000000073 -0.000001220 0.000000367 35 1 0.000000012 0.000000922 -0.000001069 36 1 0.000000063 0.000000652 -0.000001285 37 1 0.000000137 0.000000336 -0.000001800 38 1 -0.000000108 0.000000662 0.000000807 39 1 -0.000000126 0.000001193 0.000000264 40 1 0.000000112 -0.000000878 -0.000000373 41 1 -0.000000172 0.000001387 0.000000189 42 1 -0.000000020 -0.000001419 0.000001478 43 1 0.000000285 -0.000001542 -0.000000854 44 1 -0.000000295 0.000000430 0.000002626 45 1 0.000000166 -0.000000959 -0.000000793 46 1 -0.000000066 0.000000933 -0.000000160 47 1 0.000000093 -0.000000292 -0.000000519 48 1 -0.000000196 0.000001622 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002626 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000039 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= -2.73D-12 DEPred=-1.10D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.28278394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.399647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721293 2.571812 2 9 0 -3.563297 -1.081499 1.750265 3 9 0 -7.003161 -1.086593 -1.416428 4 8 0 -0.861112 0.262985 -1.266437 5 7 0 -2.108765 2.032585 0.713247 6 7 0 1.543373 -1.030791 0.240098 7 7 0 -1.804653 2.730419 -0.400560 8 7 0 -3.487914 3.731886 0.714484 9 7 0 8.626421 0.976680 -1.667254 10 6 0 -1.548771 -0.219175 -0.143093 11 6 0 -0.888395 -1.573958 0.260454 12 6 0 -1.411861 0.799733 1.011126 13 6 0 -3.027574 -0.455761 -0.472381 14 6 0 -0.801931 -2.522886 -0.935999 15 6 0 0.473203 -1.397065 0.874659 16 6 0 -3.961895 -0.872435 0.475516 17 6 0 -3.506034 -0.265240 -1.770075 18 6 0 2.642910 -0.977260 1.065330 19 6 0 -5.298929 -1.091075 0.190687 20 6 0 -4.839371 -0.472339 -2.107376 21 6 0 -3.115061 2.640423 1.360340 22 6 0 2.394469 -1.319098 2.371408 23 6 0 -5.715852 -0.882076 -1.115264 24 6 0 3.936036 -0.568145 0.499415 25 6 0 -2.661406 3.737619 -0.355509 26 6 0 5.118837 -0.609069 1.251257 27 6 0 3.995092 -0.122684 -0.828438 28 6 0 6.325084 -0.212469 0.699467 29 6 0 5.196967 0.275539 -1.390827 30 6 0 6.371520 0.234083 -0.628585 31 6 0 7.614804 0.643538 -1.201993 32 1 0 -1.536550 -2.017198 1.023375 33 1 0 -0.351201 1.024833 1.150433 34 1 0 -1.821686 0.405575 1.941200 35 1 0 -0.139629 -2.106795 -1.696433 36 1 0 -1.790450 -2.680105 -1.375170 37 1 0 -0.406739 -3.491431 -0.618866 38 1 0 -1.041918 1.220463 -1.327659 39 1 0 -2.795752 0.047109 -2.527379 40 1 0 -5.987952 -1.412713 0.962363 41 1 0 -5.199596 -0.321587 -3.118682 42 1 0 -3.531479 2.262213 2.283739 43 1 0 3.077075 -1.351432 3.208463 44 1 0 -2.680717 4.500095 -1.121978 45 1 0 5.103973 -0.961220 2.277594 46 1 0 3.079641 -0.093530 -1.408876 47 1 0 7.235621 -0.248696 1.288006 48 1 0 5.233697 0.620657 -2.418704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608815 4.267310 6.290360 0.000000 5 N 5.067123 3.590068 6.182224 2.933815 0.000000 6 N 2.560281 5.325529 8.705770 3.118501 4.790225 7 N 5.927973 4.716948 6.528863 2.779972 1.349082 8 N 7.147270 4.924144 6.333678 4.780943 2.188533 9 N 9.349038 12.825941 15.767176 9.522778 11.046535 10 C 3.857087 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359231 2.388828 3.834250 12 C 3.665066 2.951955 6.380742 2.403896 1.447180 13 C 5.008229 2.370381 4.134545 2.416750 2.905476 14 C 3.915692 4.113241 6.383494 2.806023 5.017981 15 C 1.748711 4.142415 7.825693 3.020009 4.295941 16 C 5.219829 1.351878 3.588121 3.733422 3.453946 17 C 6.246788 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244759 9.960811 4.387883 5.635738 19 C 6.524274 2.333409 2.342486 4.863220 4.495272 20 C 7.390013 4.108629 2.353020 4.132122 4.656905 21 C 5.947539 3.769039 6.059571 4.199102 1.341949 22 C 1.711967 5.994769 10.134950 5.131833 5.853409 23 C 7.483950 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620247 11.117790 5.178961 6.584006 25 C 7.067934 5.335877 6.576428 4.017951 2.086814 26 C 4.704570 8.709285 12.421248 6.546682 7.714014 27 C 4.969549 8.043524 11.056057 4.891145 6.654250 28 C 6.078417 9.981957 13.523432 7.465403 8.727558 29 C 6.287438 9.404799 12.275960 6.059369 7.803080 30 C 6.763992 10.300014 13.462800 7.260761 8.772135 31 C 8.189152 11.689377 14.721557 8.484699 10.007267 32 H 2.771177 2.347681 6.058258 3.301317 4.101750 33 H 3.279904 3.887672 7.436092 2.584895 2.072613 34 H 3.390639 2.298054 6.352000 3.351414 2.058506 35 H 4.375469 4.965125 6.944586 2.514218 5.178660 36 H 4.786854 3.932795 5.450994 3.088247 5.164519 37 H 3.825524 4.624329 7.066267 3.836853 5.931793 38 H 5.200390 4.596738 6.392715 0.976322 2.441925 39 H 6.453559 4.490113 4.496863 2.319355 3.862088 40 H 6.927114 2.570884 2.606847 5.836095 5.194249 41 H 8.345642 5.192454 2.595332 4.753418 5.457017 42 H 5.849653 3.386151 6.079335 4.871502 2.131500 43 H 2.447903 6.803951 11.093733 6.175790 6.676122 44 H 8.004272 6.339000 7.069746 4.613560 3.127905 45 H 4.436944 8.684130 12.658760 7.045642 7.964524 46 H 4.894649 7.421920 10.131591 3.959410 5.995276 47 H 6.780631 10.840843 14.517539 8.505532 9.635982 48 H 7.110597 9.882548 12.395965 6.213078 8.106442 6 7 8 9 10 6 N 0.000000 7 N 5.076063 0.000000 8 N 6.944205 2.253803 0.000000 9 N 7.605097 10.653047 12.649939 0.000000 10 C 3.219769 2.971845 4.484037 10.357976 0.000000 11 C 2.491775 4.450182 5.925843 10.037606 1.560251 12 C 3.560718 2.423776 3.604929 10.390964 1.545683 13 C 4.661743 3.413566 4.376865 11.802340 1.533383 14 C 3.018278 5.374882 7.004339 10.083428 2.548245 15 C 1.296954 4.883742 6.482456 8.864026 2.551788 16 C 5.512574 4.289727 4.634817 12.902573 2.575382 17 C 5.488477 3.707322 4.706418 12.196287 2.545599 18 C 1.375811 5.972984 7.738614 6.862019 4.427772 19 C 6.842746 5.211847 5.178329 14.200103 3.864623 20 C 6.823630 4.730791 5.240690 13.550680 3.840645 21 C 6.036038 2.196824 1.321908 12.239149 3.590386 22 C 2.313000 6.458717 7.928447 7.772941 4.804341 23 C 7.386168 5.372002 5.440619 14.472749 4.330026 24 C 2.450739 6.681765 8.582048 5.392648 5.533327 25 C 6.385346 1.323068 1.352047 11.694379 4.115737 26 C 3.739550 7.862276 9.654438 4.830678 6.822992 27 C 2.824421 6.477678 8.557669 4.833366 5.586897 28 C 4.872928 8.715691 10.576062 3.508789 7.918809 29 C 4.208939 7.485302 9.581536 3.511291 6.877977 30 C 5.066115 8.551812 10.547365 2.591305 7.948091 31 C 6.461059 9.681092 11.682513 1.162248 9.264807 32 H 3.327529 4.963803 6.079079 10.931092 2.143288 33 H 2.940019 2.725275 4.166192 9.409537 2.157531 34 H 4.034913 3.299853 3.917332 11.068426 2.192960 35 H 2.782163 5.277331 7.149386 9.292594 2.821641 36 H 4.055084 5.497621 6.954255 11.043939 2.762717 37 H 3.255074 6.380692 7.965411 10.132182 3.498323 38 H 3.769580 1.929052 4.057152 9.677372 1.932008 39 H 5.258212 3.564518 4.956445 11.492169 2.703828 40 H 7.575512 6.043433 5.725254 15.040079 4.727885 41 H 7.566505 5.313056 5.835551 13.962482 4.710960 42 H 6.385489 3.225927 2.150441 12.848248 3.997240 43 H 3.356523 7.315588 8.669437 7.745190 5.823520 44 H 7.091466 2.102305 2.148093 11.855933 4.950861 45 H 4.102938 8.278274 9.914085 5.632488 7.118241 46 H 2.440839 5.731293 7.891467 5.654987 4.800020 47 H 5.840503 9.667106 11.452867 3.488471 8.900250 48 H 4.838905 7.619867 9.775638 3.493137 7.203166 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072692 0.000000 15 C 1.504156 2.897932 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834284 4.483820 17 C 3.561997 3.640715 1.396149 3.620058 4.910191 18 C 3.670694 4.427394 5.898382 4.273314 2.218158 19 C 4.437438 4.399724 2.449967 4.852061 5.820563 20 C 4.736074 4.805314 2.440510 4.677370 6.162069 21 C 4.891706 2.531991 3.599010 6.106021 5.423360 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086684 2.796763 5.183726 6.521458 24 C 4.933954 5.543730 7.031990 5.322571 3.580382 25 C 5.633456 3.472783 4.210958 6.556564 6.140364 26 C 6.164376 6.685238 8.328172 6.595626 4.727016 27 C 5.209638 5.785325 7.039571 5.365069 4.114400 28 C 7.353956 7.809098 9.428925 7.668580 5.973146 29 C 6.571073 7.051296 8.307914 6.635122 5.499453 30 C 7.534306 7.974311 9.425670 7.691150 6.301630 31 C 8.908447 9.295320 10.723852 8.996579 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140370 2.573186 34 H 2.759436 1.090117 2.832215 4.230137 3.107014 35 H 2.161937 4.171013 3.544636 1.090888 2.736748 36 H 2.170837 4.236391 2.700595 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735701 3.771426 3.741290 39 H 3.746716 3.873320 2.128294 3.621144 4.934122 40 H 5.150161 5.083099 3.426089 5.633034 6.461769 41 H 5.619025 5.714858 3.426162 5.380453 7.020261 42 H 5.078955 2.872486 3.903524 6.380777 5.604757 43 H 4.946233 5.441172 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010269 7.272323 6.979274 45 H 6.352383 6.867386 8.598832 6.902585 4.858212 46 H 4.552323 5.179568 6.189210 4.603476 3.702331 47 H 8.295289 8.715206 10.415134 8.644096 6.871675 48 H 7.033793 7.480591 8.555434 6.964847 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631917 6.808525 0.000000 19 C 1.384410 2.782277 7.990668 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720243 4.288966 6.806533 4.479000 4.968660 22 C 6.648104 7.285495 1.372740 7.999745 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903827 7.786318 1.469629 9.254910 9.154906 25 C 4.861529 4.328657 7.237723 5.529117 5.053347 26 C 9.117611 9.145221 2.510049 10.482699 10.510234 27 C 8.097905 7.561342 2.478922 9.399746 8.933402 28 C 10.310560 10.136681 3.778513 11.668268 11.514815 29 C 9.417316 8.728030 3.758380 10.701994 10.089641 30 C 10.450976 9.955823 4.270741 11.773982 11.330046 31 C 11.795430 11.172360 5.699778 13.103929 12.536801 32 H 2.737322 3.840780 4.307102 3.963151 4.805915 33 H 4.134277 4.488499 3.602821 5.466095 5.744433 34 H 2.891718 4.130446 4.755208 4.170788 5.125244 35 H 4.566259 3.837894 4.079915 5.586706 4.992785 36 H 3.377557 2.988437 5.339514 4.157686 3.834877 37 H 4.549280 4.619440 4.296270 5.509139 5.565861 38 H 4.019693 2.911170 4.912671 5.076488 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642453 1.083369 3.409815 41 H 3.841041 2.165656 8.912955 3.399102 1.084079 42 H 3.644303 4.777245 7.078262 4.330045 5.335752 43 H 7.566078 8.324841 2.218450 8.906863 9.576067 44 H 5.749564 4.879508 7.945234 6.311839 5.509619 45 H 9.243664 9.539404 2.743478 10.610957 10.878284 46 H 7.330816 6.597808 2.663345 8.588023 7.958779 47 H 11.244268 11.168495 4.655468 12.610657 12.545281 48 H 9.755242 8.808430 4.626447 10.985225 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029983 8.838846 0.000000 24 C 7.794489 2.538645 9.791052 0.000000 25 C 2.086570 7.652995 5.590031 7.924439 0.000000 26 C 8.852580 3.030026 11.093487 1.402127 9.055803 27 C 7.935980 3.772587 9.744813 1.401826 7.709382 28 C 9.883930 4.412453 12.195318 2.423649 9.872850 29 C 9.069256 4.954924 10.977506 2.423791 8.649388 30 C 9.987067 5.218167 12.148549 2.801345 9.692425 31 C 11.210847 6.623672 13.417951 4.230402 10.765239 32 H 4.929369 4.213960 4.829994 5.685375 6.023665 33 H 3.208288 3.810971 6.127738 4.619719 3.868348 34 H 2.646651 4.575538 5.115129 6.014835 4.133100 35 H 6.382251 4.856897 5.738637 4.878549 6.504968 36 H 6.127449 5.779511 4.325419 6.384911 6.556330 37 H 6.989413 4.637622 5.936483 5.353116 7.577074 38 H 3.679611 5.651657 5.129468 5.596190 3.147045 39 H 4.684185 7.266569 3.374083 7.406550 4.284266 40 H 4.983954 8.500539 2.161516 9.970614 6.271252 41 H 5.760245 9.423691 2.143443 9.829099 5.527629 42 H 1.081255 6.924618 5.119694 8.182819 3.146343 43 H 7.595592 1.080581 9.809714 2.947931 8.457571 44 H 3.131922 8.474920 6.178986 8.491018 1.081304 45 H 9.020294 2.734646 11.339593 2.163448 9.450578 46 H 7.315558 4.032620 8.835651 2.144818 6.981899 47 H 10.746574 5.075064 13.187780 3.407519 10.795508 48 H 9.384156 5.896528 11.128782 3.407725 8.735266 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429057 32 H 6.806536 6.133307 8.072624 7.511676 8.386586 33 H 5.709739 4.911516 6.804930 6.148302 6.998941 34 H 7.048148 6.464121 8.264003 7.770509 8.588471 35 H 6.211563 4.667550 7.149918 5.852194 7.001077 36 H 7.676298 6.349158 8.732424 7.586836 8.698715 37 H 6.506716 5.546935 7.603094 6.796140 7.734620 38 H 6.924803 5.236863 7.774011 6.310354 7.511373 39 H 8.794849 7.002199 9.678304 8.076354 9.363720 40 H 11.139572 10.224104 12.374189 11.553792 12.569789 41 H 11.209329 9.477714 12.141187 10.556068 11.849054 42 H 9.172690 8.486616 10.285222 9.676522 10.519712 43 H 2.924132 4.318466 4.259326 5.319253 5.300016 44 H 9.621270 8.125434 10.326198 8.942990 10.019246 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314838 3.267285 0.000000 34 H 9.949052 2.606441 1.780764 0.000000 35 H 8.242575 3.058884 4.237512 4.730084 0.000000 36 H 9.976743 2.501386 4.709212 4.529979 1.776824 37 H 9.043404 2.479272 4.850788 4.872645 1.774744 38 H 8.676835 4.031684 2.579981 3.457965 3.467098 39 H 10.511520 4.295905 4.523060 4.587537 3.519199 40 H 13.926506 4.492672 6.144100 4.649953 6.461720 41 H 12.992845 5.783566 6.598873 6.127107 5.550948 42 H 11.790253 4.886883 3.595783 2.547122 6.814297 43 H 6.634984 5.148145 4.651366 5.356388 5.914031 44 H 10.994416 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913867 7.067252 6.678368 46 H 4.599323 5.561076 4.423967 5.957779 3.807837 47 H 2.672070 8.952576 7.694198 9.104370 8.170295 48 H 2.674057 8.040052 6.640270 8.296593 6.069045 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972026 4.807056 0.000000 39 H 3.126645 4.676652 2.427349 0.000000 40 H 4.968840 6.162085 6.053187 4.949699 0.000000 41 H 4.497190 6.266456 4.782465 2.502807 4.297323 42 H 6.391034 7.161951 4.508364 5.347414 4.613608 43 H 6.816734 5.600446 6.645084 8.327418 9.339348 44 H 7.239611 8.323977 3.672050 4.670918 7.088271 45 H 7.989388 6.720074 7.451816 9.301083 11.178751 46 H 5.514462 4.932007 4.326711 5.982564 9.464896 47 H 9.719785 8.518049 8.804419 10.736531 13.278699 48 H 7.830877 7.208551 6.397929 8.050641 11.895025 41 42 43 44 45 41 H 0.000000 42 H 6.216493 0.000000 43 H 10.468840 7.588579 0.000000 44 H 5.794843 4.163030 9.281447 0.000000 45 H 11.648710 9.217461 2.264309 10.098735 0.000000 46 H 8.457022 7.930438 4.785618 7.373292 4.294283 47 H 13.193136 11.100747 4.711442 11.255790 2.455789 48 H 10.499114 10.081468 6.340754 8.908955 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757866 0.0627448 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984866676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000320 -0.000001353 -0.000000741 2 9 0.000000184 -0.000001201 -0.000000152 3 9 -0.000000074 0.000000360 -0.000000181 4 8 -0.000000040 0.000000660 0.000000375 5 7 -0.000000042 -0.000000237 0.000001296 6 7 -0.000000095 -0.000000183 -0.000000511 7 7 -0.000000327 0.000000048 0.000001653 8 7 -0.000000356 -0.000000847 0.000002412 9 7 -0.000000258 0.000001323 0.000000124 10 6 -0.000000115 0.000000039 -0.000000054 11 6 0.000000216 -0.000000388 -0.000000880 12 6 0.000000094 -0.000000785 0.000000602 13 6 0.000000010 0.000000030 0.000000158 14 6 -0.000000006 0.000000603 -0.000001193 15 6 0.000000146 -0.000000212 -0.000000970 16 6 0.000000257 -0.000000353 -0.000000575 17 6 -0.000000086 0.000000765 0.000000141 18 6 0.000000332 -0.000000337 -0.000000569 19 6 -0.000000178 -0.000000450 -0.000000386 20 6 0.000000021 0.000000888 0.000000009 21 6 -0.000000233 -0.000000806 0.000001576 22 6 0.000000084 -0.000001158 -0.000000882 23 6 -0.000000001 0.000000196 0.000000238 24 6 -0.000000020 -0.000000073 -0.000000530 25 6 0.000000151 0.000000009 0.000002184 26 6 -0.000000001 -0.000000346 -0.000000607 27 6 -0.000000020 0.000000578 -0.000000117 28 6 0.000000059 0.000000039 -0.000000600 29 6 -0.000000114 0.000001044 -0.000000119 30 6 -0.000000130 0.000000645 -0.000000057 31 6 0.000000117 0.000001171 -0.000000176 32 1 0.000000165 -0.000000692 -0.000000909 33 1 0.000000028 -0.000000681 0.000000595 34 1 0.000000105 -0.000001085 0.000000380 35 1 0.000000002 0.000000871 -0.000001081 36 1 0.000000073 0.000000611 -0.000001318 37 1 0.000000191 0.000000249 -0.000001850 38 1 -0.000000195 0.000000651 0.000000743 39 1 -0.000000200 0.000001211 0.000000220 40 1 0.000000177 -0.000000864 -0.000000347 41 1 -0.000000164 0.000001389 0.000000179 42 1 0.000000038 -0.000001469 0.000001464 43 1 0.000000240 -0.000001622 -0.000000868 44 1 -0.000000389 0.000000501 0.000002669 45 1 0.000000211 -0.000000955 -0.000000743 46 1 -0.000000100 0.000000934 -0.000000203 47 1 0.000000091 -0.000000299 -0.000000489 48 1 -0.000000166 0.000001583 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000734 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 0.000000059 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -5.46D-12 DEPred=-2.40D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-7.11508813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41588 0.58412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 -0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 0.00000 2.61875 R37 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 -0.00000 0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96778 -0.00000 -0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 -0.00000 0.00000 1.87442 A21 1.94465 -0.00000 -0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 0.00000 2.10488 A29 2.02965 -0.00000 -0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 -0.00000 0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A38 2.18997 -0.00000 -0.00000 0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 -0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 -0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 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0.00000 2.10878 A73 2.07147 -0.00000 -0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 -0.00000 0.00000 0.00000 2.09209 A79 2.10066 0.00000 0.00000 -0.00000 0.00000 2.10066 A80 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 -0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00000 0.00000 3.13259 D5 -2.79617 -0.00000 -0.00000 0.00000 -0.00000 -2.79617 D6 -0.71618 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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 0.000038 0.000004 NO Predicted change in Energy=-3.169847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721243 2.571822 2 9 0 -3.563306 -1.081512 1.750255 3 9 0 -7.003144 -1.086615 -1.416466 4 8 0 -0.861108 0.263019 -1.266415 5 7 0 -2.108797 2.032588 0.713275 6 7 0 1.543382 -1.030780 0.240099 7 7 0 -1.804682 2.730439 -0.400520 8 7 0 -3.487980 3.731861 0.714509 9 7 0 8.626448 0.976594 -1.667288 10 6 0 -1.548772 -0.219157 -0.143081 11 6 0 -0.888388 -1.573938 0.260458 12 6 0 -1.411880 0.799742 1.011147 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801918 -2.522858 -0.936001 15 6 0 0.473209 -1.397040 0.874663 16 6 0 -3.961895 -0.872442 0.475504 17 6 0 -3.506022 -0.265226 -1.770079 18 6 0 2.642918 -0.977240 1.065332 19 6 0 -5.298926 -1.091093 0.190663 20 6 0 -4.839355 -0.472335 -2.107392 21 6 0 -3.115115 2.640399 1.360359 22 6 0 2.394474 -1.319057 2.371414 23 6 0 -5.715840 -0.882089 -1.115290 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661455 3.737622 -0.355470 26 6 0 5.118844 -0.609044 1.251260 27 6 0 3.995111 -0.122729 -0.828457 28 6 0 6.325095 -0.212466 0.699463 29 6 0 5.196990 0.275474 -1.390854 30 6 0 6.371539 0.234041 -0.628604 31 6 0 7.614827 0.643472 -1.202021 32 1 0 -1.536540 -2.017188 1.023376 33 1 0 -0.351223 1.024854 1.150461 34 1 0 -1.821704 0.405572 1.941217 35 1 0 -0.139622 -2.106757 -1.696434 36 1 0 -1.790436 -2.680085 -1.375171 37 1 0 -0.406715 -3.491402 -0.618875 38 1 0 -1.041925 1.220496 -1.327631 39 1 0 -2.795738 0.047135 -2.527375 40 1 0 -5.987951 -1.412743 0.962332 41 1 0 -5.199573 -0.321580 -3.118699 42 1 0 -3.531540 2.262171 2.283748 43 1 0 3.077078 -1.351385 3.208470 44 1 0 -2.680769 4.500107 -1.121931 45 1 0 5.103974 -0.961158 2.277610 46 1 0 3.079664 -0.093593 -1.408901 47 1 0 7.235629 -0.248674 1.288008 48 1 0 5.233726 0.620556 -2.418743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608798 4.267310 6.290360 0.000000 5 N 5.067101 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790253 7 N 5.927949 4.716944 6.528863 2.779975 1.349082 8 N 7.147250 4.924125 6.333652 4.780939 2.188533 9 N 9.349039 12.825969 15.767177 9.522794 11.046614 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665045 2.951954 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915703 4.113236 6.383482 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020002 4.295945 16 C 5.219832 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244775 9.960813 4.387880 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947520 3.769020 6.059550 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131821 5.853409 23 C 7.483952 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620266 11.117792 5.178965 6.584048 25 C 7.067911 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546679 7.714041 27 C 4.969550 8.043549 11.056059 4.891163 6.654323 28 C 6.078417 9.981977 13.523433 7.465405 8.727599 29 C 6.287439 9.404826 12.275961 6.059389 7.803162 30 C 6.763993 10.300039 13.462801 7.260774 8.772201 31 C 8.189153 11.689404 14.721558 8.484714 10.007340 32 H 2.771179 2.347684 6.058263 3.301317 4.101746 33 H 3.279880 3.887674 7.436092 2.584892 2.072613 34 H 3.390620 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965119 6.944567 2.514220 5.178661 36 H 4.786863 3.932784 5.450979 3.088259 5.164518 37 H 3.825543 4.624328 7.066260 3.836856 5.931793 38 H 5.200370 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862088 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849637 3.386124 6.079308 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175776 6.676119 44 H 8.004249 6.338990 7.069734 4.613562 3.127904 45 H 4.436945 8.684143 12.658762 7.045632 7.964529 46 H 4.894650 7.421947 10.131592 3.959439 5.995365 47 H 6.780631 10.840862 14.517540 8.505531 9.636014 48 H 7.110597 9.882578 12.395966 6.213107 8.106541 6 7 8 9 10 6 N 0.000000 7 N 5.076090 0.000000 8 N 6.944236 2.253803 0.000000 9 N 7.605097 10.653128 12.650052 0.000000 10 C 3.219779 2.971847 4.484030 10.357999 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560744 2.423776 3.604928 10.391021 1.545683 13 C 4.661748 3.413566 4.376848 11.802354 1.533383 14 C 3.018268 5.374886 7.004329 10.083404 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289725 4.634795 12.902592 2.575382 17 C 5.488476 3.707324 4.706400 12.196291 2.545599 18 C 1.375811 5.973002 7.738645 6.862019 4.427778 19 C 6.842752 5.211846 5.178303 14.200117 3.864622 20 C 6.823628 4.730794 5.240668 13.550680 3.840644 21 C 6.036069 2.196824 1.321908 12.239248 3.590378 22 C 2.313000 6.458711 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440593 14.472755 4.330026 24 C 2.450739 6.681803 8.582103 5.392648 5.533338 25 C 6.385375 1.323068 1.352047 11.694481 4.115734 26 C 3.739551 7.862298 9.654479 4.830679 6.822998 27 C 2.824419 6.477753 8.557760 4.833366 5.586920 28 C 4.872929 8.715728 10.576123 3.508789 7.918820 29 C 4.208938 7.485387 9.581642 3.511291 6.878002 30 C 5.066115 8.551878 10.547455 2.591305 7.948110 31 C 6.461059 9.681166 11.682617 1.162248 9.264828 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940054 2.725272 4.166196 9.409602 2.157531 34 H 4.034937 3.299853 3.917332 11.068480 2.192961 35 H 2.782155 5.277337 7.149378 9.292571 2.821639 36 H 4.055076 5.497628 6.954241 11.043917 2.762719 37 H 3.255054 6.380697 7.965402 10.132137 3.498323 38 H 3.769593 1.929056 4.057150 9.677411 1.932008 39 H 5.258209 3.564523 4.956432 11.492170 2.703829 40 H 7.575519 6.043431 5.725227 15.040095 4.727884 41 H 7.566500 5.313059 5.835530 13.962475 4.710960 42 H 6.385519 3.225927 2.150441 12.848348 3.997230 43 H 3.356522 7.315578 8.669442 7.745193 5.823515 44 H 7.091494 2.102306 2.148093 11.856041 4.950860 45 H 4.102940 8.278273 9.914101 5.632488 7.118241 46 H 2.440836 5.731389 7.891572 5.654987 4.800051 47 H 5.840503 9.667133 11.452918 3.488472 8.900258 48 H 4.838903 7.619974 9.775767 3.493138 7.203196 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483824 17 C 3.561996 3.640715 1.396149 3.620051 4.910188 18 C 3.670694 4.427413 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852051 5.820567 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183126 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543763 7.031998 5.322558 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685259 8.328176 6.595621 4.727017 27 C 5.209636 5.785382 7.039585 5.365042 4.114399 28 C 7.353956 7.809128 9.428932 7.668570 5.973146 29 C 6.571071 7.051356 8.307929 6.635092 5.499452 30 C 7.534305 7.974360 9.425683 7.691130 6.301630 31 C 8.908446 9.295374 10.723866 8.996556 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903504 6.380762 5.604762 43 H 4.946233 5.441169 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352386 6.867390 8.598833 6.902591 4.858214 46 H 4.552320 5.179637 6.189228 4.603438 3.702330 47 H 8.295290 8.715230 10.415139 8.644090 6.871675 48 H 7.033789 7.480663 8.555453 6.964810 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806563 4.478978 4.968642 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903839 7.786317 1.469629 9.254919 9.154904 25 C 4.861518 4.328649 7.237747 5.529105 5.053337 26 C 9.117620 9.145218 2.510049 10.482708 10.510231 27 C 8.097922 7.561346 2.478921 9.399758 8.933403 28 C 10.310572 10.136680 3.778513 11.668278 11.514812 29 C 9.417334 8.728035 3.758380 10.702007 10.089641 30 C 10.450992 9.955825 4.270742 11.773994 11.330045 31 C 11.795448 11.172364 5.699779 13.103942 12.536801 32 H 2.737326 3.840784 4.307101 3.963156 4.805919 33 H 4.134278 4.488499 3.602847 5.466096 5.744433 34 H 2.891722 4.130450 4.755229 4.170793 5.125248 35 H 4.566249 3.837879 4.079913 5.586692 4.992766 36 H 3.377545 2.988433 5.339510 4.157671 3.834868 37 H 4.549277 4.619436 4.296257 5.509134 5.565855 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644276 4.777226 7.078295 4.330016 5.335729 43 H 7.566084 8.324836 2.218450 8.906871 9.576065 44 H 5.749554 4.879502 7.945256 6.311827 5.509610 45 H 9.243671 9.539400 2.743479 10.610964 10.878280 46 H 7.330835 6.597815 2.663345 8.588036 7.958781 47 H 11.244278 11.168493 4.655468 12.610666 12.545278 48 H 9.755263 8.808437 4.626447 10.985239 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794541 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590020 7.924486 0.000000 26 C 8.852619 3.030026 11.093489 1.402127 9.055834 27 C 7.936064 3.772588 9.744817 1.401826 7.709468 28 C 9.883986 4.412454 12.195320 2.423649 9.872900 29 C 9.069352 4.954926 10.977511 2.423791 8.649488 30 C 9.987149 5.218168 12.148553 2.801346 9.692506 31 C 11.210940 6.623674 13.417956 4.230402 10.765332 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619761 3.868348 34 H 2.646651 4.575540 5.115135 6.014868 4.133100 35 H 6.382244 4.856902 5.738620 4.878539 6.504967 36 H 6.127434 5.779513 4.325405 6.384901 6.556327 37 H 6.989404 4.637625 5.936476 5.353091 7.577072 38 H 3.679610 5.651646 5.129467 5.596206 3.147045 39 H 4.684175 7.266561 3.374083 7.406546 4.284262 40 H 4.983930 8.500548 2.161516 9.970626 6.271239 41 H 5.760229 9.423686 2.143443 9.829093 5.527621 42 H 1.081255 6.924631 5.119667 8.182873 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457566 44 H 3.131922 8.474917 6.178975 8.491064 1.081304 45 H 9.020310 2.734646 11.339595 2.163448 9.450584 46 H 7.315654 4.032621 8.835656 2.144818 6.982003 47 H 10.746622 5.075064 13.187782 3.407519 10.795547 48 H 9.384270 5.896529 11.128788 3.407726 8.735392 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709765 4.911586 6.804967 6.148375 6.998999 34 H 7.048169 6.464173 8.264034 7.770566 8.588518 35 H 6.211562 4.667522 7.149911 5.852164 7.001058 36 H 7.676295 6.349135 8.732416 7.586811 8.698697 37 H 6.506704 5.546887 7.603072 6.796088 7.734581 38 H 6.924808 5.236903 7.774025 6.310398 7.511403 39 H 8.794842 7.002199 9.678298 8.076355 9.363719 40 H 11.139582 10.224117 12.374201 11.553807 12.569804 41 H 11.209322 9.477709 12.141179 10.556062 11.849047 42 H 9.172734 8.486698 10.285282 9.676616 10.519795 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125522 10.326248 8.943094 10.019330 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314901 3.267284 0.000000 34 H 9.949104 2.606437 1.780764 0.000000 35 H 8.242553 3.058884 4.237520 4.730086 0.000000 36 H 9.976722 2.501384 4.709217 4.529977 1.776824 37 H 9.043361 2.479274 4.850793 4.872645 1.774743 38 H 8.676871 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295909 4.523059 4.587541 3.519185 40 H 13.926522 4.492676 6.144100 4.649957 6.461706 41 H 12.992838 5.783570 6.598872 6.127112 5.550928 42 H 11.790346 4.886867 3.595791 2.547121 6.814286 43 H 6.634988 5.148145 4.651361 5.356388 5.914037 44 H 10.994514 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839937 5.913872 7.067258 6.678377 46 H 4.599323 5.561072 4.424052 5.957841 3.807795 47 H 2.672071 8.952576 7.694226 9.104394 8.170293 48 H 2.674057 8.040048 6.640356 8.296660 6.069006 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126649 4.676649 2.427349 0.000000 40 H 4.968823 6.162080 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391011 7.161937 4.508361 5.347400 4.613576 43 H 6.816737 5.600451 6.645071 8.327409 9.339360 44 H 7.239612 8.323978 3.672052 4.670916 7.088258 45 H 7.989394 6.720079 7.451809 9.301074 11.178760 46 H 5.514431 4.931946 4.326769 5.982568 9.464910 47 H 9.719780 8.518034 8.804426 10.736525 13.278711 48 H 7.830844 7.208488 6.397987 8.050645 11.895040 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794835 4.163030 9.281441 0.000000 45 H 11.648704 9.217483 2.264307 10.098739 0.000000 46 H 8.457018 7.930529 4.785621 7.373399 4.294283 47 H 13.193128 11.100800 4.711443 11.255828 2.455788 48 H 10.499109 10.081577 6.340758 8.909089 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978351959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 -0.000001334 -0.000000959 2 9 0.000000143 -0.000001148 -0.000000411 3 9 -0.000000048 0.000000359 -0.000000126 4 8 -0.000000087 0.000000636 0.000000239 5 7 -0.000000005 -0.000000603 0.000001262 6 7 0.000000066 0.000000000 -0.000000616 7 7 -0.000000215 0.000000092 0.000001685 8 7 -0.000000109 -0.000000498 0.000002209 9 7 -0.000000153 0.000001411 0.000000074 10 6 -0.000000007 -0.000000016 0.000000024 11 6 0.000000101 -0.000000187 -0.000000727 12 6 -0.000000023 -0.000000607 0.000000564 13 6 -0.000000031 0.000000067 -0.000000008 14 6 0.000000087 0.000000436 -0.000001270 15 6 0.000000099 -0.000000522 -0.000000708 16 6 0.000000095 -0.000000513 -0.000000082 17 6 -0.000000093 0.000000749 0.000000109 18 6 0.000000111 -0.000000459 -0.000000578 19 6 0.000000125 -0.000000409 -0.000000182 20 6 -0.000000103 0.000000864 0.000000066 21 6 -0.000000055 -0.000000935 0.000001638 22 6 0.000000225 -0.000001174 -0.000000819 23 6 -0.000000028 0.000000281 -0.000000138 24 6 0.000000054 -0.000000056 -0.000000477 25 6 -0.000000346 0.000000058 0.000002267 26 6 0.000000140 -0.000000402 -0.000000571 27 6 -0.000000040 0.000000688 -0.000000282 28 6 0.000000046 -0.000000033 -0.000000432 29 6 -0.000000094 0.000001053 -0.000000104 30 6 -0.000000057 0.000000701 -0.000000195 31 6 -0.000000128 0.000001061 -0.000000044 32 1 0.000000170 -0.000000639 -0.000000963 33 1 0.000000014 -0.000000654 0.000000630 34 1 0.000000087 -0.000001176 0.000000382 35 1 0.000000025 0.000000912 -0.000001095 36 1 0.000000065 0.000000639 -0.000001297 37 1 0.000000156 0.000000309 -0.000001817 38 1 -0.000000154 0.000000646 0.000000777 39 1 -0.000000151 0.000001203 0.000000239 40 1 0.000000119 -0.000000873 -0.000000360 41 1 -0.000000172 0.000001386 0.000000184 42 1 -0.000000008 -0.000001462 0.000001523 43 1 0.000000254 -0.000001573 -0.000000876 44 1 -0.000000319 0.000000426 0.000002668 45 1 0.000000183 -0.000000958 -0.000000782 46 1 -0.000000091 0.000000938 -0.000000182 47 1 0.000000081 -0.000000297 -0.000000516 48 1 -0.000000187 0.000001615 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000021 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 2.55D-11 DEPred=-3.17D-11 R=-8.03D-01 Trust test=-8.03D-01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.01366471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 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1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 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-0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.096678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721287 2.571814 2 9 0 -3.563298 -1.081498 1.750265 3 9 0 -7.003159 -1.086596 -1.416431 4 8 0 -0.861111 0.262988 -1.266435 5 7 0 -2.108768 2.032586 0.713249 6 7 0 1.543374 -1.030789 0.240098 7 7 0 -1.804657 2.730421 -0.400557 8 7 0 -3.487922 3.731883 0.714485 9 7 0 8.626424 0.976672 -1.667257 10 6 0 -1.548771 -0.219173 -0.143092 11 6 0 -0.888394 -1.573955 0.260455 12 6 0 -1.411863 0.799735 1.011127 13 6 0 -3.027574 -0.455760 -0.472381 14 6 0 -0.801930 -2.522883 -0.935998 15 6 0 0.473203 -1.397062 0.874659 16 6 0 -3.961895 -0.872434 0.475516 17 6 0 -3.506033 -0.265239 -1.770075 18 6 0 2.642911 -0.977258 1.065331 19 6 0 -5.298929 -1.091076 0.190685 20 6 0 -4.839370 -0.472340 -2.107377 21 6 0 -3.115067 2.640420 1.360340 22 6 0 2.394470 -1.319094 2.371409 23 6 0 -5.715851 -0.882078 -1.115267 24 6 0 3.936037 -0.568145 0.499414 25 6 0 -2.661412 3.737619 -0.355506 26 6 0 5.118838 -0.609071 1.251256 27 6 0 3.995093 -0.122685 -0.828439 28 6 0 6.325086 -0.212473 0.699466 29 6 0 5.196969 0.275536 -1.390828 30 6 0 6.371522 0.234079 -0.628587 31 6 0 7.614806 0.643532 -1.201996 32 1 0 -1.536549 -2.017197 1.023375 33 1 0 -0.351203 1.024836 1.150435 34 1 0 -1.821687 0.405576 1.941202 35 1 0 -0.139628 -2.106791 -1.696433 36 1 0 -1.790448 -2.680103 -1.375170 37 1 0 -0.406736 -3.491428 -0.618866 38 1 0 -1.041919 1.220466 -1.327657 39 1 0 -2.795750 0.047109 -2.527379 40 1 0 -5.987952 -1.412714 0.962361 41 1 0 -5.199594 -0.321589 -3.118683 42 1 0 -3.531486 2.262209 2.283739 43 1 0 3.077075 -1.351428 3.208464 44 1 0 -2.680724 4.500096 -1.121975 45 1 0 5.103974 -0.961221 2.277594 46 1 0 3.079643 -0.093530 -1.408876 47 1 0 7.235623 -0.248700 1.288004 48 1 0 5.233699 0.620654 -2.418706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429946 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608814 4.267310 6.290360 0.000000 5 N 5.067121 3.590066 6.182224 2.933815 0.000000 6 N 2.560281 5.325530 8.705770 3.118502 4.790227 7 N 5.927972 4.716946 6.528862 2.779972 1.349082 8 N 7.147268 4.924140 6.333674 4.780942 2.188533 9 N 9.349038 12.825944 15.767176 9.522779 11.046543 10 C 3.857086 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359230 2.388828 3.834250 12 C 3.665064 2.951954 6.380743 2.403896 1.447180 13 C 5.008229 2.370380 4.134545 2.416750 2.905475 14 C 3.915693 4.113242 6.383493 2.806024 5.017981 15 C 1.748711 4.142416 7.825693 3.020008 4.295942 16 C 5.219830 1.351878 3.588121 3.733422 3.453945 17 C 6.246787 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244761 9.960811 4.387883 5.635741 19 C 6.524274 2.333408 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132122 4.656906 21 C 5.947538 3.769035 6.059568 4.199101 1.341949 22 C 1.711967 5.994770 10.134950 5.131833 5.853410 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620249 11.117791 5.178962 6.584011 25 C 7.067933 5.335874 6.576426 4.017951 2.086814 26 C 4.704571 8.709288 12.421248 6.546683 7.714019 27 C 4.969549 8.043526 11.056058 4.891146 6.654255 28 C 6.078417 9.981960 13.523432 7.465404 8.727564 29 C 6.287438 9.404801 12.275960 6.059370 7.803086 30 C 6.763992 10.300016 13.462800 7.260763 8.772142 31 C 8.189152 11.689379 14.721557 8.484701 10.007274 32 H 2.771177 2.347682 6.058258 3.301317 4.101750 33 H 3.279903 3.887672 7.436092 2.584894 2.072613 34 H 3.390637 2.298054 6.352002 3.351413 2.058506 35 H 4.375470 4.965125 6.944584 2.514218 5.178660 36 H 4.786855 3.932795 5.450993 3.088248 5.164519 37 H 3.825526 4.624330 7.066266 3.836854 5.931793 38 H 5.200388 4.596737 6.392714 0.976322 2.441925 39 H 6.453558 4.490113 4.496863 2.319356 3.862089 40 H 6.927115 2.570883 2.606847 5.836095 5.194248 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849652 3.386145 6.079331 4.871500 2.131500 43 H 2.447903 6.803952 11.093733 6.175789 6.676123 44 H 8.004270 6.338997 7.069744 4.613561 3.127905 45 H 4.436944 8.684132 12.658760 7.045643 7.964528 46 H 4.894649 7.421921 10.131590 3.959411 5.995281 47 H 6.780631 10.840846 14.517540 8.505533 9.635988 48 H 7.110596 9.882550 12.395965 6.213080 8.106449 6 7 8 9 10 6 N 0.000000 7 N 5.076066 0.000000 8 N 6.944208 2.253803 0.000000 9 N 7.605097 10.653056 12.649951 0.000000 10 C 3.219770 2.971846 4.484036 10.357978 0.000000 11 C 2.491774 4.450183 5.925842 10.037606 1.560251 12 C 3.560720 2.423776 3.604929 10.390969 1.545683 13 C 4.661743 3.413566 4.376862 11.802341 1.533383 14 C 3.018277 5.374882 7.004337 10.083426 2.548245 15 C 1.296953 4.883742 6.482457 8.864026 2.551788 16 C 5.512575 4.289726 4.634813 12.902575 2.575382 17 C 5.488476 3.707323 4.706416 12.196287 2.545599 18 C 1.375811 5.972987 7.738618 6.862019 4.427773 19 C 6.842747 5.211846 5.178324 14.200105 3.864622 20 C 6.823630 4.730792 5.240687 13.550680 3.840645 21 C 6.036041 2.196824 1.321908 12.239159 3.590384 22 C 2.313000 6.458718 7.928449 7.772941 4.804341 23 C 7.386168 5.372001 5.440615 14.472750 4.330026 24 C 2.450739 6.681770 8.582055 5.392648 5.533328 25 C 6.385350 1.323068 1.352047 11.694390 4.115737 26 C 3.739550 7.862282 9.654446 4.830678 6.822993 27 C 2.824421 6.477684 8.557676 4.833366 5.586899 28 C 4.872928 8.715697 10.576071 3.508789 7.918811 29 C 4.208939 7.485309 9.581545 3.511291 6.877979 30 C 5.066115 8.551820 10.547375 2.591305 7.948093 31 C 6.461059 9.681100 11.682525 1.162248 9.264809 32 H 3.327529 4.963803 6.079078 10.931092 2.143289 33 H 2.940022 2.725275 4.166192 9.409542 2.157530 34 H 4.034914 3.299853 3.917332 11.068430 2.192960 35 H 2.782163 5.277332 7.149385 9.292592 2.821641 36 H 4.055083 5.497622 6.954253 11.043937 2.762717 37 H 3.255072 6.380693 7.965410 10.132178 3.498323 38 H 3.769582 1.929052 4.057152 9.677377 1.932008 39 H 5.258212 3.564519 4.956444 11.492170 2.703829 40 H 7.575513 6.043432 5.725248 15.040081 4.727885 41 H 7.566504 5.313057 5.835549 13.962481 4.710960 42 H 6.385492 3.225927 2.150441 12.848258 3.997239 43 H 3.356522 7.315588 8.669439 7.745190 5.823520 44 H 7.091469 2.102305 2.148093 11.855945 4.950861 45 H 4.102938 8.278279 9.914092 5.632488 7.118242 46 H 2.440839 5.731299 7.891473 5.654987 4.800022 47 H 5.840503 9.667112 11.452877 3.488471 8.900252 48 H 4.838905 7.619874 9.775648 3.493137 7.203168 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834284 4.483821 17 C 3.561997 3.640715 1.396149 3.620057 4.910190 18 C 3.670694 4.427396 5.898383 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852060 5.820563 20 C 4.736073 4.805315 2.440510 4.677368 6.162068 21 C 4.891705 2.531991 3.599007 6.106019 5.423360 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086685 2.796763 5.183724 6.521457 24 C 4.933953 5.543733 7.031991 5.322569 3.580382 25 C 5.633455 3.472783 4.210957 6.556564 6.140364 26 C 6.164376 6.685241 8.328173 6.595624 4.727016 27 C 5.209637 5.785329 7.039572 5.365067 4.114400 28 C 7.353955 7.809102 9.428927 7.668578 5.973146 29 C 6.571073 7.051300 8.307915 6.635120 5.499453 30 C 7.534306 7.974316 9.425672 7.691148 6.301630 31 C 8.908447 9.295325 10.723854 8.996576 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573187 34 H 2.759436 1.090117 2.832215 4.230137 3.107014 35 H 2.161937 4.171013 3.544635 1.090888 2.736748 36 H 2.170837 4.236392 2.700595 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771426 3.741290 39 H 3.746715 3.873321 2.128294 3.621142 4.934121 40 H 5.150161 5.083099 3.426089 5.633033 6.461769 41 H 5.619024 5.714859 3.426162 5.380451 7.020260 42 H 5.078953 2.872485 3.903521 6.380775 5.604757 43 H 4.946233 5.441172 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010268 7.272323 6.979275 45 H 6.352383 6.867389 8.598833 6.902584 4.858212 46 H 4.552323 5.179571 6.189210 4.603474 3.702331 47 H 8.295289 8.715210 10.415135 8.644094 6.871675 48 H 7.033792 7.480596 8.555435 6.964844 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631918 6.808525 0.000000 19 C 1.384410 2.782277 7.990669 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720239 4.288964 6.806537 4.478996 4.968658 22 C 6.648105 7.285495 1.372740 7.999746 8.550144 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903828 7.786318 1.469629 9.254911 9.154906 25 C 4.861527 4.328656 7.237727 5.529115 5.053346 26 C 9.117612 9.145221 2.510049 10.482701 10.510234 27 C 8.097906 7.561342 2.478922 9.399747 8.933402 28 C 10.310561 10.136681 3.778513 11.668270 11.514815 29 C 9.417318 8.728030 3.758380 10.701995 10.089641 30 C 10.450977 9.955823 4.270742 11.773983 11.330046 31 C 11.795432 11.172361 5.699778 13.103930 12.536801 32 H 2.737322 3.840780 4.307101 3.963152 4.805915 33 H 4.134277 4.488499 3.602824 5.466095 5.744434 34 H 2.891719 4.130447 4.755209 4.170790 5.125245 35 H 4.566259 3.837892 4.079915 5.586705 4.992782 36 H 3.377556 2.988436 5.339513 4.157685 3.834875 37 H 4.549281 4.619439 4.296268 5.509139 5.565860 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642454 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644299 4.777243 7.078265 4.330040 5.335749 43 H 7.566079 8.324841 2.218450 8.906864 9.576067 44 H 5.749561 4.879507 7.945238 6.311836 5.509618 45 H 9.243666 9.539405 2.743478 10.610959 10.878284 46 H 7.330817 6.597808 2.663345 8.588024 7.958778 47 H 11.244270 11.168496 4.655468 12.610658 12.545281 48 H 9.755243 8.808430 4.626447 10.985226 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859666 0.000000 23 C 5.029980 8.838846 0.000000 24 C 7.794495 2.538645 9.791052 0.000000 25 C 2.086570 7.652997 5.590029 7.924445 0.000000 26 C 8.852587 3.030026 11.093487 1.402127 9.055810 27 C 7.935987 3.772587 9.744813 1.401826 7.709389 28 C 9.883938 4.412453 12.195318 2.423649 9.872859 29 C 9.069264 4.954925 10.977507 2.423791 8.649397 30 C 9.987076 5.218167 12.148550 2.801346 9.692434 31 C 11.210857 6.623672 13.417952 4.230402 10.765249 32 H 4.929367 4.213960 4.829995 5.685375 6.023664 33 H 3.208289 3.810972 6.127738 4.619724 3.868348 34 H 2.646651 4.575538 5.115131 6.014838 4.133100 35 H 6.382250 4.856898 5.738635 4.878548 6.504968 36 H 6.127447 5.779511 4.325417 6.384910 6.556329 37 H 6.989412 4.637622 5.936482 5.353113 7.577073 38 H 3.679611 5.651657 5.129468 5.596193 3.147045 39 H 4.684184 7.266569 3.374083 7.406550 4.284266 40 H 4.983949 8.500540 2.161516 9.970616 6.271249 41 H 5.760243 9.423690 2.143443 9.829098 5.527629 42 H 1.081255 6.924620 5.119691 8.182824 3.146343 43 H 7.595594 1.080581 9.809714 2.947931 8.457572 44 H 3.131922 8.474922 6.178984 8.491025 1.081304 45 H 9.020300 2.734646 11.339594 2.163448 9.450584 46 H 7.315564 4.032620 8.835651 2.144818 6.981906 47 H 10.746583 5.075064 13.187781 3.407519 10.795517 48 H 9.384164 5.896528 11.128782 3.407726 8.735276 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429057 32 H 6.806536 6.133307 8.072624 7.511676 8.386586 33 H 5.709743 4.911521 6.804935 6.148307 6.998946 34 H 7.048150 6.464124 8.264006 7.770513 8.588475 35 H 6.211562 4.667549 7.149916 5.852192 7.001075 36 H 7.676297 6.349157 8.732423 7.586834 8.698713 37 H 6.506713 5.546932 7.603090 6.796136 7.734616 38 H 6.924806 5.236866 7.774015 6.310358 7.511376 39 H 8.794849 7.002198 9.678304 8.076354 9.363720 40 H 11.139573 10.224105 12.374190 11.553793 12.569791 41 H 11.209329 9.477713 12.141186 10.556067 11.849054 42 H 9.172697 8.486622 10.285231 9.676530 10.519720 43 H 2.924133 4.318466 4.259326 5.319253 5.300016 44 H 9.621277 8.125442 10.326207 8.942999 10.019256 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314844 3.267286 0.000000 34 H 9.949056 2.606441 1.780764 0.000000 35 H 8.242573 3.058884 4.237512 4.730084 0.000000 36 H 9.976741 2.501386 4.709213 4.529979 1.776824 37 H 9.043400 2.479272 4.850789 4.872645 1.774744 38 H 8.676839 4.031684 2.579980 3.457965 3.467098 39 H 10.511520 4.295905 4.523060 4.587539 3.519196 40 H 13.926508 4.492672 6.144100 4.649953 6.461719 41 H 12.992844 5.783565 6.598873 6.127109 5.550945 42 H 11.790262 4.886880 3.595785 2.547122 6.814295 43 H 6.634985 5.148144 4.651366 5.356388 5.914031 44 H 10.994427 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913871 7.067254 6.678367 46 H 4.599323 5.561076 4.423971 5.957782 3.807836 47 H 2.672070 8.952576 7.694202 9.104373 8.170294 48 H 2.674057 8.040052 6.640275 8.296597 6.069043 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972027 4.807056 0.000000 39 H 3.126644 4.676650 2.427349 0.000000 40 H 4.968839 6.162086 6.053186 4.949699 0.000000 41 H 4.497188 6.266454 4.782465 2.502807 4.297323 42 H 6.391031 7.161949 4.508364 5.347413 4.613602 43 H 6.816734 5.600446 6.645084 8.327417 9.339349 44 H 7.239611 8.323977 3.672051 4.670919 7.088267 45 H 7.989387 6.720071 7.451819 9.301083 11.178752 46 H 5.514461 4.932004 4.326714 5.982564 9.464897 47 H 9.719783 8.518045 8.804422 10.736532 13.278701 48 H 7.830875 7.208547 6.397933 8.050641 11.895026 41 42 43 44 45 41 H 0.000000 42 H 6.216491 0.000000 43 H 10.468840 7.588581 0.000000 44 H 5.794843 4.163030 9.281449 0.000000 45 H 11.648710 9.217468 2.264310 10.098742 0.000000 46 H 8.457021 7.930443 4.785618 7.373299 4.294283 47 H 13.193136 11.100756 4.711443 11.255799 2.455789 48 H 10.499113 10.081475 6.340755 8.908966 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757868 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984373005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2417 909. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3182 626. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000001361 -0.000000762 2 9 0.000000181 -0.000001195 -0.000000177 3 9 -0.000000071 0.000000353 -0.000000178 4 8 -0.000000040 0.000000642 0.000000350 5 7 -0.000000194 -0.000000252 0.000001388 6 7 0.000000021 -0.000000136 -0.000000553 7 7 -0.000000157 0.000000022 0.000001609 8 7 -0.000000293 -0.000000901 0.000002459 9 7 -0.000000282 0.000001323 0.000000130 10 6 -0.000000140 0.000000011 -0.000000057 11 6 0.000000126 -0.000000326 -0.000000853 12 6 0.000000076 -0.000000752 0.000000574 13 6 -0.000000031 0.000000032 0.000000129 14 6 0.000000010 0.000000547 -0.000001200 15 6 0.000000151 -0.000000301 -0.000000888 16 6 0.000000186 -0.000000372 -0.000000584 17 6 -0.000000030 0.000000758 0.000000205 18 6 0.000000285 -0.000000363 -0.000000604 19 6 -0.000000073 -0.000000439 -0.000000346 20 6 -0.000000031 0.000000883 0.000000018 21 6 -0.000000181 -0.000000850 0.000001606 22 6 0.000000089 -0.000001149 -0.000000884 23 6 0.000000019 0.000000205 0.000000215 24 6 0.000000008 -0.000000063 -0.000000516 25 6 -0.000000016 0.000000093 0.000002174 26 6 -0.000000086 -0.000000371 -0.000000612 27 6 -0.000000079 0.000000574 -0.000000080 28 6 0.000000024 -0.000000068 -0.000000301 29 6 -0.000000346 0.000001032 -0.000000240 30 6 -0.000000231 0.000000610 -0.000000053 31 6 0.000000472 0.000001288 -0.000000329 32 1 0.000000183 -0.000000674 -0.000000927 33 1 0.000000033 -0.000000664 0.000000606 34 1 0.000000101 -0.000001104 0.000000389 35 1 0.000000015 0.000000887 -0.000001090 36 1 0.000000085 0.000000622 -0.000001306 37 1 0.000000182 0.000000274 -0.000001844 38 1 -0.000000187 0.000000665 0.000000739 39 1 -0.000000196 0.000001219 0.000000220 40 1 0.000000172 -0.000000867 -0.000000363 41 1 -0.000000174 0.000001393 0.000000166 42 1 0.000000050 -0.000001441 0.000001402 43 1 0.000000246 -0.000001600 -0.000000865 44 1 -0.000000360 0.000000501 0.000002642 45 1 0.000000216 -0.000000929 -0.000000753 46 1 -0.000000067 0.000000928 -0.000000203 47 1 0.000000155 -0.000000278 -0.000000484 48 1 -0.000000134 0.000001596 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000072 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= 4.55D-12 DEPred=-7.10D-12 R=-6.41D-01 Trust test=-6.41D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-9.79600173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24140 0.75860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 -0.00000 0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 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A36 1.98245 -0.00000 -0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A38 2.18997 -0.00000 -0.00000 0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 -0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 0.00000 -0.00000 2.12243 A53 2.09303 0.00000 -0.00000 0.00000 -0.00000 2.09303 A54 1.92826 0.00000 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A73 2.07147 -0.00000 0.00000 -0.00000 0.00000 2.07147 A74 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 0.00000 2.09171 A76 2.10077 0.00000 -0.00000 0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 -0.00000 0.00000 0.00644 D2 3.12605 0.00000 -0.00000 -0.00000 -0.00000 3.12605 D3 -0.00457 -0.00000 -0.00000 0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D5 -2.79617 -0.00000 -0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 -0.00000 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-0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.926229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721254 2.571820 2 9 0 -3.563304 -1.081508 1.750257 3 9 0 -7.003148 -1.086611 -1.416456 4 8 0 -0.861109 0.263012 -1.266420 5 7 0 -2.108789 2.032587 0.713269 6 7 0 1.543380 -1.030782 0.240098 7 7 0 -1.804676 2.730434 -0.400530 8 7 0 -3.487965 3.731867 0.714503 9 7 0 8.626442 0.976615 -1.667279 10 6 0 -1.548772 -0.219161 -0.143084 11 6 0 -0.888389 -1.573942 0.260457 12 6 0 -1.411875 0.799740 1.011142 13 6 0 -3.027572 -0.455754 -0.472382 14 6 0 -0.801921 -2.522864 -0.936001 15 6 0 0.473207 -1.397046 0.874661 16 6 0 -3.961895 -0.872440 0.475507 17 6 0 -3.506025 -0.265229 -1.770078 18 6 0 2.642916 -0.977245 1.065331 19 6 0 -5.298926 -1.091089 0.190669 20 6 0 -4.839359 -0.472337 -2.107388 21 6 0 -3.115103 2.640404 1.360354 22 6 0 2.394472 -1.319067 2.371413 23 6 0 -5.715843 -0.882086 -1.115284 24 6 0 3.936045 -0.568145 0.499411 25 6 0 -2.661444 3.737621 -0.355479 26 6 0 5.118842 -0.609050 1.251259 27 6 0 3.995107 -0.122719 -0.828453 28 6 0 6.325092 -0.212467 0.699464 29 6 0 5.196985 0.275489 -1.390847 30 6 0 6.371535 0.234050 -0.628600 31 6 0 7.614822 0.643488 -1.202014 32 1 0 -1.536542 -2.017190 1.023375 33 1 0 -0.351217 1.024849 1.150454 34 1 0 -1.821699 0.405573 1.941213 35 1 0 -0.139623 -2.106766 -1.696434 36 1 0 -1.790439 -2.680089 -1.375171 37 1 0 -0.406720 -3.491408 -0.618873 38 1 0 -1.041924 1.220489 -1.327638 39 1 0 -2.795741 0.047128 -2.527376 40 1 0 -5.987951 -1.412735 0.962340 41 1 0 -5.199579 -0.321583 -3.118695 42 1 0 -3.531525 2.262180 2.283746 43 1 0 3.077077 -1.351397 3.208468 44 1 0 -2.680758 4.500104 -1.121942 45 1 0 5.103974 -0.961173 2.277606 46 1 0 3.079659 -0.093578 -1.408895 47 1 0 7.235627 -0.248679 1.288008 48 1 0 5.233719 0.620580 -2.418734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608803 4.267310 6.290360 0.000000 5 N 5.067106 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705770 3.118504 4.790246 7 N 5.927955 4.716944 6.528863 2.779974 1.349082 8 N 7.147254 4.924128 6.333658 4.780939 2.188533 9 N 9.349039 12.825963 15.767178 9.522791 11.046596 10 C 3.857078 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665050 2.951954 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915701 4.113238 6.383485 2.806027 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244771 9.960813 4.387881 5.635756 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947524 3.769023 6.059555 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131824 5.853409 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620261 11.117792 5.178964 6.584038 25 C 7.067917 5.335868 6.576418 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546681 7.714035 27 C 4.969550 8.043543 11.056059 4.891159 6.654306 28 C 6.078417 9.981972 13.523433 7.465405 8.727589 29 C 6.287438 9.404820 12.275961 6.059385 7.803143 30 C 6.763993 10.300033 13.462801 7.260771 8.772186 31 C 8.189153 11.689397 14.721558 8.484711 10.007323 32 H 2.771179 2.347684 6.058262 3.301317 4.101747 33 H 3.279886 3.887673 7.436093 2.584892 2.072613 34 H 3.390624 2.298056 6.352005 3.351413 2.058505 35 H 4.375478 4.965121 6.944572 2.514219 5.178661 36 H 4.786861 3.932788 5.450983 3.088256 5.164519 37 H 3.825539 4.624329 7.066261 3.836855 5.931793 38 H 5.200375 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194245 41 H 8.345639 5.192454 2.595332 4.753418 5.457018 42 H 5.849640 3.386129 6.079314 4.871496 2.131499 43 H 2.447902 6.803960 11.093736 6.175780 6.676120 44 H 8.004254 6.338991 7.069737 4.613561 3.127905 45 H 4.436945 8.684140 12.658761 7.045635 7.964528 46 H 4.894649 7.421940 10.131592 3.959433 5.995344 47 H 6.780631 10.840857 14.517540 8.505532 9.636006 48 H 7.110597 9.882570 12.395966 6.213100 8.106518 6 7 8 9 10 6 N 0.000000 7 N 5.076084 0.000000 8 N 6.944229 2.253803 0.000000 9 N 7.605097 10.653110 12.650026 0.000000 10 C 3.219776 2.971847 4.484032 10.357994 0.000000 11 C 2.491774 4.450184 5.925838 10.037605 1.560251 12 C 3.560737 2.423776 3.604929 10.391007 1.545683 13 C 4.661747 3.413566 4.376851 11.802351 1.533383 14 C 3.018270 5.374885 7.004331 10.083410 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289725 4.634800 12.902588 2.575382 17 C 5.488476 3.707324 4.706405 12.196291 2.545599 18 C 1.375811 5.972998 7.738638 6.862019 4.427777 19 C 6.842750 5.211846 5.178309 14.200114 3.864622 20 C 6.823628 4.730793 5.240673 13.550681 3.840644 21 C 6.036062 2.196824 1.321908 12.239225 3.590380 22 C 2.313000 6.458713 7.928452 7.772942 4.804338 23 C 7.386168 5.372002 5.440599 14.472754 4.330026 24 C 2.450739 6.681795 8.582091 5.392648 5.533336 25 C 6.385368 1.323068 1.352047 11.694458 4.115735 26 C 3.739550 7.862294 9.654470 4.830679 6.822997 27 C 2.824419 6.477737 8.557739 4.833366 5.586915 28 C 4.872929 8.715720 10.576109 3.508789 7.918818 29 C 4.208938 7.485368 9.581618 3.511291 6.877996 30 C 5.066115 8.551864 10.547435 2.591305 7.948106 31 C 6.461059 9.681150 11.682594 1.162248 9.264823 32 H 3.327528 4.963803 6.079071 10.931091 2.143289 33 H 2.940045 2.725273 4.166195 9.409586 2.157530 34 H 4.034930 3.299853 3.917332 11.068467 2.192961 35 H 2.782157 5.277336 7.149380 9.292577 2.821640 36 H 4.055078 5.497626 6.954244 11.043922 2.762718 37 H 3.255058 6.380696 7.965404 10.132147 3.498323 38 H 3.769590 1.929055 4.057151 9.677403 1.932008 39 H 5.258210 3.564522 4.956435 11.492170 2.703829 40 H 7.575517 6.043431 5.725232 15.040092 4.727884 41 H 7.566501 5.313059 5.835536 13.962477 4.710960 42 H 6.385512 3.225927 2.150441 12.848325 3.997232 43 H 3.356522 7.315581 8.669441 7.745193 5.823516 44 H 7.091488 2.102306 2.148093 11.856017 4.950860 45 H 4.102940 8.278274 9.914097 5.632488 7.118241 46 H 2.440837 5.731367 7.891548 5.654987 4.800044 47 H 5.840503 9.667128 11.452907 3.488472 8.900256 48 H 4.838904 7.619950 9.775738 3.493138 7.203189 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640715 1.396149 3.620053 4.910188 18 C 3.670694 4.427409 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162067 21 C 4.891701 2.531991 3.598997 6.106013 5.423363 22 C 3.911302 4.563766 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543755 7.031996 5.322561 3.580381 25 C 5.633455 3.472783 4.210952 6.556563 6.140366 26 C 6.164377 6.685254 8.328175 6.595622 4.727017 27 C 5.209636 5.785369 7.039582 5.365048 4.114399 28 C 7.353956 7.809121 9.428931 7.668572 5.973146 29 C 6.571072 7.051342 8.307926 6.635099 5.499452 30 C 7.534306 7.974348 9.425680 7.691134 6.301630 31 C 8.908447 9.295361 10.723863 8.996561 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078947 2.872485 3.903509 6.380765 5.604760 43 H 4.946233 5.441169 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010264 7.272324 6.979277 45 H 6.352385 6.867389 8.598833 6.902590 4.858214 46 H 4.552320 5.179621 6.189224 4.603447 3.702330 47 H 8.295290 8.715224 10.415138 8.644091 6.871675 48 H 7.033790 7.480646 8.555449 6.964818 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720226 4.288955 6.806556 4.478983 4.968646 22 C 6.648108 7.285492 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903836 7.786318 1.469629 9.254917 9.154905 25 C 4.861520 4.328651 7.237742 5.529107 5.053340 26 C 9.117618 9.145219 2.510049 10.482706 10.510232 27 C 8.097918 7.561345 2.478921 9.399755 8.933403 28 C 10.310569 10.136681 3.778513 11.668276 11.514813 29 C 9.417330 8.728034 3.758380 10.702004 10.089642 30 C 10.450988 9.955825 4.270742 11.773991 11.330046 31 C 11.795444 11.172364 5.699779 13.103939 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602841 5.466096 5.744433 34 H 2.891721 4.130450 4.755223 4.170793 5.125248 35 H 4.566251 3.837882 4.079913 5.586695 4.992770 36 H 3.377548 2.988434 5.339511 4.157675 3.834870 37 H 4.549278 4.619437 4.296260 5.509135 5.565856 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644282 4.777231 7.078287 4.330022 5.335735 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749555 4.879503 7.945252 6.311829 5.509612 45 H 9.243669 9.539401 2.743479 10.610962 10.878281 46 H 7.330831 6.597814 2.663345 8.588033 7.958780 47 H 11.244276 11.168494 4.655468 12.610664 12.545279 48 H 9.755258 8.808436 4.626447 10.985236 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029967 8.838847 0.000000 24 C 7.794529 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590022 7.924476 0.000000 26 C 8.852610 3.030026 11.093488 1.402127 9.055828 27 C 7.936044 3.772588 9.744817 1.401826 7.709449 28 C 9.883973 4.412454 12.195320 2.423649 9.872889 29 C 9.069330 4.954925 10.977510 2.423791 8.649466 30 C 9.987130 5.218168 12.148553 2.801346 9.692488 31 C 11.210919 6.623674 13.417955 4.230402 10.765312 32 H 4.929360 4.213960 4.829998 5.685374 6.023661 33 H 3.208292 3.810971 6.127738 4.619751 3.868348 34 H 2.646651 4.575539 5.115134 6.014859 4.133100 35 H 6.382245 4.856901 5.738624 4.878541 6.504967 36 H 6.127437 5.779512 4.325408 6.384903 6.556328 37 H 6.989406 4.637624 5.936478 5.353096 7.577073 38 H 3.679610 5.651649 5.129467 5.596203 3.147045 39 H 4.684177 7.266563 3.374083 7.406547 4.284263 40 H 4.983935 8.500546 2.161516 9.970623 6.271241 41 H 5.760233 9.423687 2.143443 9.829095 5.527624 42 H 1.081255 6.924628 5.119674 8.182860 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457568 44 H 3.131922 8.474919 6.178977 8.491055 1.081304 45 H 9.020307 2.734646 11.339594 2.163448 9.450584 46 H 7.315632 4.032621 8.835655 2.144818 6.981980 47 H 10.746611 5.075064 13.187782 3.407519 10.795539 48 H 9.384243 5.896529 11.128787 3.407726 8.735364 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709758 4.911569 6.804958 6.148358 6.998985 34 H 7.048164 6.464160 8.264026 7.770552 8.588507 35 H 6.211563 4.667529 7.149912 5.852171 7.001062 36 H 7.676295 6.349140 8.732418 7.586816 8.698701 37 H 6.506706 5.546898 7.603077 6.796100 7.734590 38 H 6.924808 5.236895 7.774023 6.310389 7.511397 39 H 8.794844 7.002200 9.678300 8.076356 9.363720 40 H 11.139580 10.224114 12.374198 11.553804 12.569800 41 H 11.209324 9.477710 12.141181 10.556064 11.849050 42 H 9.172723 8.486678 10.285268 9.676594 10.519775 43 H 2.924133 4.318467 4.259327 5.319255 5.300018 44 H 9.621295 8.125503 10.326238 8.943071 10.019312 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314886 3.267285 0.000000 34 H 9.949091 2.606439 1.780764 0.000000 35 H 8.242558 3.058884 4.237518 4.730085 0.000000 36 H 9.976727 2.501385 4.709216 4.529978 1.776824 37 H 9.043371 2.479274 4.850792 4.872645 1.774743 38 H 8.676864 4.031684 2.579978 3.457965 3.467100 39 H 10.511520 4.295908 4.523060 4.587541 3.519188 40 H 13.926518 4.492675 6.144100 4.649956 6.461710 41 H 12.992840 5.783568 6.598872 6.127112 5.550933 42 H 11.790325 4.886870 3.595789 2.547121 6.814288 43 H 6.634987 5.148145 4.651363 5.356387 5.914035 44 H 10.994493 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839936 5.913871 7.067256 6.678375 46 H 4.599323 5.561073 4.424032 5.957826 3.807805 47 H 2.672071 8.952576 7.694219 9.104388 8.170294 48 H 2.674057 8.040049 6.640335 8.296643 6.069015 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676649 2.427349 0.000000 40 H 4.968828 6.162081 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391016 7.161940 4.508362 5.347404 4.613583 43 H 6.816736 5.600450 6.645075 8.327411 9.339357 44 H 7.239612 8.323978 3.672052 4.670917 7.088260 45 H 7.989392 6.720077 7.451812 9.301077 11.178758 46 H 5.514438 4.931959 4.326756 5.982568 9.464907 47 H 9.719781 8.518038 8.804426 10.736527 13.278708 48 H 7.830852 7.208502 6.397975 8.050645 11.895037 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468837 7.588589 0.000000 44 H 5.794838 4.163030 9.281443 0.000000 45 H 11.648706 9.217478 2.264308 10.098739 0.000000 46 H 8.457019 7.930508 4.785620 7.373375 4.294283 47 H 13.193130 11.100788 4.711443 11.255821 2.455788 48 H 10.499110 10.081551 6.340757 8.909059 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979824261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2310 2048. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3032 265. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000001379 -0.000000918 2 9 0.000000170 -0.000001165 -0.000000300 3 9 0.000000007 0.000000368 -0.000000115 4 8 -0.000000094 0.000000629 0.000000247 5 7 0.000000000 -0.000000501 0.000001171 6 7 0.000000028 -0.000000065 -0.000000571 7 7 -0.000000241 0.000000138 0.000001643 8 7 -0.000000189 -0.000000549 0.000002250 9 7 -0.000000170 0.000001388 0.000000078 10 6 0.000000037 -0.000000000 0.000000019 11 6 0.000000134 -0.000000208 -0.000000749 12 6 0.000000015 -0.000000648 0.000000582 13 6 0.000000049 0.000000088 -0.000000023 14 6 0.000000089 0.000000470 -0.000001264 15 6 0.000000144 -0.000000431 -0.000000776 16 6 0.000000076 -0.000000504 -0.000000131 17 6 -0.000000151 0.000000754 0.000000035 18 6 0.000000143 -0.000000427 -0.000000639 19 6 -0.000000001 -0.000000419 -0.000000270 20 6 -0.000000092 0.000000857 0.000000100 21 6 -0.000000125 -0.000000911 0.000001720 22 6 0.000000208 -0.000001152 -0.000000824 23 6 -0.000000029 0.000000275 -0.000000111 24 6 0.000000050 -0.000000059 -0.000000488 25 6 -0.000000170 -0.000000048 0.000002256 26 6 0.000000085 -0.000000394 -0.000000599 27 6 -0.000000044 0.000000665 -0.000000231 28 6 0.000000050 -0.000000026 -0.000000443 29 6 -0.000000111 0.000001052 -0.000000109 30 6 -0.000000072 0.000000693 -0.000000179 31 6 -0.000000085 0.000001090 -0.000000062 32 1 0.000000155 -0.000000656 -0.000000944 33 1 -0.000000006 -0.000000659 0.000000623 34 1 0.000000078 -0.000001167 0.000000395 35 1 0.000000012 0.000000902 -0.000001081 36 1 0.000000058 0.000000634 -0.000001303 37 1 0.000000159 0.000000303 -0.000001821 38 1 -0.000000160 0.000000650 0.000000779 39 1 -0.000000155 0.000001202 0.000000249 40 1 0.000000137 -0.000000871 -0.000000352 41 1 -0.000000162 0.000001385 0.000000201 42 1 -0.000000015 -0.000001466 0.000001533 43 1 0.000000267 -0.000001577 -0.000000856 44 1 -0.000000336 0.000000446 0.000002661 45 1 0.000000190 -0.000000961 -0.000000770 46 1 -0.000000080 0.000000940 -0.000000182 47 1 0.000000090 -0.000000299 -0.000000513 48 1 -0.000000180 0.000001613 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000727 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 0.000000017 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= -5.00D-11 DEPred=-2.93D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.80137392D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 -0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 -0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 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2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 -0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000019 0.000004 NO Predicted change in Energy=-2.347521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721275 2.571817 2 9 0 -3.563301 -1.081500 1.750263 3 9 0 -7.003154 -1.086602 -1.416441 4 8 0 -0.861110 0.262996 -1.266429 5 7 0 -2.108776 2.032587 0.713255 6 7 0 1.543376 -1.030787 0.240099 7 7 0 -1.804663 2.730426 -0.400548 8 7 0 -3.487940 3.731876 0.714488 9 7 0 8.626430 0.976651 -1.667266 10 6 0 -1.548771 -0.219168 -0.143088 11 6 0 -0.888392 -1.573950 0.260457 12 6 0 -1.411868 0.799737 1.011133 13 6 0 -3.027573 -0.455758 -0.472381 14 6 0 -0.801927 -2.522877 -0.935997 15 6 0 0.473205 -1.397055 0.874662 16 6 0 -3.961895 -0.872436 0.475513 17 6 0 -3.506029 -0.265237 -1.770077 18 6 0 2.642913 -0.977253 1.065331 19 6 0 -5.298928 -1.091080 0.190679 20 6 0 -4.839364 -0.472340 -2.107382 21 6 0 -3.115082 2.640414 1.360343 22 6 0 2.394471 -1.319084 2.371411 23 6 0 -5.715847 -0.882082 -1.115273 24 6 0 3.936040 -0.568145 0.499413 25 6 0 -2.661425 3.737619 -0.355499 26 6 0 5.118841 -0.609070 1.251255 27 6 0 3.995096 -0.122691 -0.828441 28 6 0 6.325090 -0.212477 0.699463 29 6 0 5.196973 0.275526 -1.390833 30 6 0 6.371527 0.234069 -0.628592 31 6 0 7.614812 0.643516 -1.202003 32 1 0 -1.536547 -2.017193 1.023377 33 1 0 -0.351209 1.024842 1.150442 34 1 0 -1.821692 0.405576 1.941206 35 1 0 -0.139627 -2.106783 -1.696431 36 1 0 -1.790445 -2.680099 -1.375168 37 1 0 -0.406730 -3.491421 -0.618866 38 1 0 -1.041920 1.220474 -1.327650 39 1 0 -2.795746 0.047114 -2.527378 40 1 0 -5.987952 -1.412721 0.962353 41 1 0 -5.199586 -0.321589 -3.118688 42 1 0 -3.531503 2.262199 2.283739 43 1 0 3.077077 -1.351416 3.208466 44 1 0 -2.680737 4.500098 -1.121966 45 1 0 5.103977 -0.961217 2.277594 46 1 0 3.079646 -0.093536 -1.408879 47 1 0 7.235627 -0.248705 1.288001 48 1 0 5.233703 0.620640 -2.418712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608810 4.267310 6.290360 0.000000 5 N 5.067117 3.590064 6.182223 2.933815 0.000000 6 N 2.560281 5.325534 8.705769 3.118502 4.790235 7 N 5.927967 4.716945 6.528862 2.779973 1.349082 8 N 7.147265 4.924134 6.333666 4.780941 2.188533 9 N 9.349038 12.825951 15.767176 9.522783 11.046562 10 C 3.857084 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101155 6.359230 2.388828 3.834250 12 C 3.665060 2.951954 6.380743 2.403895 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905474 14 C 3.915696 4.113240 6.383489 2.806025 5.017981 15 C 1.748712 4.142419 7.825694 3.020006 4.295943 16 C 5.219831 1.351878 3.588121 3.733421 3.453944 17 C 6.246787 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244765 9.960812 4.387882 5.635747 19 C 6.524276 2.333409 2.342486 4.863221 4.495269 20 C 7.390013 4.108629 2.353020 4.132122 4.656905 21 C 5.947535 3.769029 6.059562 4.199100 1.341949 22 C 1.711967 5.994775 10.134952 5.131829 5.853411 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620254 11.117791 5.178962 6.584022 25 C 7.067928 5.335871 6.576422 4.017951 2.086813 26 C 4.704571 8.709293 12.421248 6.546682 7.714030 27 C 4.969549 8.043532 11.056057 4.891148 6.654270 28 C 6.078417 9.981966 13.523432 7.465405 8.727577 29 C 6.287438 9.404807 12.275959 6.059373 7.803104 30 C 6.763992 10.300023 13.462799 7.260765 8.772158 31 C 8.189152 11.689387 14.721556 8.484704 10.007292 32 H 2.771177 2.347684 6.058260 3.301317 4.101749 33 H 3.279898 3.887673 7.436092 2.584893 2.072613 34 H 3.390634 2.298055 6.352003 3.351413 2.058506 35 H 4.375473 4.965123 6.944578 2.514218 5.178660 36 H 4.786857 3.932792 5.450988 3.088252 5.164519 37 H 3.825530 4.624330 7.066264 3.836854 5.931793 38 H 5.200384 4.596737 6.392714 0.976322 2.441926 39 H 6.453556 4.490113 4.496863 2.319356 3.862089 40 H 6.927118 2.570883 2.606847 5.836095 5.194246 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849650 3.386137 6.079323 4.871499 2.131500 43 H 2.447902 6.803957 11.093735 6.175786 6.676123 44 H 8.004265 6.338994 7.069740 4.613561 3.127904 45 H 4.436945 8.684138 12.658762 7.045641 7.964536 46 H 4.894649 7.421926 10.131589 3.959415 5.995296 47 H 6.780631 10.840852 14.517540 8.505534 9.636000 48 H 7.110596 9.882556 12.395963 6.213084 8.106468 6 7 8 9 10 6 N 0.000000 7 N 5.076073 0.000000 8 N 6.944216 2.253803 0.000000 9 N 7.605097 10.653075 12.649979 0.000000 10 C 3.219772 2.971846 4.484034 10.357983 0.000000 11 C 2.491774 4.450183 5.925840 10.037606 1.560251 12 C 3.560727 2.423776 3.604929 10.390983 1.545683 13 C 4.661744 3.413566 4.376857 11.802344 1.533383 14 C 3.018274 5.374883 7.004334 10.083420 2.548245 15 C 1.296953 4.883743 6.482458 8.864026 2.551788 16 C 5.512577 4.289725 4.634806 12.902579 2.575382 17 C 5.488476 3.707323 4.706411 12.196287 2.545599 18 C 1.375811 5.972991 7.738627 6.862019 4.427775 19 C 6.842748 5.211846 5.178316 14.200108 3.864623 20 C 6.823629 4.730793 5.240681 13.550679 3.840645 21 C 6.036049 2.196824 1.321908 12.239184 3.590382 22 C 2.313000 6.458717 7.928452 7.772942 4.804340 23 C 7.386168 5.372002 5.440607 14.472751 4.330026 24 C 2.450739 6.681780 8.582069 5.392648 5.533331 25 C 6.385357 1.323068 1.352047 11.694415 4.115736 26 C 3.739550 7.862290 9.654461 4.830679 6.822996 27 C 2.824420 6.477699 8.557695 4.833366 5.586903 28 C 4.872928 8.715709 10.576091 3.508789 7.918814 29 C 4.208939 7.485326 9.581568 3.511291 6.877983 30 C 5.066115 8.551835 10.547398 2.591305 7.948098 31 C 6.461059 9.681117 11.682551 1.162248 9.264814 32 H 3.327529 4.963803 6.079075 10.931092 2.143289 33 H 2.940031 2.725274 4.166194 9.409559 2.157530 34 H 4.034921 3.299853 3.917332 11.068444 2.192960 35 H 2.782161 5.277333 7.149382 9.292587 2.821640 36 H 4.055081 5.497624 6.954249 11.043932 2.762718 37 H 3.255067 6.380694 7.965407 10.132167 3.498323 38 H 3.769585 1.929053 4.057151 9.677385 1.932008 39 H 5.258210 3.564521 4.956440 11.492168 2.703829 40 H 7.575515 6.043431 5.725240 15.040085 4.727884 41 H 7.566502 5.313058 5.835543 13.962478 4.710960 42 H 6.385500 3.225927 2.150441 12.848284 3.997236 43 H 3.356522 7.315586 8.669442 7.745191 5.823519 44 H 7.091476 2.102305 2.148093 11.855971 4.950861 45 H 4.102938 8.278284 9.914104 5.632489 7.118244 46 H 2.440839 5.731314 7.891492 5.654987 4.800026 47 H 5.840503 9.667124 11.452896 3.488472 8.900255 48 H 4.838905 7.619894 9.775673 3.493138 7.203173 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072689 0.000000 15 C 1.504156 2.897934 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834282 4.483822 17 C 3.561997 3.640715 1.396149 3.620055 4.910189 18 C 3.670694 4.427401 5.898384 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852057 5.820565 20 C 4.736073 4.805315 2.440510 4.677365 6.162067 21 C 4.891703 2.531991 3.599002 6.106016 5.423362 22 C 3.911302 4.563768 6.183126 4.754475 2.436720 23 C 5.067114 5.086685 2.796763 5.183721 6.521458 24 C 4.933953 5.543742 7.031993 5.322566 3.580381 25 C 5.633455 3.472783 4.210954 6.556563 6.140365 26 C 6.164376 6.685249 8.328174 6.595621 4.727016 27 C 5.209637 5.785341 7.039574 5.365062 4.114400 28 C 7.353955 7.809112 9.428929 7.668574 5.973146 29 C 6.571073 7.051313 8.307917 6.635114 5.499453 30 C 7.534306 7.974328 9.425674 7.691143 6.301630 31 C 8.908447 9.295338 10.723857 8.996571 7.712264 32 H 1.094813 2.819715 2.626506 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573189 34 H 2.759437 1.090117 2.832216 4.230137 3.107016 35 H 2.161937 4.171014 3.544632 1.090888 2.736749 36 H 2.170837 4.236392 2.700593 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718690 38 H 3.217835 2.404950 2.735700 3.771427 3.741289 39 H 3.746715 3.873321 2.128294 3.621141 4.934120 40 H 5.150161 5.083099 3.426089 5.633031 6.461771 41 H 5.619024 5.714859 3.426162 5.380448 7.020259 42 H 5.078951 2.872485 3.903515 6.380770 5.604759 43 H 4.946233 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010266 7.272323 6.979276 45 H 6.352383 6.867395 8.598835 6.902583 4.858212 46 H 4.552322 5.179583 6.189212 4.603468 3.702331 47 H 8.295289 8.715220 10.415138 8.644090 6.871675 48 H 7.033792 7.480610 8.555438 6.964838 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631921 6.808524 0.000000 19 C 1.384410 2.782277 7.990671 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720233 4.288960 6.806545 4.478990 4.968652 22 C 6.648107 7.285494 1.372740 7.999748 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903831 7.786317 1.469629 9.254913 9.154905 25 C 4.861523 4.328654 7.237733 5.529111 5.053343 26 C 9.117616 9.145220 2.510049 10.482703 10.510233 27 C 8.097909 7.561341 2.478921 9.399749 8.933400 28 C 10.310565 10.136681 3.778513 11.668273 11.514814 29 C 9.417321 8.728029 3.758380 10.701997 10.089639 30 C 10.450981 9.955822 4.270742 11.773986 11.330045 31 C 11.795436 11.172361 5.699778 13.103933 12.536800 32 H 2.737324 3.840781 4.307101 3.963154 4.805916 33 H 4.134278 4.488499 3.602832 5.466095 5.744433 34 H 2.891720 4.130448 4.755216 4.170791 5.125246 35 H 4.566255 3.837887 4.079914 5.586701 4.992776 36 H 3.377553 2.988435 5.339512 4.157681 3.834872 37 H 4.549280 4.619438 4.296264 5.509138 5.565858 38 H 4.019691 2.911170 4.912674 5.076487 4.230152 39 H 3.350049 1.084237 6.598174 3.866425 2.150025 40 H 2.152632 3.865596 8.642457 1.083369 3.409815 41 H 3.841041 2.165656 8.912953 3.399102 1.084079 42 H 3.644290 4.777238 7.078275 4.330031 5.335742 43 H 7.566081 8.324840 2.218450 8.906867 9.576067 44 H 5.749559 4.879505 7.945244 6.311833 5.509615 45 H 9.243669 9.539404 2.743478 10.610962 10.878284 46 H 7.330820 6.597807 2.663345 8.588025 7.958776 47 H 11.244273 11.168495 4.655468 12.610662 12.545280 48 H 9.755247 8.808429 4.626447 10.985228 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029974 8.838847 0.000000 24 C 7.794509 2.538645 9.791052 0.000000 25 C 2.086570 7.652997 5.590026 7.924457 0.000000 26 C 8.852601 3.030026 11.093488 1.402127 9.055822 27 C 7.936004 3.772587 9.744813 1.401826 7.709406 28 C 9.883956 4.412454 12.195319 2.423649 9.872874 29 C 9.069285 4.954925 10.977506 2.423791 8.649417 30 C 9.987097 5.218167 12.148550 2.801346 9.692453 31 C 11.210880 6.623673 13.417952 4.230402 10.765272 32 H 4.929364 4.213960 4.829996 5.685375 6.023663 33 H 3.208290 3.810973 6.127738 4.619735 3.868348 34 H 2.646651 4.575540 5.115132 6.014847 4.133100 35 H 6.382247 4.856899 5.738630 4.878545 6.504967 36 H 6.127442 5.779511 4.325413 6.384907 6.556328 37 H 6.989409 4.637622 5.936480 5.353106 7.577073 38 H 3.679610 5.651654 5.129468 5.596196 3.147045 39 H 4.684181 7.266566 3.374083 7.406548 4.284265 40 H 4.983942 8.500543 2.161516 9.970619 6.271245 41 H 5.760239 9.423689 2.143443 9.829096 5.527627 42 H 1.081255 6.924625 5.119682 8.182839 3.146343 43 H 7.595597 1.080581 9.809715 2.947931 8.457572 44 H 3.131922 8.474922 6.178981 8.491036 1.081304 45 H 9.020312 2.734646 11.339595 2.163448 9.450593 46 H 7.315581 4.032620 8.835650 2.144818 6.981923 47 H 10.746601 5.075064 13.187782 3.407519 10.795532 48 H 9.384187 5.896528 11.128782 3.407726 8.735299 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133307 8.072623 7.511675 8.386585 33 H 5.709753 4.911535 6.804947 6.148323 6.998961 34 H 7.048159 6.464135 8.264016 7.770525 8.588487 35 H 6.211561 4.667544 7.149913 5.852187 7.001071 36 H 7.676294 6.349153 8.732420 7.586830 8.698709 37 H 6.506707 5.546922 7.603082 6.796125 7.734607 38 H 6.924808 5.236873 7.774019 6.310365 7.511383 39 H 8.794847 7.002197 9.678302 8.076352 9.363718 40 H 11.139577 10.224107 12.374194 11.553796 12.569794 41 H 11.209327 9.477710 12.141184 10.556064 11.849051 42 H 9.172713 8.486640 10.285250 9.676551 10.519742 43 H 2.924133 4.318466 4.259327 5.319253 5.300016 44 H 9.621289 8.125459 10.326223 8.943020 10.019276 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314859 3.267285 0.000000 34 H 9.949070 2.606440 1.780764 0.000000 35 H 8.242568 3.058884 4.237515 4.730084 0.000000 36 H 9.976736 2.501385 4.709214 4.529979 1.776824 37 H 9.043390 2.479273 4.850790 4.872646 1.774744 38 H 8.676847 4.031684 2.579979 3.457965 3.467099 39 H 10.511518 4.295906 4.523060 4.587540 3.519192 40 H 13.926511 4.492674 6.144100 4.649954 6.461715 41 H 12.992841 5.783567 6.598873 6.127110 5.550939 42 H 11.790287 4.886876 3.595787 2.547122 6.814292 43 H 6.634986 5.148145 4.651366 5.356389 5.914033 44 H 10.994451 6.956059 4.761086 5.185180 7.101981 45 H 4.581163 6.839934 5.913878 7.067261 6.678367 46 H 4.599323 5.561076 4.423986 5.957793 3.807830 47 H 2.672071 8.952576 7.694214 9.104383 8.170291 48 H 2.674057 8.040051 6.640292 8.296610 6.069036 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972030 4.807057 0.000000 39 H 3.126645 4.676649 2.427349 0.000000 40 H 4.968834 6.162084 6.053185 4.949699 0.000000 41 H 4.497186 6.266452 4.782465 2.502807 4.297323 42 H 6.391024 7.161945 4.508363 5.347409 4.613592 43 H 6.816735 5.600447 6.645081 8.327415 9.339353 44 H 7.239611 8.323977 3.672051 4.670918 7.088264 45 H 7.989386 6.720067 7.451819 9.301081 11.178757 46 H 5.514457 4.931994 4.326722 5.982562 9.464899 47 H 9.719780 8.518038 8.804426 10.736530 13.278705 48 H 7.830870 7.208535 6.397943 8.050639 11.895028 41 42 43 44 45 41 H 0.000000 42 H 6.216485 0.000000 43 H 10.468839 7.588587 0.000000 44 H 5.794841 4.163030 9.281448 0.000000 45 H 11.648708 9.217481 2.264311 10.098749 0.000000 46 H 8.457017 7.930460 4.785618 7.373317 4.294283 47 H 13.193133 11.100776 4.711443 11.255814 2.455789 48 H 10.499109 10.081498 6.340755 8.908990 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757870 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982871328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1637 1443. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000300 -0.000001312 -0.000000847 2 9 0.000000155 -0.000001170 -0.000000312 3 9 -0.000000090 0.000000350 -0.000000167 4 8 -0.000000045 0.000000637 0.000000309 5 7 -0.000000159 -0.000000424 0.000001427 6 7 0.000000028 -0.000000047 -0.000000619 7 7 -0.000000125 0.000000035 0.000001676 8 7 -0.000000176 -0.000000761 0.000002406 9 7 -0.000000172 0.000001377 0.000000081 10 6 -0.000000134 -0.000000019 -0.000000020 11 6 0.000000084 -0.000000262 -0.000000806 12 6 0.000000030 -0.000000692 0.000000581 13 6 -0.000000090 0.000000028 0.000000095 14 6 0.000000037 0.000000489 -0.000001233 15 6 0.000000114 -0.000000449 -0.000000792 16 6 0.000000164 -0.000000416 -0.000000430 17 6 -0.000000008 0.000000749 0.000000236 18 6 0.000000208 -0.000000416 -0.000000554 19 6 0.000000075 -0.000000424 -0.000000241 20 6 -0.000000052 0.000000885 0.000000012 21 6 -0.000000109 -0.000000893 0.000001556 22 6 0.000000133 -0.000001189 -0.000000832 23 6 -0.000000012 0.000000227 0.000000107 24 6 0.000000034 -0.000000050 -0.000000508 25 6 -0.000000254 0.000000134 0.000002172 26 6 0.000000105 -0.000000372 -0.000000574 27 6 -0.000000009 0.000000657 -0.000000253 28 6 0.000000066 0.000000020 -0.000000547 29 6 -0.000000052 0.000001032 -0.000000090 30 6 -0.000000049 0.000000685 -0.000000168 31 6 -0.000000158 0.000001066 -0.000000036 32 1 0.000000192 -0.000000645 -0.000000954 33 1 0.000000032 -0.000000657 0.000000618 34 1 0.000000109 -0.000001125 0.000000361 35 1 0.000000022 0.000000898 -0.000001095 36 1 0.000000088 0.000000631 -0.000001297 37 1 0.000000172 0.000000290 -0.000001832 38 1 -0.000000175 0.000000661 0.000000749 39 1 -0.000000179 0.000001216 0.000000219 40 1 0.000000148 -0.000000870 -0.000000371 41 1 -0.000000185 0.000001394 0.000000152 42 1 0.000000052 -0.000001434 0.000001403 43 1 0.000000250 -0.000001588 -0.000000874 44 1 -0.000000336 0.000000474 0.000002648 45 1 0.000000187 -0.000000934 -0.000000753 46 1 -0.000000095 0.000000922 -0.000000193 47 1 0.000000065 -0.000000286 -0.000000499 48 1 -0.000000185 0.000001577 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000041 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= 5.18D-11 DEPred=-2.35D-12 R=-2.21D+01 Trust test=-2.21D+01 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.59667843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94493 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 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0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.857783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721199 2.571829 2 9 0 -3.563312 -1.081526 1.750244 3 9 0 -7.003129 -1.086634 -1.416500 4 8 0 -0.861106 0.263054 -1.266395 5 7 0 -2.108825 2.032590 0.713305 6 7 0 1.543390 -1.030769 0.240097 7 7 0 -1.804710 2.730458 -0.400480 8 7 0 -3.488040 3.731838 0.714540 9 7 0 8.626474 0.976513 -1.667318 10 6 0 -1.548774 -0.219140 -0.143071 11 6 0 -0.888381 -1.573920 0.260457 12 6 0 -1.411896 0.799749 1.011168 13 6 0 -3.027568 -0.455744 -0.472384 14 6 0 -0.801905 -2.522831 -0.936008 15 6 0 0.473215 -1.397018 0.874664 16 6 0 -3.961895 -0.872449 0.475492 17 6 0 -3.506012 -0.265210 -1.770082 18 6 0 2.642925 -0.977223 1.065332 19 6 0 -5.298922 -1.091110 0.190640 20 6 0 -4.839341 -0.472329 -2.107406 21 6 0 -3.115164 2.640375 1.360382 22 6 0 2.394476 -1.319022 2.371418 23 6 0 -5.715829 -0.882099 -1.115313 24 6 0 3.936058 -0.568144 0.499406 25 6 0 -2.661501 3.737626 -0.355429 26 6 0 5.118847 -0.609004 1.251269 27 6 0 3.995132 -0.122786 -0.828481 28 6 0 6.325102 -0.212447 0.699465 29 6 0 5.197015 0.275395 -1.390884 30 6 0 6.371558 0.234000 -0.628622 31 6 0 7.614850 0.643409 -1.202046 32 1 0 -1.536531 -2.017179 1.023373 33 1 0 -0.351241 1.024871 1.150486 34 1 0 -1.821718 0.405567 1.941234 35 1 0 -0.139614 -2.106719 -1.696440 36 1 0 -1.790423 -2.680064 -1.375177 37 1 0 -0.406693 -3.491373 -0.618890 38 1 0 -1.041933 1.220529 -1.327605 39 1 0 -2.795726 0.047163 -2.527371 40 1 0 -5.987949 -1.412772 0.962303 41 1 0 -5.199554 -0.321568 -3.118714 42 1 0 -3.531593 2.262128 2.283761 43 1 0 3.077079 -1.351347 3.208475 44 1 0 -2.680820 4.500119 -1.121881 45 1 0 5.103970 -0.961070 2.277635 46 1 0 3.079690 -0.093679 -1.408934 47 1 0 7.235630 -0.248625 1.288021 48 1 0 5.233759 0.620432 -2.418788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608783 4.267309 6.290361 0.000000 5 N 5.067078 3.590055 6.182220 2.933816 0.000000 6 N 2.560281 5.325554 8.705769 3.118509 4.790279 7 N 5.927926 4.716939 6.528863 2.779978 1.349082 8 N 7.147228 4.924106 6.333629 4.780935 2.188533 9 N 9.349040 12.825995 15.767180 9.522811 11.046688 10 C 3.857065 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101157 6.359228 2.388827 3.834250 12 C 3.665024 2.951952 6.380745 2.403894 1.447180 13 C 5.008220 2.370380 4.134545 2.416750 2.905470 14 C 3.915714 4.113232 6.383472 2.806032 5.017981 15 C 1.748713 4.142430 7.825694 3.019997 4.295949 16 C 5.219831 1.351878 3.588121 3.733421 3.453937 17 C 6.246777 3.614187 3.609651 2.743774 3.660496 18 C 2.536637 6.244787 9.960815 4.387878 5.635781 19 C 6.524280 2.333409 2.342486 4.863221 4.495264 20 C 7.390008 4.108629 2.353020 4.132123 4.656903 21 C 5.947499 3.769001 6.059533 4.199094 1.341949 22 C 1.711967 5.994790 10.134955 5.131809 5.853407 23 C 7.483952 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620283 11.117794 5.178969 6.584085 25 C 7.067889 5.335854 6.576404 4.017951 2.086813 26 C 4.704571 8.709314 12.421249 6.546675 7.714057 27 C 4.969551 8.043574 11.056063 4.891185 6.654400 28 C 6.078418 9.981992 13.523434 7.465406 8.727629 29 C 6.287440 9.404853 12.275964 6.059413 7.803246 30 C 6.763994 10.300061 13.462803 7.260786 8.772262 31 C 8.189155 11.689428 14.721561 8.484730 10.007409 32 H 2.771182 2.347687 6.058266 3.301317 4.101743 33 H 3.279856 3.887675 7.436093 2.584887 2.072613 34 H 3.390599 2.298059 6.352013 3.351413 2.058505 35 H 4.375491 4.965114 6.944550 2.514222 5.178662 36 H 4.786871 3.932775 5.450966 3.088269 5.164518 37 H 3.825562 4.624328 7.066252 3.836858 5.931793 38 H 5.200352 4.596734 6.392712 0.976322 2.441928 39 H 6.453543 4.490114 4.496863 2.319359 3.862090 40 H 6.927126 2.570882 2.606849 5.836095 5.194239 41 H 8.345635 5.192454 2.595331 4.753419 5.457017 42 H 5.849618 3.386100 6.079285 4.871489 2.131499 43 H 2.447901 6.803973 11.093740 6.175764 6.676115 44 H 8.004226 6.338979 7.069722 4.613563 3.127905 45 H 4.436946 8.684149 12.658762 7.045620 7.964518 46 H 4.894651 7.421976 10.131597 3.959476 5.995466 47 H 6.780631 10.840874 14.517540 8.505527 9.636031 48 H 7.110598 9.882609 12.395971 6.213140 8.106648 6 7 8 9 10 6 N 0.000000 7 N 5.076115 0.000000 8 N 6.944264 2.253803 0.000000 9 N 7.605097 10.653206 12.650158 0.000000 10 C 3.219788 2.971849 4.484024 10.358020 0.000000 11 C 2.491774 4.450187 5.925832 10.037604 1.560251 12 C 3.560767 2.423776 3.604928 10.391073 1.545683 13 C 4.661753 3.413566 4.376832 11.802369 1.533382 14 C 3.018258 5.374891 7.004320 10.083380 2.548246 15 C 1.296953 4.883747 6.482463 8.864026 2.551787 16 C 5.512589 4.289722 4.634775 12.902609 2.575381 17 C 5.488476 3.707326 4.706385 12.196297 2.545598 18 C 1.375812 5.973019 7.738672 6.862020 4.427784 19 C 6.842756 5.211844 5.178280 14.200131 3.864622 20 C 6.823626 4.730795 5.240649 13.550682 3.840644 21 C 6.036096 2.196824 1.321908 12.239341 3.590372 22 C 2.313000 6.458705 7.928457 7.772945 4.804333 23 C 7.386170 5.372002 5.440571 14.472761 4.330025 24 C 2.450739 6.681839 8.582153 5.392649 5.533349 25 C 6.385401 1.323068 1.352047 11.694579 4.115732 26 C 3.739552 7.862310 9.654506 4.830679 6.823001 27 C 2.824417 6.477836 8.557856 4.833367 5.586946 28 C 4.872929 8.715756 10.576169 3.508789 7.918828 29 C 4.208936 7.485479 9.581753 3.511292 6.878028 30 C 5.066115 8.551941 10.547541 2.591305 7.948128 31 C 6.461059 9.681239 11.682716 1.162248 9.264848 32 H 3.327527 4.963802 6.079059 10.931087 2.143289 33 H 2.940084 2.725269 4.166200 9.409661 2.157530 34 H 4.034957 3.299853 3.917331 11.068529 2.192962 35 H 2.782148 5.277342 7.149372 9.292549 2.821638 36 H 4.055070 5.497634 6.954229 11.043896 2.762721 37 H 3.255035 6.380701 7.965395 10.132093 3.498324 38 H 3.769606 1.929060 4.057149 9.677450 1.932008 39 H 5.258207 3.564527 4.956422 11.492172 2.703830 40 H 7.575524 6.043427 5.725202 15.040111 4.727883 41 H 7.566496 5.313062 5.835513 13.962471 4.710959 42 H 6.385545 3.225927 2.150441 12.848440 3.997221 43 H 3.356522 7.315569 8.669444 7.745197 5.823510 44 H 7.091520 2.102306 2.148093 11.856146 4.950859 45 H 4.102944 8.278257 9.914095 5.632488 7.118236 46 H 2.440832 5.731500 7.891692 5.654987 4.800086 47 H 5.840505 9.667146 11.452950 3.488472 8.900261 48 H 4.838901 7.620093 9.775907 3.493138 7.203230 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072681 0.000000 15 C 1.504156 2.897940 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834270 4.483827 17 C 3.561995 3.640717 1.396149 3.620045 4.910185 18 C 3.670694 4.427430 5.898390 4.273304 2.218158 19 C 4.437437 4.399726 2.449967 4.852042 5.820569 20 C 4.736070 4.805316 2.440510 4.677351 6.162064 21 C 4.891695 2.531991 3.598979 6.106002 5.423368 22 C 3.911302 4.563764 6.183124 4.754480 2.436720 23 C 5.067112 5.086687 2.796763 5.183705 6.521458 24 C 4.933953 5.543792 7.032005 5.322547 3.580381 25 C 5.633453 3.472783 4.210942 6.556560 6.140369 26 C 6.164378 6.685270 8.328178 6.595622 4.727018 27 C 5.209633 5.785441 7.039601 5.365011 4.114398 28 C 7.353956 7.809150 9.428937 7.668564 5.973147 29 C 6.571068 7.051418 8.307947 6.635061 5.499451 30 C 7.534304 7.974404 9.425695 7.691110 6.301629 31 C 8.908445 9.295423 10.723880 8.996534 7.712264 32 H 1.094813 2.819710 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140380 2.573198 34 H 2.759438 1.090117 2.832222 4.230136 3.107024 35 H 2.161937 4.171019 3.544617 1.090888 2.736751 36 H 2.170837 4.236393 2.700585 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718688 38 H 3.217836 2.404950 2.735697 3.771433 3.741284 39 H 3.746714 3.873323 2.128295 3.621136 4.934113 40 H 5.150160 5.083099 3.426088 5.633015 6.461777 41 H 5.619021 5.714861 3.426162 5.380434 7.020253 42 H 5.078937 2.872484 3.903487 6.380748 5.604765 43 H 4.946233 5.441164 7.184535 5.796174 3.496981 44 H 6.482103 4.455649 5.010255 7.272324 6.979280 45 H 6.352390 6.867381 8.598830 6.902606 4.858217 46 H 4.552315 5.179715 6.189250 4.603393 3.702327 47 H 8.295291 8.715242 10.415141 8.644090 6.871676 48 H 7.033785 7.480740 8.555476 6.964767 6.130229 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631933 6.808522 0.000000 19 C 1.384411 2.782277 7.990681 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720204 4.288938 6.806589 4.478958 4.968627 22 C 6.648114 7.285487 1.372740 7.999757 8.550138 23 C 2.367919 2.385909 8.639042 1.386727 1.385781 24 C 7.903849 7.786318 1.469629 9.254927 9.154904 25 C 4.861506 4.328642 7.237769 5.529092 5.053328 26 C 9.117627 9.145215 2.510049 10.482713 10.510227 27 C 8.097939 7.561354 2.478921 9.399771 8.933406 28 C 10.310581 10.136679 3.778514 11.668285 11.514810 29 C 9.417353 8.728043 3.758380 10.702021 10.089645 30 C 10.451007 9.955829 4.270742 11.774005 11.330046 31 C 11.795464 11.172369 5.699779 13.103954 12.536802 32 H 2.737329 3.840787 4.307101 3.963160 4.805922 33 H 4.134279 4.488498 3.602869 5.466097 5.744432 34 H 2.891727 4.130455 4.755245 4.170799 5.125254 35 H 4.566239 3.837866 4.079911 5.586679 4.992750 36 H 3.377534 2.988430 5.339506 4.157658 3.834860 37 H 4.549274 4.619432 4.296246 5.509129 5.565849 38 H 4.019688 2.911167 4.912682 5.076484 4.230149 39 H 3.350049 1.084237 6.598167 3.866425 2.150024 40 H 2.152632 3.865596 8.642471 1.083369 3.409816 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644252 4.777211 7.078322 4.329990 5.335711 43 H 7.566089 8.324832 2.218450 8.906876 9.576062 44 H 5.749543 4.879495 7.945278 6.311815 5.509602 45 H 9.243673 9.539394 2.743480 10.610967 10.878276 46 H 7.330857 6.597828 2.663345 8.588052 7.958787 47 H 11.244285 11.168489 4.655468 12.610671 12.545274 48 H 9.755286 8.808450 4.626447 10.985256 10.136983 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029945 8.838849 0.000000 24 C 7.794588 2.538646 9.791057 0.000000 25 C 2.086570 7.652993 5.590008 7.924530 0.000000 26 C 8.852644 3.030026 11.093489 1.402127 9.055854 27 C 7.936151 3.772590 9.744824 1.401826 7.709561 28 C 9.884029 4.412455 12.195322 2.423650 9.872938 29 C 9.069450 4.954928 10.977518 2.423792 8.649595 30 C 9.987225 5.218170 12.148558 2.801346 9.692584 31 C 11.211026 6.623676 13.417962 4.230403 10.765423 32 H 4.929347 4.213961 4.830002 5.685373 6.023656 33 H 3.208298 3.810968 6.127739 4.619798 3.868348 34 H 2.646650 4.575539 5.115141 6.014895 4.133099 35 H 6.382237 4.856907 5.738604 4.878530 6.504967 36 H 6.127421 5.779515 4.325393 6.384892 6.556325 37 H 6.989397 4.637629 5.936470 5.353068 7.577071 38 H 3.679608 5.651637 5.129465 5.596223 3.147046 39 H 4.684166 7.266554 3.374083 7.406544 4.284258 40 H 4.983910 8.500555 2.161516 9.970635 6.271225 41 H 5.760216 9.423681 2.143443 9.829088 5.527613 42 H 1.081255 6.924639 5.119645 8.182919 3.146343 43 H 7.595602 1.080581 9.809719 2.947933 8.457562 44 H 3.131922 8.474915 6.178964 8.491109 1.081304 45 H 9.020306 2.734645 11.339594 2.163449 9.450572 46 H 7.315762 4.032623 8.835665 2.144818 6.982123 47 H 10.746651 5.075064 13.187783 3.407519 10.795570 48 H 9.384392 5.896532 11.128797 3.407726 8.735530 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133301 8.072623 7.511669 8.386581 33 H 5.709779 4.911659 6.804993 6.148449 6.999052 34 H 7.048181 6.464226 8.264055 7.770622 8.588560 35 H 6.211566 4.667491 7.149908 5.852132 7.001040 36 H 7.676296 6.349109 8.732412 7.586783 8.698680 37 H 6.506700 5.546834 7.603058 6.796033 7.734545 38 H 6.924810 5.236950 7.774036 6.310448 7.511435 39 H 8.794836 7.002204 9.678294 8.076361 9.363719 40 H 11.139590 10.224132 12.374210 11.553822 12.569817 41 H 11.209316 9.477707 12.141173 10.556060 11.849043 42 H 9.172762 8.486781 10.285327 9.676710 10.519870 43 H 2.924132 4.318471 4.259328 5.319259 5.300021 44 H 9.621320 8.125618 10.326287 8.943207 10.019412 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314958 3.267283 0.000000 34 H 9.949150 2.606434 1.780764 0.000000 35 H 8.242533 3.058884 4.237527 4.730087 0.000000 36 H 9.976703 2.501383 4.709221 4.529975 1.776824 37 H 9.043321 2.479276 4.850797 4.872646 1.774743 38 H 8.676907 4.031684 2.579975 3.457966 3.467103 39 H 10.511521 4.295912 4.523058 4.587546 3.519174 40 H 13.926536 4.492678 6.144102 4.649961 6.461694 41 H 12.992834 5.783573 6.598871 6.127118 5.550911 42 H 11.790432 4.886852 3.595797 2.547119 6.814275 43 H 6.634991 5.148145 4.651356 5.356385 5.914042 44 H 10.994610 6.956054 4.761086 5.185180 7.101983 45 H 4.581163 6.839941 5.913861 7.067249 6.678395 46 H 4.599323 5.561067 4.424147 5.957909 3.807744 47 H 2.672071 8.952577 7.694240 9.104406 8.170297 48 H 2.674057 8.040042 6.640446 8.296729 6.068960 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972043 4.807061 0.000000 39 H 3.126651 4.676646 2.427348 0.000000 40 H 4.968809 6.162075 6.053182 4.949699 0.000000 41 H 4.497176 6.266442 4.782462 2.502806 4.297324 42 H 6.390991 7.161925 4.508359 5.347389 4.613549 43 H 6.816739 5.600456 6.645060 8.327401 9.339368 44 H 7.239613 8.323978 3.672054 4.670913 7.088244 45 H 7.989407 6.720097 7.451795 9.301065 11.178765 46 H 5.514392 4.931873 4.326839 5.982579 9.464927 47 H 9.719781 8.518030 8.804429 10.736518 13.278719 48 H 7.830806 7.208417 6.398055 8.050655 11.895058 41 42 43 44 45 41 H 0.000000 42 H 6.216456 0.000000 43 H 10.468831 7.588600 0.000000 44 H 5.794828 4.163030 9.281435 0.000000 45 H 11.648697 9.217483 2.264302 10.098725 0.000000 46 H 8.457018 7.930630 4.785625 7.373524 4.294284 47 H 13.193121 11.100832 4.711442 11.255851 2.455787 48 H 10.499108 10.081693 6.340763 8.909237 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757884 0.0627440 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6972534024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2834. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2789 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2834. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2432 1645. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000001455 -0.000001162 2 9 0.000000156 -0.000001130 -0.000000429 3 9 0.000000049 0.000000369 -0.000000054 4 8 -0.000000183 0.000000596 0.000000073 5 7 -0.000000143 -0.000000773 0.000001210 6 7 0.000000223 -0.000000007 -0.000000665 7 7 -0.000000093 0.000000207 0.000001536 8 7 -0.000000093 -0.000000363 0.000002094 9 7 -0.000000051 0.000001443 0.000000012 10 6 0.000000198 -0.000000081 0.000000153 11 6 0.000000019 0.000000004 -0.000000612 12 6 -0.000000050 -0.000000497 0.000000521 13 6 0.000000045 0.000000153 -0.000000260 14 6 0.000000192 0.000000318 -0.000001365 15 6 0.000000117 -0.000000575 -0.000000489 16 6 -0.000000144 -0.000000653 0.000000251 17 6 -0.000000153 0.000000753 0.000000022 18 6 -0.000000144 -0.000000528 -0.000000769 19 6 0.000000228 -0.000000382 -0.000000110 20 6 -0.000000251 0.000000812 0.000000190 21 6 0.000000121 -0.000001023 0.000001842 22 6 0.000000358 -0.000001104 -0.000000672 23 6 -0.000000010 0.000000360 -0.000000473 24 6 0.000000144 -0.000000041 -0.000000462 25 6 -0.000000467 0.000000012 0.000002355 26 6 0.000000251 -0.000000431 -0.000000557 27 6 -0.000000079 0.000000766 -0.000000391 28 6 0.000000037 -0.000000055 -0.000000378 29 6 0.000000015 0.000001048 -0.000000022 30 6 0.000000079 0.000000770 -0.000000368 31 6 -0.000000488 0.000000965 0.000000151 32 1 0.000000165 -0.000000638 -0.000000982 33 1 -0.000000041 -0.000000619 0.000000667 34 1 0.000000052 -0.000001257 0.000000384 35 1 0.000000015 0.000000935 -0.000001070 36 1 0.000000047 0.000000660 -0.000001284 37 1 0.000000123 0.000000357 -0.000001789 38 1 -0.000000090 0.000000666 0.000000824 39 1 -0.000000108 0.000001191 0.000000278 40 1 0.000000096 -0.000000884 -0.000000368 41 1 -0.000000164 0.000001385 0.000000213 42 1 -0.000000073 -0.000001438 0.000001558 43 1 0.000000300 -0.000001519 -0.000000848 44 1 -0.000000278 0.000000388 0.000002639 45 1 0.000000151 -0.000000968 -0.000000795 46 1 -0.000000071 0.000000934 -0.000000153 47 1 0.000000060 -0.000000297 -0.000000535 48 1 -0.000000217 0.000001623 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002639 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000066 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 3.59D-11 DEPred=-2.86D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-8.24661566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41029 0.58971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R40 2.64964 0.00000 -0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 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1.85584 A18 1.91900 -0.00000 -0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94493 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 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1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 -0.00000 0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 -0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 -0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 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0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 -0.00000 -0.00000 0.00000 -0.00000 3.13883 D30 -0.90734 0.00000 0.00001 0.00000 0.00001 -0.90733 D31 1.25609 0.00000 0.00001 0.00000 0.00001 1.25610 D32 -2.97755 0.00000 0.00001 0.00000 0.00001 -2.97754 D33 -2.97795 0.00000 0.00001 0.00000 0.00001 -2.97794 D34 -0.81451 0.00000 0.00001 0.00000 0.00001 -0.81451 D35 1.23503 0.00000 0.00001 0.00000 0.00001 1.23503 D36 1.18913 0.00000 0.00001 0.00000 0.00001 1.18914 D37 -2.93062 0.00000 0.00001 0.00000 0.00001 -2.93061 D38 -0.88108 0.00000 0.00001 0.00000 0.00001 -0.88107 D39 1.17210 -0.00000 -0.00000 -0.00000 -0.00000 1.17210 D40 -0.91221 0.00000 -0.00000 -0.00000 -0.00001 -0.91222 D41 -3.01295 0.00000 -0.00000 -0.00000 -0.00000 -3.01295 D42 -3.05993 -0.00000 -0.00000 -0.00000 -0.00000 -3.05994 D43 1.13894 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 -0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00001 -0.00000 0.00000 0.01396 D103 0.00488 0.00000 0.00000 -0.00000 0.00000 0.00488 D104 -3.12840 -0.00000 0.00000 -0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00275 D107 -0.00401 -0.00000 -0.00000 0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 -0.00000 0.00000 -0.00000 3.13958 D109 -0.00242 0.00000 -0.00000 0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 -0.00000 0.00000 -0.00000 3.13097 D112 -0.00671 0.00000 -0.00000 0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000042 0.000004 NO Predicted change in Energy=-3.887367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721249 2.571820 2 9 0 -3.563304 -1.081511 1.750255 3 9 0 -7.003146 -1.086612 -1.416461 4 8 0 -0.861109 0.263017 -1.266417 5 7 0 -2.108793 2.032587 0.713274 6 7 0 1.543381 -1.030781 0.240098 7 7 0 -1.804680 2.730437 -0.400522 8 7 0 -3.487973 3.731863 0.714510 9 7 0 8.626446 0.976602 -1.667284 10 6 0 -1.548772 -0.219158 -0.143083 11 6 0 -0.888389 -1.573940 0.260456 12 6 0 -1.411877 0.799740 1.011146 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801919 -2.522860 -0.936003 15 6 0 0.473208 -1.397043 0.874661 16 6 0 -3.961895 -0.872441 0.475505 17 6 0 -3.506024 -0.265226 -1.770078 18 6 0 2.642917 -0.977243 1.065331 19 6 0 -5.298926 -1.091091 0.190665 20 6 0 -4.839357 -0.472334 -2.107390 21 6 0 -3.115109 2.640400 1.360360 22 6 0 2.394473 -1.319063 2.371413 23 6 0 -5.715842 -0.882087 -1.115287 24 6 0 3.936046 -0.568144 0.499410 25 6 0 -2.661451 3.737622 -0.355471 26 6 0 5.118841 -0.609037 1.251263 27 6 0 3.995111 -0.122734 -0.828459 28 6 0 6.325092 -0.212457 0.699467 29 6 0 5.196990 0.275470 -1.390854 30 6 0 6.371538 0.234044 -0.628602 31 6 0 7.614825 0.643478 -1.202018 32 1 0 -1.536541 -2.017189 1.023374 33 1 0 -0.351220 1.024851 1.150458 34 1 0 -1.821701 0.405571 1.941216 35 1 0 -0.139622 -2.106759 -1.696436 36 1 0 -1.790437 -2.680086 -1.375174 37 1 0 -0.406718 -3.491404 -0.618877 38 1 0 -1.041925 1.220494 -1.327633 39 1 0 -2.795740 0.047134 -2.527375 40 1 0 -5.987950 -1.412741 0.962335 41 1 0 -5.199576 -0.321578 -3.118697 42 1 0 -3.531532 2.262173 2.283750 43 1 0 3.077077 -1.351393 3.208469 44 1 0 -2.680765 4.500107 -1.121932 45 1 0 5.103971 -0.961147 2.277614 46 1 0 3.079665 -0.093602 -1.408904 47 1 0 7.235625 -0.248660 1.288014 48 1 0 5.233726 0.620549 -2.418744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608800 4.267310 6.290360 0.000000 5 N 5.067102 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325540 8.705770 3.118505 4.790250 7 N 5.927951 4.716943 6.528863 2.779975 1.349082 8 N 7.147251 4.924126 6.333655 4.780939 2.188533 9 N 9.349039 12.825966 15.767178 9.522793 11.046606 10 C 3.857077 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665046 2.951954 6.380744 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905473 14 C 3.915703 4.113237 6.383483 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453942 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244772 9.960813 4.387880 5.635758 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947521 3.769021 6.059553 4.199098 1.341949 22 C 1.711967 5.994779 10.134952 5.131822 5.853408 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620263 11.117792 5.178965 6.584043 25 C 7.067913 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709298 12.421248 6.546679 7.714034 27 C 4.969550 8.043548 11.056060 4.891164 6.654321 28 C 6.078417 9.981973 13.523433 7.465404 8.727590 29 C 6.287439 9.404824 12.275962 6.059390 7.803158 30 C 6.763993 10.300036 13.462801 7.260773 8.772195 31 C 8.189153 11.689400 14.721558 8.484713 10.007333 32 H 2.771179 2.347684 6.058262 3.301317 4.101747 33 H 3.279882 3.887673 7.436093 2.584892 2.072613 34 H 3.390621 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965120 6.944569 2.514220 5.178661 36 H 4.786862 3.932786 5.450981 3.088257 5.164518 37 H 3.825541 4.624328 7.066260 3.836855 5.931793 38 H 5.200372 4.596736 6.392713 0.976322 2.441927 39 H 6.453552 4.490113 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849637 3.386127 6.079312 4.871496 2.131499 43 H 2.447902 6.803961 11.093736 6.175778 6.676119 44 H 8.004251 6.338990 7.069735 4.613562 3.127905 45 H 4.436945 8.684138 12.658761 7.045631 7.964520 46 H 4.894650 7.421946 10.131594 3.959441 5.995366 47 H 6.780631 10.840857 14.517539 8.505530 9.636003 48 H 7.110597 9.882576 12.395968 6.213107 8.106540 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653122 12.650041 0.000000 10 C 3.219778 2.971847 4.484031 10.357997 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560741 2.423776 3.604928 10.391015 1.545683 13 C 4.661747 3.413566 4.376849 11.802353 1.533383 14 C 3.018269 5.374886 7.004330 10.083406 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512581 4.289724 4.634797 12.902590 2.575382 17 C 5.488476 3.707324 4.706402 12.196291 2.545599 18 C 1.375811 5.973000 7.738641 6.862019 4.427778 19 C 6.842751 5.211846 5.178306 14.200116 3.864622 20 C 6.823628 4.730793 5.240671 13.550681 3.840644 21 C 6.036065 2.196824 1.321908 12.239238 3.590379 22 C 2.313000 6.458712 7.928452 7.772943 4.804337 23 C 7.386169 5.372002 5.440596 14.472755 4.330026 24 C 2.450739 6.681800 8.582097 5.392648 5.533337 25 C 6.385372 1.323068 1.352047 11.694473 4.115735 26 C 3.739551 7.862292 9.654469 4.830678 6.822996 27 C 2.824419 6.477753 8.557757 4.833366 5.586920 28 C 4.872929 8.715721 10.576112 3.508789 7.918818 29 C 4.208938 7.485386 9.581638 3.511291 6.878001 30 C 5.066115 8.551873 10.547447 2.591305 7.948109 31 C 6.461059 9.681160 11.682608 1.162248 9.264826 32 H 3.327528 4.963802 6.079069 10.931090 2.143289 33 H 2.940049 2.725272 4.166195 9.409595 2.157530 34 H 4.034933 3.299853 3.917332 11.068474 2.192961 35 H 2.782156 5.277336 7.149379 9.292573 2.821640 36 H 4.055077 5.497627 6.954243 11.043919 2.762719 37 H 3.255056 6.380696 7.965403 10.132141 3.498323 38 H 3.769592 1.929056 4.057151 9.677409 1.932008 39 H 5.258210 3.564522 4.956434 11.492171 2.703829 40 H 7.575518 6.043430 5.725229 15.040094 4.727884 41 H 7.566501 5.313058 5.835533 13.962477 4.710960 42 H 6.385515 3.225927 2.150441 12.848338 3.997231 43 H 3.356522 7.315579 8.669441 7.745193 5.823515 44 H 7.091491 2.102306 2.148093 11.856033 4.950860 45 H 4.102941 8.278265 9.914088 5.632488 7.118238 46 H 2.440836 5.731392 7.891574 5.654987 4.800052 47 H 5.840504 9.667124 11.452905 3.488471 8.900255 48 H 4.838903 7.619974 9.775766 3.493138 7.203196 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427411 5.898386 4.273309 2.218158 19 C 4.437437 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891701 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543759 7.031997 5.322560 3.580382 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685252 8.328175 6.595624 4.727017 27 C 5.209635 5.785380 7.039585 5.365042 4.114399 28 C 7.353956 7.809122 9.428931 7.668573 5.973147 29 C 6.571071 7.051354 8.307929 6.635093 5.499452 30 C 7.534305 7.974355 9.425682 7.691131 6.301630 31 C 8.908446 9.295368 10.723865 8.996558 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461772 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903507 6.380763 5.604761 43 H 4.946233 5.441168 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352387 6.867383 8.598831 6.902596 4.858215 46 H 4.552319 5.179638 6.189229 4.603436 3.702329 47 H 8.295290 8.715222 10.415137 8.644094 6.871676 48 H 7.033789 7.480662 8.555454 6.964809 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808524 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806559 4.478981 4.968644 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903837 7.786318 1.469629 9.254918 9.154905 25 C 4.861518 4.328649 7.237745 5.529106 5.053338 26 C 9.117618 9.145218 2.510049 10.482706 10.510231 27 C 8.097921 7.561348 2.478922 9.399758 8.933404 28 C 10.310569 10.136680 3.778514 11.668276 11.514812 29 C 9.417334 8.728036 3.758380 10.702006 10.089643 30 C 10.450990 9.955826 4.270742 11.773992 11.330046 31 C 11.795446 11.172364 5.699779 13.103941 12.536801 32 H 2.737325 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602844 5.466096 5.744433 34 H 2.891722 4.130450 4.755225 4.170794 5.125249 35 H 4.566250 3.837881 4.079913 5.586694 4.992769 36 H 3.377546 2.988434 5.339510 4.157673 3.834869 37 H 4.549277 4.619436 4.296259 5.509134 5.565856 38 H 4.019690 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644279 4.777229 7.078290 4.330019 5.335732 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749554 4.879502 7.945255 6.311828 5.509611 45 H 9.243668 9.539399 2.743479 10.610962 10.878280 46 H 7.330836 6.597818 2.663345 8.588037 7.958783 47 H 11.244275 11.168492 4.655468 12.610663 12.545277 48 H 9.755263 8.808439 4.626447 10.985240 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029965 8.838847 0.000000 24 C 7.794535 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590021 7.924482 0.000000 26 C 8.852609 3.030026 11.093488 1.402127 9.055826 27 C 7.936061 3.772589 9.744818 1.401826 7.709467 28 C 9.883976 4.412454 12.195319 2.423649 9.872891 29 C 9.069347 4.954926 10.977512 2.423791 8.649486 30 C 9.987141 5.218168 12.148553 2.801346 9.692499 31 C 11.210931 6.623674 13.417956 4.230402 10.765325 32 H 4.929358 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619756 3.868348 34 H 2.646651 4.575538 5.115135 6.014863 4.133100 35 H 6.382245 4.856902 5.738622 4.878540 6.504967 36 H 6.127435 5.779512 4.325406 6.384902 6.556327 37 H 6.989405 4.637625 5.936477 5.353094 7.577072 38 H 3.679610 5.651648 5.129467 5.596205 3.147045 39 H 4.684176 7.266562 3.374083 7.406547 4.284262 40 H 4.983933 8.500546 2.161516 9.970624 6.271239 41 H 5.760231 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924628 5.119671 8.182866 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457567 44 H 3.131922 8.474918 6.178975 8.491061 1.081304 45 H 9.020298 2.734645 11.339593 2.163448 9.450574 46 H 7.315655 4.032622 8.835658 2.144818 6.982006 47 H 10.746609 5.075064 13.187781 3.407519 10.795536 48 H 9.384268 5.896530 11.128789 3.407726 8.735391 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133304 8.072624 7.511673 8.386584 33 H 5.709757 4.911583 6.804959 6.148371 6.998993 34 H 7.048163 6.464171 8.264027 7.770562 8.588513 35 H 6.211565 4.667522 7.149913 5.852164 7.001059 36 H 7.676297 6.349135 8.732419 7.586811 8.698698 37 H 6.506709 5.546887 7.603077 6.796089 7.734585 38 H 6.924806 5.236904 7.774023 6.310399 7.511402 39 H 8.794843 7.002202 9.678299 8.076357 9.363720 40 H 11.139580 10.224117 12.374199 11.553806 12.569802 41 H 11.209323 9.477711 12.141180 10.556065 11.849049 42 H 9.172723 8.486694 10.285271 9.676611 10.519786 43 H 2.924132 4.318469 4.259327 5.319256 5.300018 44 H 9.621293 8.125522 10.326239 8.943092 10.019324 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314894 3.267284 0.000000 34 H 9.949098 2.606438 1.780764 0.000000 35 H 8.242555 3.058884 4.237519 4.730085 0.000000 36 H 9.976724 2.501385 4.709216 4.529978 1.776824 37 H 9.043365 2.479274 4.850792 4.872645 1.774743 38 H 8.676869 4.031684 2.579978 3.457966 3.467100 39 H 10.511520 4.295909 4.523059 4.587542 3.519187 40 H 13.926520 4.492675 6.144101 4.649957 6.461708 41 H 12.992839 5.783569 6.598872 6.127112 5.550931 42 H 11.790337 4.886868 3.595790 2.547121 6.814287 43 H 6.634988 5.148145 4.651361 5.356387 5.914036 44 H 10.994507 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839938 5.913863 7.067250 6.678381 46 H 4.599323 5.561072 4.424053 5.957841 3.807792 47 H 2.672071 8.952577 7.694216 9.104386 8.170297 48 H 2.674057 8.040047 6.640353 8.296657 6.069005 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676649 2.427348 0.000000 40 H 4.968825 6.162080 6.053185 4.949699 0.000000 41 H 4.497183 6.266450 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508362 5.347402 4.613580 43 H 6.816736 5.600451 6.645073 8.327410 9.339357 44 H 7.239611 8.323977 3.672052 4.670916 7.088258 45 H 7.989398 6.720086 7.451806 9.301075 11.178757 46 H 5.514429 4.931943 4.326772 5.982571 9.464911 47 H 9.719784 8.518041 8.804423 10.736525 13.278708 48 H 7.830843 7.208487 6.397989 8.050648 11.895040 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794836 4.163030 9.281442 0.000000 45 H 11.648704 9.217470 2.264306 10.098729 0.000000 46 H 8.457020 7.930529 4.785622 7.373403 4.294283 47 H 13.193129 11.100786 4.711442 11.255817 2.455788 48 H 10.499111 10.081574 6.340758 8.909089 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979182614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 367 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3050 1941. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000253 -0.000001380 -0.000000924 2 9 0.000000173 -0.000001173 -0.000000246 3 9 -0.000000037 0.000000359 -0.000000131 4 8 -0.000000107 0.000000616 0.000000232 5 7 -0.000000274 -0.000000440 0.000001428 6 7 0.000000102 -0.000000095 -0.000000635 7 7 -0.000000081 0.000000115 0.000001547 8 7 -0.000000227 -0.000000762 0.000002426 9 7 -0.000000178 0.000001359 0.000000076 10 6 -0.000000022 -0.000000040 0.000000053 11 6 0.000000080 -0.000000199 -0.000000791 12 6 0.000000052 -0.000000677 0.000000565 13 6 -0.000000023 0.000000078 -0.000000041 14 6 0.000000085 0.000000471 -0.000001288 15 6 0.000000122 -0.000000398 -0.000000698 16 6 0.000000059 -0.000000461 -0.000000342 17 6 -0.000000042 0.000000755 0.000000195 18 6 0.000000099 -0.000000415 -0.000000666 19 6 0.000000053 -0.000000418 -0.000000239 20 6 -0.000000105 0.000000858 0.000000075 21 6 -0.000000053 -0.000000899 0.000001651 22 6 0.000000190 -0.000001151 -0.000000756 23 6 -0.000000004 0.000000257 -0.000000022 24 6 0.000000078 -0.000000050 -0.000000497 25 6 -0.000000184 0.000000061 0.000002188 26 6 0.000000079 -0.000000388 -0.000000571 27 6 -0.000000069 0.000000652 -0.000000234 28 6 0.000000036 -0.000000026 -0.000000409 29 6 -0.000000116 0.000001034 -0.000000117 30 6 -0.000000059 0.000000698 -0.000000208 31 6 -0.000000037 0.000001127 -0.000000079 32 1 0.000000184 -0.000000668 -0.000000941 33 1 0.000000001 -0.000000645 0.000000631 34 1 0.000000096 -0.000001152 0.000000354 35 1 0.000000004 0.000000897 -0.000001068 36 1 0.000000076 0.000000636 -0.000001295 37 1 0.000000162 0.000000295 -0.000001819 38 1 -0.000000141 0.000000673 0.000000776 39 1 -0.000000163 0.000001206 0.000000237 40 1 0.000000143 -0.000000874 -0.000000372 41 1 -0.000000178 0.000001391 0.000000169 42 1 0.000000027 -0.000001420 0.000001410 43 1 0.000000265 -0.000001573 -0.000000868 44 1 -0.000000331 0.000000475 0.000002624 45 1 0.000000183 -0.000000947 -0.000000770 46 1 -0.000000084 0.000000927 -0.000000183 47 1 0.000000098 -0.000000287 -0.000000503 48 1 -0.000000180 0.000001596 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002624 RMS 0.000000727 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 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= -5.14D-11 DEPred=-3.89D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.32396695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72848 0.27152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 -0.00000 0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 0.00000 -0.00000 0.00000 -0.00000 2.89038 R20 2.84244 0.00000 -0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 0.00000 2.61616 R30 2.62832 0.00000 -0.00000 0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R32 2.59410 0.00000 -0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 -0.00000 0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 0.00000 2.64717 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 -0.00000 0.00000 0.00000 1.79029 A9 1.87353 0.00000 -0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 -0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96777 -0.00000 -0.00000 0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 -0.00000 0.00000 1.87442 A21 1.94465 0.00000 -0.00000 0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 0.00000 1.94492 A26 1.90761 0.00000 -0.00000 0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 0.00000 2.10488 A29 2.02965 -0.00000 -0.00000 0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 -0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 0.00000 0.00000 1.90059 A34 1.89727 -0.00000 -0.00000 0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 0.00000 -0.00000 1.89240 A36 1.98245 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.499287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721235 2.571822 2 9 0 -3.563306 -1.081517 1.750252 3 9 0 -7.003142 -1.086618 -1.416472 4 8 0 -0.861108 0.263027 -1.266411 5 7 0 -2.108802 2.032588 0.713283 6 7 0 1.543383 -1.030778 0.240097 7 7 0 -1.804688 2.730443 -0.400510 8 7 0 -3.487991 3.731856 0.714519 9 7 0 8.626454 0.976576 -1.667294 10 6 0 -1.548773 -0.219153 -0.143079 11 6 0 -0.888386 -1.573935 0.260456 12 6 0 -1.411883 0.799742 1.011152 13 6 0 -3.027571 -0.455751 -0.472383 14 6 0 -0.801915 -2.522852 -0.936005 15 6 0 0.473210 -1.397036 0.874661 16 6 0 -3.961895 -0.872444 0.475501 17 6 0 -3.506021 -0.265221 -1.770079 18 6 0 2.642919 -0.977237 1.065331 19 6 0 -5.298925 -1.091097 0.190658 20 6 0 -4.839353 -0.472332 -2.107394 21 6 0 -3.115124 2.640393 1.360366 22 6 0 2.394473 -1.319051 2.371414 23 6 0 -5.715838 -0.882090 -1.115295 24 6 0 3.936049 -0.568144 0.499409 25 6 0 -2.661464 3.737623 -0.355459 26 6 0 5.118843 -0.609027 1.251265 27 6 0 3.995117 -0.122749 -0.828465 28 6 0 6.325095 -0.212454 0.699466 29 6 0 5.196997 0.275449 -1.390863 30 6 0 6.371543 0.234032 -0.628608 31 6 0 7.614832 0.643458 -1.202026 32 1 0 -1.536538 -2.017187 1.023373 33 1 0 -0.351226 1.024856 1.150466 34 1 0 -1.821706 0.405569 1.941221 35 1 0 -0.139620 -2.106748 -1.696437 36 1 0 -1.790433 -2.680079 -1.375175 37 1 0 -0.406711 -3.491396 -0.618881 38 1 0 -1.041927 1.220504 -1.327625 39 1 0 -2.795736 0.047143 -2.527374 40 1 0 -5.987950 -1.412750 0.962326 41 1 0 -5.199570 -0.321574 -3.118701 42 1 0 -3.531549 2.262161 2.283753 43 1 0 3.077077 -1.351378 3.208471 44 1 0 -2.680780 4.500110 -1.121918 45 1 0 5.103970 -0.961124 2.277621 46 1 0 3.079672 -0.093625 -1.408913 47 1 0 7.235626 -0.248649 1.288016 48 1 0 5.233736 0.620515 -2.418757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608795 4.267309 6.290360 0.000000 5 N 5.067095 3.590060 6.182221 2.933816 0.000000 6 N 2.560281 5.325544 8.705770 3.118506 4.790258 7 N 5.927944 4.716943 6.528863 2.779976 1.349082 8 N 7.147244 4.924122 6.333648 4.780938 2.188533 9 N 9.349039 12.825974 15.767179 9.522799 11.046630 10 C 3.857073 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665040 2.951953 6.380744 2.403895 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905472 14 C 3.915706 4.113235 6.383481 2.806028 5.017981 15 C 1.748712 4.142424 7.825694 3.020001 4.295946 16 C 5.219831 1.351878 3.588121 3.733421 3.453940 17 C 6.246782 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244776 9.960813 4.387880 5.635765 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656903 21 C 5.947515 3.769017 6.059548 4.199097 1.341949 22 C 1.711967 5.994782 10.134953 5.131818 5.853407 23 C 7.483951 3.589501 1.337793 4.990244 4.984952 24 C 3.977823 7.620269 11.117793 5.178966 6.584055 25 C 7.067906 5.335864 6.576413 4.017951 2.086813 26 C 4.704571 8.709303 12.421249 6.546678 7.714040 27 C 4.969550 8.043555 11.056061 4.891170 6.654344 28 C 6.078417 9.981979 13.523433 7.465405 8.727601 29 C 6.287439 9.404833 12.275963 6.059397 7.803184 30 C 6.763993 10.300043 13.462802 7.260777 8.772214 31 C 8.189153 11.689408 14.721559 8.484718 10.007355 32 H 2.771180 2.347684 6.058264 3.301317 4.101746 33 H 3.279874 3.887674 7.436093 2.584891 2.072613 34 H 3.390615 2.298057 6.352007 3.351413 2.058505 35 H 4.375483 4.965118 6.944565 2.514220 5.178661 36 H 4.786865 3.932782 5.450978 3.088260 5.164518 37 H 3.825547 4.624328 7.066259 3.836856 5.931793 38 H 5.200366 4.596736 6.392713 0.976322 2.441927 39 H 6.453549 4.490114 4.496863 2.319357 3.862088 40 H 6.927121 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595332 4.753419 5.457016 42 H 5.849632 3.386121 6.079304 4.871494 2.131499 43 H 2.447902 6.803964 11.093737 6.175774 6.676117 44 H 8.004243 6.338988 7.069732 4.613562 3.127905 45 H 4.436945 8.684141 12.658761 7.045628 7.964518 46 H 4.894650 7.421955 10.131595 3.959452 5.995395 47 H 6.780631 10.840861 14.517540 8.505529 9.636011 48 H 7.110598 9.882586 12.395969 6.213117 8.106571 6 7 8 9 10 6 N 0.000000 7 N 5.076095 0.000000 8 N 6.944241 2.253803 0.000000 9 N 7.605097 10.653146 12.650074 0.000000 10 C 3.219781 2.971848 4.484029 10.358003 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560748 2.423776 3.604928 10.391032 1.545683 13 C 4.661749 3.413566 4.376845 11.802358 1.533383 14 C 3.018266 5.374887 7.004328 10.083398 2.548245 15 C 1.296953 4.883745 6.482461 8.864026 2.551787 16 C 5.512583 4.289724 4.634792 12.902596 2.575382 17 C 5.488476 3.707324 4.706398 12.196293 2.545599 18 C 1.375811 5.973005 7.738649 6.862019 4.427779 19 C 6.842753 5.211845 5.178300 14.200121 3.864622 20 C 6.823628 4.730793 5.240665 13.550682 3.840644 21 C 6.036074 2.196824 1.321908 12.239268 3.590377 22 C 2.313000 6.458709 7.928452 7.772943 4.804336 23 C 7.386169 5.372002 5.440590 14.472757 4.330026 24 C 2.450739 6.681811 8.582112 5.392648 5.533341 25 C 6.385380 1.323068 1.352047 11.694503 4.115734 26 C 3.739551 7.862296 9.654479 4.830679 6.822998 27 C 2.824419 6.477776 8.557785 4.833366 5.586928 28 C 4.872929 8.715730 10.576127 3.508789 7.918820 29 C 4.208937 7.485412 9.581670 3.511291 6.878009 30 C 5.066115 8.551892 10.547473 2.591305 7.948114 31 C 6.461059 9.681182 11.682638 1.162248 9.264833 32 H 3.327528 4.963802 6.079067 10.931089 2.143289 33 H 2.940060 2.725271 4.166196 9.409615 2.157531 34 H 4.034940 3.299853 3.917332 11.068490 2.192961 35 H 2.782153 5.277338 7.149378 9.292566 2.821639 36 H 4.055075 5.497629 6.954239 11.043912 2.762719 37 H 3.255050 6.380697 7.965401 10.132127 3.498323 38 H 3.769596 1.929057 4.057151 9.677420 1.932008 39 H 5.258210 3.564523 4.956430 11.492172 2.703829 40 H 7.575520 6.043430 5.725223 15.040099 4.727884 41 H 7.566500 5.313059 5.835527 13.962476 4.710960 42 H 6.385524 3.225927 2.150441 12.848367 3.997229 43 H 3.356522 7.315575 8.669440 7.745194 5.823514 44 H 7.091499 2.102306 2.148093 11.856064 4.950860 45 H 4.102942 8.278261 9.914088 5.632488 7.118237 46 H 2.440835 5.731423 7.891607 5.654987 4.800062 47 H 5.840504 9.667129 11.452916 3.488472 8.900257 48 H 4.838902 7.620008 9.775806 3.493138 7.203206 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072685 0.000000 15 C 1.504156 2.897937 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834275 4.483825 17 C 3.561996 3.640715 1.396149 3.620051 4.910187 18 C 3.670694 4.427416 5.898387 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852050 5.820567 20 C 4.736072 4.805315 2.440510 4.677359 6.162066 21 C 4.891699 2.531991 3.598991 6.106010 5.423365 22 C 3.911302 4.563765 6.183125 4.754478 2.436720 23 C 5.067113 5.086685 2.796763 5.183714 6.521458 24 C 4.933953 5.543769 7.031999 5.322556 3.580382 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164378 6.685257 8.328176 6.595624 4.727017 27 C 5.209635 5.785398 7.039590 5.365033 4.114399 28 C 7.353956 7.809130 9.428933 7.668571 5.973147 29 C 6.571070 7.051372 8.307934 6.635084 5.499452 30 C 7.534305 7.974369 9.425686 7.691125 6.301630 31 C 8.908446 9.295384 10.723870 8.996551 7.712264 32 H 1.094813 2.819713 2.626509 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573194 34 H 2.759437 1.090117 2.832219 4.230136 3.107021 35 H 2.161937 4.171017 3.544624 1.090888 2.736750 36 H 2.170837 4.236392 2.700589 1.093050 3.439774 37 H 2.163770 4.699069 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633022 6.461774 41 H 5.619023 5.714859 3.426162 5.380442 7.020257 42 H 5.078944 2.872485 3.903502 6.380759 5.604762 43 H 4.946233 5.441167 7.184536 5.796172 3.496981 44 H 6.482103 4.455649 5.010261 7.272324 6.979278 45 H 6.352388 6.867382 8.598830 6.902599 4.858215 46 H 4.552318 5.179661 6.189236 4.603424 3.702329 47 H 8.295290 8.715227 10.415138 8.644093 6.871676 48 H 7.033788 7.480685 8.555460 6.964797 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631927 6.808523 0.000000 19 C 1.384411 2.782277 7.990676 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720219 4.288949 6.806567 4.478975 4.968639 22 C 6.648110 7.285490 1.372740 7.999752 8.550140 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903841 7.786318 1.469629 9.254920 9.154905 25 C 4.861516 4.328647 7.237751 5.529103 5.053335 26 C 9.117620 9.145217 2.510049 10.482708 10.510230 27 C 8.097927 7.561350 2.478922 9.399762 8.933405 28 C 10.310573 10.136680 3.778514 11.668279 11.514812 29 C 9.417340 8.728039 3.758380 10.702011 10.089644 30 C 10.450995 9.955827 4.270742 11.773996 11.330046 31 C 11.795452 11.172366 5.699779 13.103945 12.536802 32 H 2.737326 3.840784 4.307101 3.963157 4.805920 33 H 4.134278 4.488498 3.602851 5.466096 5.744433 34 H 2.891723 4.130451 4.755231 4.170794 5.125249 35 H 4.566247 3.837878 4.079912 5.586690 4.992764 36 H 3.377543 2.988433 5.339509 4.157669 3.834867 37 H 4.549276 4.619436 4.296255 5.509133 5.565854 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642464 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644273 4.777224 7.078299 4.330012 5.335726 43 H 7.566084 8.324835 2.218450 8.906871 9.576064 44 H 5.749552 4.879500 7.945260 6.311825 5.509608 45 H 9.243669 9.539398 2.743479 10.610963 10.878279 46 H 7.330842 6.597821 2.663345 8.588042 7.958784 47 H 11.244278 11.168492 4.655468 12.610665 12.545277 48 H 9.755270 8.808443 4.626447 10.985245 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029959 8.838848 0.000000 24 C 7.794550 2.538646 9.791055 0.000000 25 C 2.086570 7.652993 5.590017 7.924495 0.000000 26 C 8.852618 3.030026 11.093488 1.402127 9.055833 27 C 7.936086 3.772589 9.744820 1.401826 7.709493 28 C 9.883990 4.412454 12.195320 2.423649 9.872903 29 C 9.069376 4.954926 10.977514 2.423791 8.649516 30 C 9.987165 5.218169 12.148555 2.801346 9.692523 31 C 11.210958 6.623674 13.417958 4.230402 10.765352 32 H 4.929356 4.213960 4.830000 5.685374 6.023660 33 H 3.208294 3.810969 6.127738 4.619768 3.868348 34 H 2.646650 4.575539 5.115136 6.014872 4.133100 35 H 6.382243 4.856904 5.738617 4.878537 6.504967 36 H 6.127432 5.779513 4.325403 6.384899 6.556327 37 H 6.989403 4.637627 5.936476 5.353087 7.577072 38 H 3.679610 5.651644 5.129467 5.596209 3.147046 39 H 4.684173 7.266560 3.374083 7.406546 4.284261 40 H 4.983927 8.500549 2.161516 9.970627 6.271236 41 H 5.760226 9.423685 2.143443 9.829093 5.527619 42 H 1.081255 6.924631 5.119664 8.182881 3.146343 43 H 7.595597 1.080581 9.809717 2.947932 8.457564 44 H 3.131922 8.474916 6.178972 8.491073 1.081304 45 H 9.020299 2.734645 11.339593 2.163449 9.450572 46 H 7.315686 4.032622 8.835660 2.144818 6.982039 47 H 10.746620 5.075064 13.187782 3.407519 10.795544 48 H 9.384303 5.896530 11.128792 3.407726 8.735431 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133303 8.072623 7.511672 8.386583 33 H 5.709763 4.911605 6.804969 6.148394 6.999010 34 H 7.048168 6.464187 8.264035 7.770580 8.588526 35 H 6.211565 4.667513 7.149912 5.852155 7.001054 36 H 7.676297 6.349128 8.732417 7.586803 8.698693 37 H 6.506707 5.546873 7.603072 6.796074 7.734574 38 H 6.924806 5.236917 7.774026 6.310412 7.511411 39 H 8.794841 7.002203 9.678298 8.076359 9.363720 40 H 11.139583 10.224121 12.374202 11.553811 12.569806 41 H 11.209321 9.477710 12.141179 10.556064 11.849048 42 H 9.172733 8.486719 10.285286 9.676640 10.519810 43 H 2.924132 4.318469 4.259327 5.319257 5.300019 44 H 9.621299 8.125548 10.326252 8.943124 10.019348 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314913 3.267284 0.000000 34 H 9.949113 2.606437 1.780764 0.000000 35 H 8.242548 3.058884 4.237521 4.730086 0.000000 36 H 9.976718 2.501384 4.709218 4.529977 1.776824 37 H 9.043353 2.479274 4.850794 4.872645 1.774743 38 H 8.676879 4.031684 2.579977 3.457966 3.467101 39 H 10.511521 4.295910 4.523059 4.587542 3.519184 40 H 13.926525 4.492676 6.144101 4.649957 6.461704 41 H 12.992838 5.783571 6.598872 6.127113 5.550926 42 H 11.790364 4.886865 3.595791 2.547121 6.814284 43 H 6.634989 5.148145 4.651359 5.356386 5.914038 44 H 10.994535 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913862 7.067249 6.678385 46 H 4.599323 5.561070 4.424080 5.957861 3.807778 47 H 2.672071 8.952577 7.694223 9.104392 8.170297 48 H 2.674057 8.040046 6.640380 8.296679 6.068992 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126650 4.676649 2.427349 0.000000 40 H 4.968821 6.162079 6.053185 4.949699 0.000000 41 H 4.497182 6.266448 4.782464 2.502806 4.297323 42 H 6.391008 7.161935 4.508361 5.347398 4.613572 43 H 6.816738 5.600453 6.645069 8.327407 9.339360 44 H 7.239612 8.323978 3.672053 4.670914 7.088255 45 H 7.989401 6.720090 7.451802 9.301072 11.178759 46 H 5.514418 4.931923 4.326791 5.982574 9.464916 47 H 9.719783 8.518038 8.804424 10.736523 13.278711 48 H 7.830832 7.208467 6.398007 8.050651 11.895046 41 42 43 44 45 41 H 0.000000 42 H 6.216470 0.000000 43 H 10.468835 7.588591 0.000000 44 H 5.794833 4.163030 9.281438 0.000000 45 H 11.648702 9.217473 2.264305 10.098726 0.000000 46 H 8.457020 7.930558 4.785623 7.373437 4.294283 47 H 13.193127 11.100798 4.711442 11.255825 2.455788 48 H 10.499111 10.081608 6.340760 8.909131 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757877 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6977062222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2091. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1286 578. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000221 -0.000001359 -0.000000950 2 9 0.000000167 -0.000001162 -0.000000311 3 9 -0.000000003 0.000000366 -0.000000107 4 8 -0.000000112 0.000000634 0.000000220 5 7 -0.000000076 -0.000000573 0.000001286 6 7 0.000000111 -0.000000024 -0.000000590 7 7 -0.000000198 0.000000142 0.000001623 8 7 -0.000000170 -0.000000528 0.000002296 9 7 -0.000000175 0.000001394 0.000000080 10 6 0.000000041 -0.000000024 0.000000055 11 6 0.000000101 -0.000000181 -0.000000746 12 6 0.000000009 -0.000000624 0.000000561 13 6 0.000000018 0.000000091 -0.000000059 14 6 0.000000103 0.000000442 -0.000001295 15 6 0.000000130 -0.000000476 -0.000000698 16 6 0.000000020 -0.000000512 -0.000000150 17 6 -0.000000113 0.000000752 0.000000094 18 6 0.000000065 -0.000000438 -0.000000685 19 6 0.000000085 -0.000000408 -0.000000207 20 6 -0.000000120 0.000000848 0.000000106 21 6 -0.000000049 -0.000000930 0.000001662 22 6 0.000000252 -0.000001161 -0.000000798 23 6 -0.000000034 0.000000285 -0.000000160 24 6 0.000000072 -0.000000056 -0.000000477 25 6 -0.000000253 -0.000000006 0.000002222 26 6 0.000000058 -0.000000414 -0.000000585 27 6 -0.000000086 0.000000659 -0.000000212 28 6 0.000000032 -0.000000081 -0.000000294 29 6 -0.000000215 0.000001052 -0.000000162 30 6 -0.000000109 0.000000693 -0.000000189 31 6 0.000000081 0.000001137 -0.000000135 32 1 0.000000166 -0.000000655 -0.000000950 33 1 -0.000000002 -0.000000652 0.000000634 34 1 0.000000085 -0.000001180 0.000000375 35 1 0.000000011 0.000000905 -0.000001076 36 1 0.000000063 0.000000638 -0.000001298 37 1 0.000000154 0.000000306 -0.000001813 38 1 -0.000000142 0.000000647 0.000000789 39 1 -0.000000149 0.000001197 0.000000249 40 1 0.000000125 -0.000000872 -0.000000362 41 1 -0.000000167 0.000001385 0.000000189 42 1 -0.000000007 -0.000001451 0.000001503 43 1 0.000000262 -0.000001573 -0.000000867 44 1 -0.000000326 0.000000445 0.000002652 45 1 0.000000192 -0.000000961 -0.000000790 46 1 -0.000000071 0.000000942 -0.000000176 47 1 0.000000122 -0.000000292 -0.000000515 48 1 -0.000000168 0.000001631 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002652 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000026 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= -1.82D-11 DEPred=-4.50D-12 R= 4.04D+00 Trust test= 4.04D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.29652409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 -0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 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A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000039 0.000004 NO Predicted change in Energy=-9.272873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721277 2.571815 2 9 0 -3.563299 -1.081501 1.750263 3 9 0 -7.003156 -1.086600 -1.416437 4 8 0 -0.861111 0.262995 -1.266432 5 7 0 -2.108775 2.032586 0.713254 6 7 0 1.543376 -1.030787 0.240098 7 7 0 -1.804663 2.730425 -0.400550 8 7 0 -3.487935 3.731878 0.714491 9 7 0 8.626430 0.976654 -1.667263 10 6 0 -1.548771 -0.219169 -0.143090 11 6 0 -0.888393 -1.573952 0.260455 12 6 0 -1.411866 0.799736 1.011131 13 6 0 -3.027573 -0.455758 -0.472382 14 6 0 -0.801927 -2.522878 -0.936000 15 6 0 0.473205 -1.397057 0.874660 16 6 0 -3.961895 -0.872436 0.475513 17 6 0 -3.506031 -0.265237 -1.770076 18 6 0 2.642913 -0.977254 1.065331 19 6 0 -5.298928 -1.091079 0.190681 20 6 0 -4.839367 -0.472339 -2.107380 21 6 0 -3.115077 2.640415 1.360345 22 6 0 2.394470 -1.319085 2.371410 23 6 0 -5.715849 -0.882080 -1.115271 24 6 0 3.936040 -0.568145 0.499414 25 6 0 -2.661422 3.737619 -0.355498 26 6 0 5.118839 -0.609065 1.251257 27 6 0 3.995097 -0.122694 -0.828443 28 6 0 6.325088 -0.212471 0.699466 29 6 0 5.196974 0.275523 -1.390833 30 6 0 6.371526 0.234070 -0.628590 31 6 0 7.614812 0.643518 -1.202001 32 1 0 -1.536547 -2.017195 1.023375 33 1 0 -0.351207 1.024840 1.150440 34 1 0 -1.821690 0.405575 1.941205 35 1 0 -0.139626 -2.106784 -1.696433 36 1 0 -1.790445 -2.680099 -1.375171 37 1 0 -0.406731 -3.491422 -0.618868 38 1 0 -1.041921 1.220473 -1.327651 39 1 0 -2.795748 0.047114 -2.527378 40 1 0 -5.987951 -1.412720 0.962356 41 1 0 -5.199590 -0.321587 -3.118686 42 1 0 -3.531497 2.262201 2.283741 43 1 0 3.077075 -1.351418 3.208465 44 1 0 -2.680735 4.500098 -1.121965 45 1 0 5.103974 -0.961208 2.277597 46 1 0 3.079647 -0.093543 -1.408882 47 1 0 7.235625 -0.248695 1.288006 48 1 0 5.233705 0.620633 -2.418713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429946 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608811 4.267310 6.290360 0.000000 5 N 5.067116 3.590065 6.182223 2.933815 0.000000 6 N 2.560281 5.325533 8.705770 3.118503 4.790233 7 N 5.927967 4.716945 6.528862 2.779973 1.349082 8 N 7.147264 4.924136 6.333669 4.780942 2.188533 9 N 9.349038 12.825950 15.767178 9.522784 11.046560 10 C 3.857084 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101155 6.359230 2.388828 3.834250 12 C 3.665060 2.951954 6.380743 2.403896 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905474 14 C 3.915696 4.113241 6.383491 2.806024 5.017981 15 C 1.748711 4.142417 7.825694 3.020007 4.295942 16 C 5.219830 1.351878 3.588121 3.733421 3.453944 17 C 6.246786 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244763 9.960812 4.387883 5.635745 19 C 6.524274 2.333409 2.342486 4.863220 4.495269 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947533 3.769031 6.059564 4.199100 1.341949 22 C 1.711967 5.994772 10.134951 5.131830 5.853409 23 C 7.483950 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620252 11.117791 5.178963 6.584019 25 C 7.067928 5.335872 6.576423 4.017952 2.086814 26 C 4.704570 8.709290 12.421249 6.546683 7.714024 27 C 4.969549 8.043531 11.056059 4.891150 6.654270 28 C 6.078417 9.981963 13.523433 7.465405 8.727572 29 C 6.287438 9.404807 12.275961 6.059376 7.803103 30 C 6.763992 10.300021 13.462801 7.260766 8.772156 31 C 8.189152 11.689385 14.721558 8.484705 10.007290 32 H 2.771177 2.347683 6.058259 3.301317 4.101749 33 H 3.279898 3.887672 7.436092 2.584894 2.072613 34 H 3.390632 2.298054 6.352002 3.351413 2.058506 35 H 4.375473 4.965124 6.944582 2.514218 5.178660 36 H 4.786857 3.932794 5.450991 3.088250 5.164519 37 H 3.825530 4.624330 7.066266 3.836854 5.931793 38 H 5.200384 4.596737 6.392715 0.976322 2.441926 39 H 6.453556 4.490113 4.496863 2.319356 3.862089 40 H 6.927116 2.570883 2.606847 5.836095 5.194246 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849648 3.386141 6.079326 4.871500 2.131499 43 H 2.447902 6.803954 11.093734 6.175787 6.676122 44 H 8.004265 6.338995 7.069741 4.613561 3.127905 45 H 4.436944 8.684134 12.658761 7.045641 7.964529 46 H 4.894649 7.421927 10.131592 3.959418 5.995299 47 H 6.780631 10.840849 14.517540 8.505534 9.635994 48 H 7.110597 9.882556 12.395966 6.213087 8.106469 6 7 8 9 10 6 N 0.000000 7 N 5.076072 0.000000 8 N 6.944214 2.253803 0.000000 9 N 7.605097 10.653074 12.649974 0.000000 10 C 3.219772 2.971846 4.484035 10.357984 0.000000 11 C 2.491774 4.450183 5.925841 10.037606 1.560251 12 C 3.560725 2.423776 3.604929 10.390981 1.545683 13 C 4.661745 3.413566 4.376859 11.802345 1.533383 14 C 3.018275 5.374883 7.004336 10.083421 2.548245 15 C 1.296953 4.883743 6.482457 8.864026 2.551788 16 C 5.512577 4.289725 4.634809 12.902579 2.575382 17 C 5.488477 3.707323 4.706413 12.196289 2.545599 18 C 1.375811 5.972990 7.738624 6.862019 4.427775 19 C 6.842748 5.211846 5.178319 14.200109 3.864622 20 C 6.823630 4.730792 5.240683 13.550682 3.840645 21 C 6.036047 2.196824 1.321908 12.239179 3.590383 22 C 2.313000 6.458716 7.928449 7.772942 4.804340 23 C 7.386168 5.372001 5.440610 14.472752 4.330026 24 C 2.450739 6.681778 8.582065 5.392648 5.533330 25 C 6.385356 1.323068 1.352047 11.694412 4.115736 26 C 3.739550 7.862286 9.654453 4.830679 6.822995 27 C 2.824420 6.477700 8.557694 4.833366 5.586904 28 C 4.872928 8.715705 10.576083 3.508789 7.918813 29 C 4.208939 7.485327 9.581567 3.511291 6.877984 30 C 5.066115 8.551834 10.547393 2.591305 7.948098 31 C 6.461059 9.681116 11.682546 1.162248 9.264814 32 H 3.327529 4.963803 6.079076 10.931092 2.143289 33 H 2.940029 2.725274 4.166193 9.409556 2.157531 34 H 4.034919 3.299853 3.917332 11.068441 2.192960 35 H 2.782161 5.277333 7.149384 9.292588 2.821640 36 H 4.055081 5.497623 6.954251 11.043933 2.762717 37 H 3.255068 6.380694 7.965408 10.132169 3.498323 38 H 3.769585 1.929053 4.057152 9.677386 1.932008 39 H 5.258212 3.564520 4.956442 11.492171 2.703829 40 H 7.575514 6.043431 5.725243 15.040085 4.727884 41 H 7.566504 5.313057 5.835545 13.962482 4.710960 42 H 6.385497 3.225927 2.150441 12.848278 3.997237 43 H 3.356522 7.315586 8.669438 7.745191 5.823518 44 H 7.091475 2.102305 2.148093 11.855969 4.950861 45 H 4.102939 8.278278 9.914094 5.632489 7.118242 46 H 2.440838 5.731319 7.891495 5.654987 4.800028 47 H 5.840503 9.667118 11.452886 3.488472 8.900254 48 H 4.838905 7.619897 9.775675 3.493138 7.203174 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483822 17 C 3.561997 3.640715 1.396149 3.620056 4.910190 18 C 3.670694 4.427399 5.898384 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852059 5.820564 20 C 4.736073 4.805315 2.440510 4.677367 6.162068 21 C 4.891704 2.531991 3.599004 6.106018 5.423361 22 C 3.911302 4.563766 6.183126 4.754475 2.436720 23 C 5.067114 5.086684 2.796763 5.183723 6.521458 24 C 4.933953 5.543740 7.031993 5.322567 3.580381 25 C 5.633455 3.472783 4.210955 6.556564 6.140365 26 C 6.164376 6.685245 8.328174 6.595623 4.727016 27 C 5.209637 5.785340 7.039575 5.365062 4.114400 28 C 7.353956 7.809107 9.428928 7.668576 5.973146 29 C 6.571073 7.051312 8.307919 6.635114 5.499453 30 C 7.534306 7.974325 9.425675 7.691144 6.301630 31 C 8.908448 9.295336 10.723857 8.996572 7.712264 32 H 1.094813 2.819716 2.626506 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573188 34 H 2.759436 1.090117 2.832216 4.230136 3.107015 35 H 2.161937 4.171014 3.544633 1.090888 2.736749 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771427 3.741289 39 H 3.746715 3.873321 2.128294 3.621142 4.934120 40 H 5.150161 5.083099 3.426089 5.633032 6.461770 41 H 5.619024 5.714859 3.426162 5.380450 7.020260 42 H 5.078952 2.872485 3.903518 6.380772 5.604758 43 H 4.946233 5.441171 7.184537 5.796168 3.496981 44 H 6.482103 4.455649 5.010267 7.272324 6.979276 45 H 6.352384 6.867389 8.598833 6.902585 4.858212 46 H 4.552322 5.179585 6.189215 4.603466 3.702331 47 H 8.295289 8.715215 10.415137 8.644093 6.871675 48 H 7.033792 7.480610 8.555440 6.964837 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631920 6.808525 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720235 4.288962 6.806542 4.478992 4.968655 22 C 6.648105 7.285494 1.372740 7.999747 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903831 7.786318 1.469629 9.254913 9.154906 25 C 4.861524 4.328655 7.237731 5.529112 5.053344 26 C 9.117614 9.145221 2.510049 10.482702 10.510234 27 C 8.097910 7.561344 2.478922 9.399750 8.933403 28 C 10.310564 10.136682 3.778513 11.668272 11.514815 29 C 9.417322 8.728032 3.758380 10.701998 10.089642 30 C 10.450981 9.955824 4.270742 11.773986 11.330047 31 C 11.795436 11.172363 5.699779 13.103934 12.536802 32 H 2.737323 3.840780 4.307101 3.963153 4.805916 33 H 4.134278 4.488499 3.602829 5.466095 5.744433 34 H 2.891719 4.130448 4.755213 4.170790 5.125246 35 H 4.566257 3.837890 4.079914 5.586703 4.992780 36 H 3.377555 2.988436 5.339512 4.157683 3.834874 37 H 4.549280 4.619439 4.296266 5.509139 5.565859 38 H 4.019692 2.911170 4.912674 5.076487 4.230152 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642456 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644294 4.777240 7.078271 4.330035 5.335745 43 H 7.566079 8.324840 2.218450 8.906865 9.576067 44 H 5.749559 4.879506 7.945242 6.311834 5.509616 45 H 9.243667 9.539404 2.743478 10.610960 10.878284 46 H 7.330821 6.597810 2.663345 8.588027 7.958780 47 H 11.244272 11.168496 4.655468 12.610660 12.545281 48 H 9.755248 8.808433 4.626447 10.985229 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859666 0.000000 23 C 5.029976 8.838846 0.000000 24 C 7.794505 2.538645 9.791053 0.000000 25 C 2.086570 7.652996 5.590027 7.924455 0.000000 26 C 8.852593 3.030026 11.093488 1.402127 9.055816 27 C 7.936003 3.772587 9.744815 1.401826 7.709407 28 C 9.883949 4.412453 12.195319 2.423649 9.872869 29 C 9.069283 4.954925 10.977508 2.423791 8.649418 30 C 9.987092 5.218167 12.148551 2.801346 9.692451 31 C 11.210876 6.623673 13.417954 4.230402 10.765269 32 H 4.929365 4.213960 4.829996 5.685375 6.023664 33 H 3.208289 3.810971 6.127738 4.619732 3.868348 34 H 2.646651 4.575537 5.115132 6.014844 4.133100 35 H 6.382249 4.856899 5.738633 4.878546 6.504968 36 H 6.127444 5.779511 4.325415 6.384908 6.556329 37 H 6.989410 4.637623 5.936482 5.353108 7.577073 38 H 3.679611 5.651654 5.129468 5.596196 3.147045 39 H 4.684183 7.266567 3.374083 7.406550 4.284266 40 H 4.983945 8.500541 2.161516 9.970618 6.271246 41 H 5.760241 9.423689 2.143443 9.829098 5.527627 42 H 1.081255 6.924621 5.119686 8.182834 3.146343 43 H 7.595593 1.080581 9.809714 2.947931 8.457570 44 H 3.131922 8.474921 6.178981 8.491034 1.081304 45 H 9.020302 2.734646 11.339594 2.163448 9.450585 46 H 7.315583 4.032620 8.835653 2.144818 6.981927 47 H 10.746591 5.075064 13.187782 3.407519 10.795525 48 H 9.384187 5.896528 11.128785 3.407726 8.735302 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133307 8.072623 7.511675 8.386585 33 H 5.709748 4.911535 6.804942 6.148322 6.998958 34 H 7.048154 6.464134 8.264012 7.770524 8.588484 35 H 6.211562 4.667543 7.149915 5.852186 7.001071 36 H 7.676296 6.349152 8.732421 7.586829 8.698710 37 H 6.506711 5.546922 7.603086 6.796126 7.734609 38 H 6.924806 5.236875 7.774017 6.310367 7.511383 39 H 8.794848 7.002200 9.678303 8.076355 9.363721 40 H 11.139575 10.224108 12.374193 11.553797 12.569794 41 H 11.209328 9.477713 12.141186 10.556068 11.849054 42 H 9.172704 8.486638 10.285241 9.676548 10.519736 43 H 2.924132 4.318466 4.259326 5.319253 5.300016 44 H 9.621283 8.125460 10.326218 8.943021 10.019274 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314857 3.267286 0.000000 34 H 9.949067 2.606440 1.780764 0.000000 35 H 8.242569 3.058884 4.237514 4.730084 0.000000 36 H 9.976737 2.501385 4.709214 4.529979 1.776824 37 H 9.043392 2.479273 4.850790 4.872645 1.774744 38 H 8.676847 4.031684 2.579979 3.457965 3.467099 39 H 10.511521 4.295906 4.523060 4.587539 3.519194 40 H 13.926511 4.492673 6.144100 4.649954 6.461717 41 H 12.992844 5.783566 6.598873 6.127109 5.550942 42 H 11.790281 4.886878 3.595786 2.547122 6.814294 43 H 6.634986 5.148145 4.651365 5.356387 5.914032 44 H 10.994448 6.956059 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913871 7.067254 6.678369 46 H 4.599323 5.561075 4.423988 5.957794 3.807827 47 H 2.672071 8.952576 7.694208 9.104378 8.170294 48 H 2.674057 8.040051 6.640292 8.296610 6.069035 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972029 4.807057 0.000000 39 H 3.126645 4.676650 2.427350 0.000000 40 H 4.968837 6.162085 6.053186 4.949699 0.000000 41 H 4.497187 6.266453 4.782465 2.502807 4.297323 42 H 6.391027 7.161947 4.508364 5.347411 4.613596 43 H 6.816735 5.600448 6.645081 8.327416 9.339351 44 H 7.239611 8.323978 3.672052 4.670919 7.088265 45 H 7.989388 6.720073 7.451817 9.301081 11.178754 46 H 5.514455 4.931992 4.326726 5.982566 9.464901 47 H 9.719782 8.518043 8.804423 10.736531 13.278703 48 H 7.830869 7.208534 6.397945 8.050643 11.895030 41 42 43 44 45 41 H 0.000000 42 H 6.216488 0.000000 43 H 10.468839 7.588582 0.000000 44 H 5.794841 4.163030 9.281446 0.000000 45 H 11.648709 9.217470 2.264309 10.098742 0.000000 46 H 8.457021 7.930461 4.785619 7.373321 4.294283 47 H 13.193135 11.100765 4.711443 11.255807 2.455789 48 H 10.499114 10.081497 6.340755 8.908994 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757870 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982751870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3126 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000316 -0.000001327 -0.000000814 2 9 0.000000164 -0.000001178 -0.000000280 3 9 -0.000000065 0.000000357 -0.000000165 4 8 -0.000000033 0.000000650 0.000000338 5 7 0.000000024 -0.000000389 0.000001271 6 7 -0.000000045 -0.000000094 -0.000000564 7 7 -0.000000296 0.000000049 0.000001685 8 7 -0.000000254 -0.000000712 0.000002294 9 7 -0.000000213 0.000001362 0.000000104 10 6 -0.000000108 0.000000030 -0.000000048 11 6 0.000000163 -0.000000316 -0.000000819 12 6 0.000000033 -0.000000707 0.000000595 13 6 -0.000000016 0.000000032 0.000000135 14 6 0.000000024 0.000000539 -0.000001204 15 6 0.000000115 -0.000000372 -0.000000878 16 6 0.000000213 -0.000000411 -0.000000384 17 6 -0.000000088 0.000000755 0.000000124 18 6 0.000000279 -0.000000396 -0.000000527 19 6 -0.000000036 -0.000000438 -0.000000294 20 6 -0.000000014 0.000000888 0.000000016 21 6 -0.000000185 -0.000000851 0.000001594 22 6 0.000000118 -0.000001169 -0.000000884 23 6 -0.000000028 0.000000223 0.000000103 24 6 0.000000003 -0.000000063 -0.000000507 25 6 -0.000000054 0.000000052 0.000002239 26 6 0.000000061 -0.000000361 -0.000000599 27 6 -0.000000003 0.000000626 -0.000000193 28 6 0.000000066 0.000000019 -0.000000556 29 6 -0.000000095 0.000001044 -0.000000116 30 6 -0.000000119 0.000000656 -0.000000095 31 6 -0.000000010 0.000001112 -0.000000112 32 1 0.000000166 -0.000000659 -0.000000936 33 1 0.000000029 -0.000000674 0.000000602 34 1 0.000000099 -0.000001116 0.000000390 35 1 0.000000020 0.000000891 -0.000001098 36 1 0.000000072 0.000000623 -0.000001309 37 1 0.000000178 0.000000277 -0.000001838 38 1 -0.000000193 0.000000647 0.000000748 39 1 -0.000000185 0.000001215 0.000000222 40 1 0.000000152 -0.000000868 -0.000000353 41 1 -0.000000169 0.000001389 0.000000179 42 1 0.000000020 -0.000001477 0.000001497 43 1 0.000000241 -0.000001602 -0.000000872 44 1 -0.000000359 0.000000464 0.000002677 45 1 0.000000202 -0.000000946 -0.000000752 46 1 -0.000000098 0.000000933 -0.000000200 47 1 0.000000079 -0.000000294 -0.000000503 48 1 -0.000000171 0.000001589 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 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= 1.82D-11 DEPred=-9.27D-12 R=-1.96D+00 Trust test=-1.96D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.87608063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 0.00000 0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.092511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721204 2.571829 2 9 0 -3.563312 -1.081522 1.750246 3 9 0 -7.003131 -1.086633 -1.416495 4 8 0 -0.861106 0.263048 -1.266398 5 7 0 -2.108822 2.032590 0.713299 6 7 0 1.543389 -1.030771 0.240098 7 7 0 -1.804706 2.730455 -0.400487 8 7 0 -3.488033 3.731841 0.714531 9 7 0 8.626470 0.976524 -1.667315 10 6 0 -1.548774 -0.219142 -0.143072 11 6 0 -0.888382 -1.573922 0.260459 12 6 0 -1.411894 0.799749 1.011165 13 6 0 -3.027568 -0.455746 -0.472384 14 6 0 -0.801907 -2.522835 -0.936005 15 6 0 0.473214 -1.397020 0.874665 16 6 0 -3.961895 -0.872448 0.475494 17 6 0 -3.506013 -0.265214 -1.770082 18 6 0 2.642925 -0.977225 1.065332 19 6 0 -5.298922 -1.091107 0.190644 20 6 0 -4.839342 -0.472332 -2.107404 21 6 0 -3.115159 2.640378 1.360376 22 6 0 2.394476 -1.319026 2.371419 23 6 0 -5.715831 -0.882098 -1.115310 24 6 0 3.936056 -0.568144 0.499407 25 6 0 -2.661495 3.737625 -0.355438 26 6 0 5.118849 -0.609019 1.251265 27 6 0 3.995127 -0.122769 -0.828474 28 6 0 6.325103 -0.212458 0.699462 29 6 0 5.197010 0.275415 -1.390876 30 6 0 6.371555 0.234006 -0.628620 31 6 0 7.614847 0.643419 -1.202043 32 1 0 -1.536532 -2.017179 1.023375 33 1 0 -0.351239 1.024870 1.150483 34 1 0 -1.821717 0.405569 1.941231 35 1 0 -0.139615 -2.106726 -1.696437 36 1 0 -1.790424 -2.680068 -1.375174 37 1 0 -0.406696 -3.491378 -0.618885 38 1 0 -1.041931 1.220524 -1.327608 39 1 0 -2.795727 0.047156 -2.527372 40 1 0 -5.987949 -1.412767 0.962307 41 1 0 -5.199556 -0.321573 -3.118712 42 1 0 -3.531588 2.262135 2.283756 43 1 0 3.077080 -1.351349 3.208476 44 1 0 -2.680813 4.500117 -1.121892 45 1 0 5.103974 -0.961099 2.277626 46 1 0 3.079684 -0.093651 -1.408924 47 1 0 7.235633 -0.248647 1.288013 48 1 0 5.233751 0.620465 -2.418776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608785 4.267309 6.290361 0.000000 5 N 5.067083 3.590055 6.182219 2.933816 0.000000 6 N 2.560281 5.325553 8.705770 3.118508 4.790276 7 N 5.927930 4.716940 6.528863 2.779978 1.349082 8 N 7.147233 4.924107 6.333630 4.780935 2.188533 9 N 9.349040 12.825992 15.767180 9.522809 11.046678 10 C 3.857066 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101157 6.359228 2.388828 3.834250 12 C 3.665028 2.951952 6.380745 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905470 14 C 3.915713 4.113233 6.383473 2.806031 5.017981 15 C 1.748712 4.142430 7.825694 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453937 17 C 6.246778 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244786 9.960815 4.387878 5.635779 19 C 6.524281 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132123 4.656902 21 C 5.947504 3.769003 6.059534 4.199094 1.341949 22 C 1.711967 5.994790 10.134956 5.131811 5.853408 23 C 7.483953 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620281 11.117793 5.178968 6.584081 25 C 7.067893 5.335856 6.576405 4.017951 2.086813 26 C 4.704571 8.709314 12.421250 6.546677 7.714060 27 C 4.969550 8.043570 11.056061 4.891180 6.654385 28 C 6.078418 9.981992 13.523434 7.465407 8.727630 29 C 6.287439 9.404848 12.275963 6.059407 7.803230 30 C 6.763994 10.300058 13.462803 7.260784 8.772254 31 C 8.189154 11.689425 14.721560 8.484727 10.007400 32 H 2.771181 2.347687 6.058267 3.301318 4.101743 33 H 3.279860 3.887675 7.436093 2.584888 2.072613 34 H 3.390603 2.298058 6.352011 3.351413 2.058505 35 H 4.375490 4.965115 6.944552 2.514222 5.178662 36 H 4.786870 3.932776 5.450968 3.088267 5.164517 37 H 3.825559 4.624328 7.066253 3.836858 5.931793 38 H 5.200354 4.596734 6.392713 0.976322 2.441928 39 H 6.453544 4.490114 4.496863 2.319358 3.862090 40 H 6.927126 2.570882 2.606849 5.836095 5.194239 41 H 8.345636 5.192454 2.595331 4.753419 5.457017 42 H 5.849622 3.386101 6.079286 4.871490 2.131499 43 H 2.447901 6.803972 11.093740 6.175765 6.676116 44 H 8.004230 6.338981 7.069724 4.613563 3.127904 45 H 4.436946 8.684151 12.658763 7.045624 7.964529 46 H 4.894650 7.421970 10.131595 3.959466 5.995442 47 H 6.780632 10.840874 14.517541 8.505530 9.636036 48 H 7.110598 9.882602 12.395969 6.213132 8.106625 6 7 8 9 10 6 N 0.000000 7 N 5.076111 0.000000 8 N 6.944261 2.253803 0.000000 9 N 7.605097 10.653195 12.650144 0.000000 10 C 3.219787 2.971849 4.484024 10.358017 0.000000 11 C 2.491774 4.450187 5.925832 10.037604 1.560251 12 C 3.560764 2.423776 3.604928 10.391066 1.545683 13 C 4.661752 3.413566 4.376834 11.802367 1.533382 14 C 3.018259 5.374890 7.004321 10.083384 2.548245 15 C 1.296953 4.883746 6.482463 8.864026 2.551787 16 C 5.512588 4.289722 4.634777 12.902607 2.575381 17 C 5.488476 3.707326 4.706386 12.196296 2.545598 18 C 1.375811 5.973017 7.738669 6.862020 4.427783 19 C 6.842756 5.211844 5.178282 14.200129 3.864622 20 C 6.823626 4.730795 5.240650 13.550681 3.840644 21 C 6.036093 2.196824 1.321908 12.239329 3.590372 22 C 2.313000 6.458706 7.928458 7.772944 4.804334 23 C 7.386170 5.372002 5.440573 14.472760 4.330026 24 C 2.450739 6.681835 8.582147 5.392649 5.533348 25 C 6.385398 1.323068 1.352047 11.694565 4.115732 26 C 3.739551 7.862314 9.654509 4.830679 6.823003 27 C 2.824418 6.477818 8.557837 4.833367 5.586940 28 C 4.872929 8.715757 10.576169 3.508789 7.918828 29 C 4.208937 7.485460 9.581732 3.511292 6.878023 30 C 5.066115 8.551932 10.547529 2.591305 7.948126 31 C 6.461059 9.681228 11.682703 1.162248 9.264846 32 H 3.327527 4.963802 6.079060 10.931088 2.143289 33 H 2.940081 2.725269 4.166199 9.409654 2.157530 34 H 4.034955 3.299853 3.917331 11.068523 2.192962 35 H 2.782149 5.277341 7.149373 9.292552 2.821638 36 H 4.055070 5.497633 6.954229 11.043899 2.762721 37 H 3.255038 6.380700 7.965395 10.132100 3.498323 38 H 3.769604 1.929060 4.057149 9.677444 1.932008 39 H 5.258207 3.564527 4.956422 11.492172 2.703830 40 H 7.575524 6.043428 5.725204 15.040109 4.727883 41 H 7.566497 5.313062 5.835514 13.962471 4.710959 42 H 6.385543 3.225927 2.150441 12.848429 3.997222 43 H 3.356522 7.315570 8.669445 7.745196 5.823511 44 H 7.091517 2.102306 2.148093 11.856131 4.950859 45 H 4.102943 8.278268 9.914107 5.632488 7.118239 46 H 2.440834 5.731473 7.891663 5.654988 4.800078 47 H 5.840504 9.667152 11.452955 3.488472 8.900263 48 H 4.838902 7.620067 9.775878 3.493138 7.203222 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897940 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394661 3.834271 4.483827 17 C 3.561995 3.640716 1.396149 3.620046 4.910185 18 C 3.670694 4.427428 5.898390 4.273304 2.218158 19 C 4.437438 4.399725 2.449967 4.852044 5.820569 20 C 4.736071 4.805316 2.440510 4.677352 6.162064 21 C 4.891695 2.531991 3.598981 6.106003 5.423368 22 C 3.911302 4.563765 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183707 6.521458 24 C 4.933953 5.543789 7.032004 5.322548 3.580381 25 C 5.633453 3.472783 4.210943 6.556561 6.140369 26 C 6.164378 6.685273 8.328179 6.595619 4.727018 27 C 5.209634 5.785429 7.039597 5.365018 4.114398 28 C 7.353956 7.809151 9.428938 7.668563 5.973147 29 C 6.571069 7.051407 8.307943 6.635067 5.499451 30 C 7.534305 7.974399 9.425693 7.691113 6.301630 31 C 8.908446 9.295417 10.723878 8.996537 7.712264 32 H 1.094813 2.819711 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140380 2.573198 34 H 2.759438 1.090117 2.832222 4.230136 3.107024 35 H 2.161937 4.171019 3.544618 1.090888 2.736751 36 H 2.170837 4.236392 2.700586 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771433 3.741284 39 H 3.746714 3.873323 2.128295 3.621136 4.934113 40 H 5.150160 5.083099 3.426088 5.633016 6.461777 41 H 5.619021 5.714860 3.426162 5.380435 7.020254 42 H 5.078938 2.872484 3.903488 6.380749 5.604765 43 H 4.946233 5.441165 7.184536 5.796174 3.496981 44 H 6.482103 4.455649 5.010257 7.272324 6.979279 45 H 6.352389 6.867390 8.598832 6.902599 4.858216 46 H 4.552316 5.179697 6.189244 4.603405 3.702328 47 H 8.295290 8.715246 10.415143 8.644087 6.871676 48 H 7.033786 7.480724 8.555470 6.964777 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631933 6.808522 0.000000 19 C 1.384411 2.782277 7.990681 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720205 4.288939 6.806587 4.478960 4.968628 22 C 6.648114 7.285487 1.372740 7.999757 8.550139 23 C 2.367919 2.385909 8.639042 1.386727 1.385781 24 C 7.903848 7.786318 1.469629 9.254926 9.154904 25 C 4.861508 4.328643 7.237766 5.529094 5.053329 26 C 9.117627 9.145216 2.510049 10.482713 10.510228 27 C 8.097936 7.561351 2.478921 9.399768 8.933404 28 C 10.310581 10.136680 3.778514 11.668285 11.514810 29 C 9.417350 8.728041 3.758380 10.702018 10.089643 30 C 10.451005 9.955828 4.270742 11.774003 11.330045 31 C 11.795462 11.172368 5.699779 13.103953 12.536802 32 H 2.737330 3.840787 4.307101 3.963160 4.805922 33 H 4.134279 4.488498 3.602867 5.466097 5.744432 34 H 2.891726 4.130454 4.755243 4.170798 5.125253 35 H 4.566241 3.837867 4.079911 5.586681 4.992752 36 H 3.377536 2.988430 5.339506 4.157660 3.834861 37 H 4.549275 4.619432 4.296247 5.509130 5.565850 38 H 4.019689 2.911168 4.912680 5.076485 4.230150 39 H 3.350049 1.084237 6.598167 3.866425 2.150024 40 H 2.152632 3.865596 8.642470 1.083369 3.409816 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644254 4.777212 7.078320 4.329991 5.335711 43 H 7.566089 8.324832 2.218450 8.906876 9.576063 44 H 5.749545 4.879496 7.945275 6.311817 5.509603 45 H 9.243675 9.539396 2.743479 10.610968 10.878277 46 H 7.330852 6.597823 2.663345 8.588048 7.958784 47 H 11.244286 11.168491 4.655468 12.610672 12.545275 48 H 9.755281 8.808446 4.626447 10.985252 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859677 0.000000 23 C 5.029946 8.838850 0.000000 24 C 7.794582 2.538646 9.791057 0.000000 25 C 2.086570 7.652993 5.590010 7.924524 0.000000 26 C 8.852647 3.030026 11.093490 1.402127 9.055857 27 C 7.936134 3.772589 9.744822 1.401826 7.709541 28 C 9.884029 4.412455 12.195322 2.423650 9.872938 29 C 9.069431 4.954927 10.977516 2.423792 8.649574 30 C 9.987215 5.218169 12.148557 2.801346 9.692573 31 C 11.211015 6.623676 13.417961 4.230403 10.765410 32 H 4.929349 4.213961 4.830002 5.685373 6.023657 33 H 3.208298 3.810969 6.127739 4.619794 3.868348 34 H 2.646650 4.575541 5.115140 6.014892 4.133099 35 H 6.382238 4.856907 5.738606 4.878531 6.504967 36 H 6.127422 5.779514 4.325394 6.384893 6.556325 37 H 6.989397 4.637628 5.936471 5.353071 7.577071 38 H 3.679608 5.651638 5.129466 5.596220 3.147046 39 H 4.684167 7.266554 3.374083 7.406544 4.284259 40 H 4.983911 8.500555 2.161516 9.970634 6.271226 41 H 5.760216 9.423681 2.143443 9.829089 5.527614 42 H 1.081255 6.924640 5.119645 8.182915 3.146343 43 H 7.595603 1.080581 9.809719 2.947933 8.457563 44 H 3.131922 8.474916 6.178965 8.491103 1.081304 45 H 9.020318 2.734645 11.339595 2.163449 9.450584 46 H 7.315737 4.032623 8.835662 2.144818 6.982094 47 H 10.746655 5.075064 13.187784 3.407519 10.795575 48 H 9.384367 5.896531 11.128794 3.407726 8.735500 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718732 2.451873 2.452961 1.429058 32 H 6.806536 6.133302 8.072622 7.511670 8.386582 33 H 5.709782 4.911644 6.804994 6.148435 6.999045 34 H 7.048183 6.464216 8.264056 7.770612 8.588554 35 H 6.211563 4.667498 7.149906 5.852139 7.001042 36 H 7.676293 6.349115 8.732410 7.586789 8.698682 37 H 6.506696 5.546846 7.603056 6.796044 7.734550 38 H 6.924812 5.236939 7.774036 6.310437 7.511430 39 H 8.794837 7.002202 9.678295 8.076358 9.363719 40 H 11.139590 10.224129 12.374210 11.553819 12.569815 41 H 11.209317 9.477706 12.141174 10.556059 11.849043 42 H 9.172765 8.486766 10.285327 9.676694 10.519861 43 H 2.924132 4.318470 4.259328 5.319258 5.300021 44 H 9.621323 8.125598 10.326287 8.943184 10.019400 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314951 3.267283 0.000000 34 H 9.949144 2.606435 1.780764 0.000000 35 H 8.242536 3.058884 4.237526 4.730087 0.000000 36 H 9.976706 2.501383 4.709220 4.529975 1.776824 37 H 9.043327 2.479276 4.850797 4.872646 1.774743 38 H 8.676901 4.031684 2.579975 3.457966 3.467102 39 H 10.511521 4.295912 4.523058 4.587545 3.519175 40 H 13.926534 4.492679 6.144101 4.649960 6.461696 41 H 12.992834 5.783573 6.598871 6.127117 5.550913 42 H 11.790422 4.886854 3.595796 2.547120 6.814276 43 H 6.634991 5.148146 4.651357 5.356386 5.914041 44 H 10.994596 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839939 5.913871 7.067258 6.678388 46 H 4.599323 5.561068 4.424125 5.957893 3.807757 47 H 2.672071 8.952576 7.694244 9.104410 8.170293 48 H 2.674057 8.040044 6.640427 8.296715 6.068971 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972042 4.807060 0.000000 39 H 3.126651 4.676646 2.427349 0.000000 40 H 4.968811 6.162076 6.053183 4.949699 0.000000 41 H 4.497177 6.266443 4.782463 2.502806 4.297324 42 H 6.390993 7.161926 4.508359 5.347390 4.613550 43 H 6.816739 5.600456 6.645061 8.327402 9.339368 44 H 7.239612 8.323978 3.672054 4.670914 7.088246 45 H 7.989401 6.720087 7.451801 9.301068 11.178767 46 H 5.514403 4.931891 4.326821 5.982575 9.464923 47 H 9.719778 8.518025 8.804432 10.736520 13.278719 48 H 7.830815 7.208433 6.398039 8.050652 11.895054 41 42 43 44 45 41 H 0.000000 42 H 6.216456 0.000000 43 H 10.468832 7.588601 0.000000 44 H 5.794829 4.163030 9.281436 0.000000 45 H 11.648699 9.217494 2.264305 10.098737 0.000000 46 H 8.457016 7.930607 4.785623 7.373494 4.294284 47 H 13.193122 11.100837 4.711443 11.255856 2.455788 48 H 10.499106 10.081670 6.340761 8.909205 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757883 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6973227844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2530 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 -0.000001358 -0.000001101 2 9 0.000000138 -0.000001126 -0.000000486 3 9 0.000000018 0.000000361 -0.000000072 4 8 -0.000000147 0.000000603 0.000000123 5 7 -0.000000120 -0.000000783 0.000001267 6 7 0.000000223 0.000000077 -0.000000683 7 7 -0.000000035 0.000000175 0.000001643 8 7 0.000000010 -0.000000345 0.000002178 9 7 -0.000000067 0.000001454 0.000000024 10 6 0.000000108 -0.000000073 0.000000101 11 6 -0.000000006 -0.000000024 -0.000000630 12 6 -0.000000069 -0.000000501 0.000000538 13 6 -0.000000022 0.000000118 -0.000000183 14 6 0.000000169 0.000000315 -0.000001345 15 6 0.000000109 -0.000000691 -0.000000513 16 6 -0.000000099 -0.000000623 0.000000173 17 6 -0.000000099 0.000000742 0.000000093 18 6 -0.000000093 -0.000000521 -0.000000696 19 6 0.000000300 -0.000000381 -0.000000079 20 6 -0.000000218 0.000000832 0.000000148 21 6 0.000000068 -0.000001041 0.000001746 22 6 0.000000332 -0.000001168 -0.000000735 23 6 -0.000000037 0.000000341 -0.000000397 24 6 0.000000130 -0.000000034 -0.000000451 25 6 -0.000000631 0.000000040 0.000002270 26 6 0.000000203 -0.000000440 -0.000000558 27 6 -0.000000071 0.000000758 -0.000000376 28 6 0.000000039 -0.000000085 -0.000000285 29 6 -0.000000089 0.000001045 -0.000000092 30 6 0.000000015 0.000000748 -0.000000329 31 6 -0.000000326 0.000000997 0.000000071 32 1 0.000000178 -0.000000614 -0.000000994 33 1 -0.000000016 -0.000000627 0.000000662 34 1 0.000000071 -0.000001242 0.000000377 35 1 0.000000028 0.000000937 -0.000001087 36 1 0.000000063 0.000000660 -0.000001279 37 1 0.000000128 0.000000357 -0.000001792 38 1 -0.000000113 0.000000656 0.000000806 39 1 -0.000000115 0.000001198 0.000000263 40 1 0.000000092 -0.000000882 -0.000000376 41 1 -0.000000176 0.000001387 0.000000189 42 1 -0.000000034 -0.000001432 0.000001509 43 1 0.000000283 -0.000001530 -0.000000860 44 1 -0.000000270 0.000000399 0.000002639 45 1 0.000000160 -0.000000950 -0.000000798 46 1 -0.000000066 0.000000932 -0.000000160 47 1 0.000000081 -0.000000287 -0.000000531 48 1 -0.000000199 0.000001625 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002639 RMS 0.000000734 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 0.000000056 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -1.91D-11 DEPred=-2.09D-11 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-6.26754630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41808 0.58192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 -0.00000 0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 -0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 0.00000 1.85584 A18 1.91900 -0.00000 -0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 -0.00000 0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 0.00000 1.89318 A25 1.94493 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 -0.00000 0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 0.00000 1.98245 A37 2.11054 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 -0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 -0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 0.00000 2.07495 A47 2.20799 -0.00000 -0.00000 0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 -0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 -0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 -0.00000 0.00000 2.10813 A59 2.25253 -0.00000 -0.00000 0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 -0.00000 0.00000 2.07334 A66 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 -0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 -0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 -0.00000 0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 -0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13260 -0.00000 -0.00000 0.00000 -0.00000 3.13259 D5 -2.79618 0.00000 0.00000 -0.00000 0.00000 -2.79617 D6 -0.71619 0.00000 0.00000 -0.00000 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-0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000036 0.000004 NO Predicted change in Energy=-2.733712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721250 2.571820 2 9 0 -3.563304 -1.081510 1.750256 3 9 0 -7.003147 -1.086612 -1.416460 4 8 0 -0.861109 0.263016 -1.266418 5 7 0 -2.108792 2.032587 0.713273 6 7 0 1.543381 -1.030781 0.240098 7 7 0 -1.804679 2.730436 -0.400524 8 7 0 -3.487972 3.731863 0.714508 9 7 0 8.626445 0.976604 -1.667283 10 6 0 -1.548772 -0.219159 -0.143083 11 6 0 -0.888389 -1.573941 0.260456 12 6 0 -1.411877 0.799740 1.011144 13 6 0 -3.027572 -0.455753 -0.472383 14 6 0 -0.801919 -2.522861 -0.936003 15 6 0 0.473208 -1.397043 0.874661 16 6 0 -3.961895 -0.872441 0.475506 17 6 0 -3.506024 -0.265227 -1.770078 18 6 0 2.642917 -0.977243 1.065331 19 6 0 -5.298926 -1.091090 0.190666 20 6 0 -4.839358 -0.472335 -2.107389 21 6 0 -3.115108 2.640401 1.360358 22 6 0 2.394472 -1.319063 2.371413 23 6 0 -5.715842 -0.882087 -1.115286 24 6 0 3.936046 -0.568144 0.499411 25 6 0 -2.661450 3.737622 -0.355473 26 6 0 5.118842 -0.609042 1.251262 27 6 0 3.995110 -0.122728 -0.828457 28 6 0 6.325093 -0.212461 0.699466 29 6 0 5.196989 0.275476 -1.390852 30 6 0 6.371537 0.234045 -0.628602 31 6 0 7.614825 0.643480 -1.202017 32 1 0 -1.536541 -2.017189 1.023374 33 1 0 -0.351219 1.024851 1.150456 34 1 0 -1.821700 0.405572 1.941215 35 1 0 -0.139622 -2.106761 -1.696436 36 1 0 -1.790437 -2.680086 -1.375174 37 1 0 -0.406718 -3.491405 -0.618876 38 1 0 -1.041925 1.220493 -1.327635 39 1 0 -2.795740 0.047132 -2.527376 40 1 0 -5.987950 -1.412739 0.962337 41 1 0 -5.199577 -0.321580 -3.118696 42 1 0 -3.531531 2.262175 2.283748 43 1 0 3.077077 -1.351393 3.208469 44 1 0 -2.680764 4.500106 -1.121935 45 1 0 5.103972 -0.961156 2.277612 46 1 0 3.079663 -0.093593 -1.408901 47 1 0 7.235626 -0.248668 1.288012 48 1 0 5.233724 0.620559 -2.418741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608801 4.267310 6.290360 0.000000 5 N 5.067103 3.590061 6.182222 2.933815 0.000000 6 N 2.560281 5.325540 8.705770 3.118505 4.790249 7 N 5.927952 4.716943 6.528863 2.779975 1.349082 8 N 7.147251 4.924126 6.333655 4.780939 2.188533 9 N 9.349039 12.825966 15.767179 9.522793 11.046605 10 C 3.857077 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665047 2.951953 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905473 14 C 3.915702 4.113237 6.383484 2.806027 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244772 9.960813 4.387881 5.635758 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947521 3.769021 6.059553 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131823 5.853408 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620263 11.117792 5.178965 6.584042 25 C 7.067914 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546680 7.714035 27 C 4.969550 8.043546 11.056060 4.891163 6.654317 28 C 6.078417 9.981973 13.523433 7.465405 8.727591 29 C 6.287439 9.404823 12.275962 6.059389 7.803154 30 C 6.763993 10.300035 13.462802 7.260773 8.772193 31 C 8.189153 11.689400 14.721559 8.484713 10.007332 32 H 2.771179 2.347684 6.058262 3.301317 4.101747 33 H 3.279883 3.887673 7.436093 2.584892 2.072613 34 H 3.390621 2.298056 6.352006 3.351413 2.058505 35 H 4.375479 4.965120 6.944571 2.514220 5.178661 36 H 4.786862 3.932787 5.450982 3.088257 5.164518 37 H 3.825541 4.624329 7.066261 3.836855 5.931793 38 H 5.200373 4.596736 6.392714 0.976322 2.441927 39 H 6.453552 4.490113 4.496863 2.319357 3.862089 40 H 6.927119 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849637 3.386126 6.079311 4.871496 2.131499 43 H 2.447902 6.803960 11.093736 6.175778 6.676119 44 H 8.004251 6.338990 7.069735 4.613562 3.127905 45 H 4.436945 8.684139 12.658761 7.045633 7.964523 46 H 4.894650 7.421944 10.131594 3.959439 5.995359 47 H 6.780631 10.840857 14.517540 8.505531 9.636006 48 H 7.110597 9.882575 12.395968 6.213106 8.106533 6 7 8 9 10 6 N 0.000000 7 N 5.076087 0.000000 8 N 6.944232 2.253803 0.000000 9 N 7.605097 10.653120 12.650039 0.000000 10 C 3.219778 2.971847 4.484031 10.357996 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560740 2.423776 3.604928 10.391014 1.545683 13 C 4.661747 3.413566 4.376849 11.802353 1.533383 14 C 3.018269 5.374886 7.004330 10.083407 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512581 4.289724 4.634797 12.902590 2.575382 17 C 5.488476 3.707324 4.706403 12.196292 2.545599 18 C 1.375811 5.973000 7.738641 6.862019 4.427778 19 C 6.842751 5.211845 5.178306 14.200116 3.864622 20 C 6.823628 4.730793 5.240671 13.550682 3.840644 21 C 6.036065 2.196824 1.321908 12.239236 3.590379 22 C 2.313000 6.458712 7.928452 7.772943 4.804337 23 C 7.386169 5.372002 5.440596 14.472755 4.330026 24 C 2.450739 6.681799 8.582096 5.392648 5.533337 25 C 6.385371 1.323068 1.352047 11.694471 4.115735 26 C 3.739551 7.862293 9.654471 4.830679 6.822997 27 C 2.824419 6.477748 8.557752 4.833366 5.586919 28 C 4.872929 8.715722 10.576112 3.508789 7.918818 29 C 4.208938 7.485381 9.581633 3.511291 6.878000 30 C 5.066115 8.551871 10.547445 2.591305 7.948108 31 C 6.461059 9.681159 11.682606 1.162248 9.264826 32 H 3.327528 4.963803 6.079070 10.931090 2.143289 33 H 2.940048 2.725272 4.166195 9.409593 2.157530 34 H 4.034932 3.299853 3.917332 11.068473 2.192961 35 H 2.782156 5.277336 7.149380 9.292574 2.821640 36 H 4.055077 5.497627 6.954243 11.043919 2.762719 37 H 3.255056 6.380696 7.965403 10.132142 3.498323 38 H 3.769592 1.929056 4.057151 9.677408 1.932008 39 H 5.258210 3.564522 4.956434 11.492171 2.703829 40 H 7.575518 6.043430 5.725229 15.040094 4.727884 41 H 7.566501 5.313059 5.835533 13.962478 4.710960 42 H 6.385514 3.225927 2.150441 12.848336 3.997231 43 H 3.356522 7.315579 8.669440 7.745193 5.823515 44 H 7.091491 2.102306 2.148093 11.856031 4.950860 45 H 4.102941 8.278269 9.914092 5.632488 7.118239 46 H 2.440836 5.731384 7.891566 5.654987 4.800049 47 H 5.840504 9.667127 11.452907 3.488472 8.900256 48 H 4.838903 7.619967 9.775758 3.493138 7.203194 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834278 4.483824 17 C 3.561996 3.640716 1.396149 3.620052 4.910188 18 C 3.670694 4.427410 5.898386 4.273309 2.218158 19 C 4.437438 4.399725 2.449967 4.852053 5.820566 20 C 4.736072 4.805315 2.440510 4.677362 6.162067 21 C 4.891701 2.531991 3.598995 6.106012 5.423363 22 C 3.911302 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183717 6.521458 24 C 4.933953 5.543758 7.031997 5.322560 3.580382 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164377 6.685253 8.328175 6.595623 4.727017 27 C 5.209636 5.785377 7.039584 5.365044 4.114399 28 C 7.353956 7.809122 9.428931 7.668572 5.973147 29 C 6.571071 7.051350 8.307928 6.635094 5.499452 30 C 7.534306 7.974353 9.425682 7.691132 6.301630 31 C 8.908447 9.295367 10.723865 8.996558 7.712264 32 H 1.094813 2.819714 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171016 3.544628 1.090888 2.736749 36 H 2.170837 4.236392 2.700591 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633026 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078946 2.872485 3.903507 6.380764 5.604761 43 H 4.946233 5.441168 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352386 6.867386 8.598832 6.902593 4.858214 46 H 4.552319 5.179632 6.189228 4.603439 3.702329 47 H 8.295290 8.715224 10.415138 8.644092 6.871675 48 H 7.033789 7.480657 8.555453 6.964812 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631924 6.808524 0.000000 19 C 1.384410 2.782277 7.990674 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288953 6.806559 4.478980 4.968645 22 C 6.648108 7.285491 1.372740 7.999750 8.550141 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903837 7.786318 1.469629 9.254918 9.154905 25 C 4.861518 4.328650 7.237744 5.529105 5.053338 26 C 9.117618 9.145219 2.510049 10.482706 10.510231 27 C 8.097920 7.561347 2.478921 9.399757 8.933404 28 C 10.310570 10.136681 3.778514 11.668276 11.514813 29 C 9.417333 8.728036 3.758380 10.702006 10.089643 30 C 10.450990 9.955826 4.270742 11.773992 11.330046 31 C 11.795446 11.172365 5.699779 13.103941 12.536802 32 H 2.737325 3.840783 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602843 5.466096 5.744433 34 H 2.891722 4.130450 4.755224 4.170793 5.125249 35 H 4.566251 3.837882 4.079913 5.586695 4.992769 36 H 3.377547 2.988434 5.339510 4.157674 3.834869 37 H 4.549278 4.619436 4.296259 5.509135 5.565856 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642461 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644279 4.777229 7.078289 4.330019 5.335733 43 H 7.566083 8.324837 2.218450 8.906869 9.576065 44 H 5.749554 4.879502 7.945254 6.311828 5.509611 45 H 9.243669 9.539400 2.743479 10.610962 10.878281 46 H 7.330834 6.597817 2.663345 8.588036 7.958782 47 H 11.244276 11.168493 4.655468 12.610664 12.545278 48 H 9.755262 8.808439 4.626447 10.985239 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029965 8.838847 0.000000 24 C 7.794534 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590021 7.924481 0.000000 26 C 8.852611 3.030026 11.093488 1.402127 9.055828 27 C 7.936056 3.772588 9.744818 1.401826 7.709462 28 C 9.883976 4.412454 12.195320 2.423649 9.872892 29 C 9.069343 4.954926 10.977512 2.423791 8.649481 30 C 9.987139 5.218168 12.148553 2.801346 9.692497 31 C 11.210929 6.623674 13.417957 4.230403 10.765323 32 H 4.929359 4.213960 4.829998 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619755 3.868348 34 H 2.646651 4.575538 5.115135 6.014862 4.133100 35 H 6.382245 4.856902 5.738623 4.878540 6.504968 36 H 6.127436 5.779512 4.325407 6.384902 6.556327 37 H 6.989405 4.637625 5.936477 5.353094 7.577072 38 H 3.679610 5.651648 5.129467 5.596205 3.147046 39 H 4.684176 7.266562 3.374083 7.406547 4.284263 40 H 4.983933 8.500546 2.161516 9.970624 6.271239 41 H 5.760231 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924628 5.119671 8.182864 3.146343 43 H 7.595596 1.080581 9.809716 2.947932 8.457567 44 H 3.131922 8.474918 6.178975 8.491060 1.081304 45 H 9.020302 2.734645 11.339594 2.163448 9.450578 46 H 7.315648 4.032622 8.835657 2.144818 6.981998 47 H 10.746611 5.075064 13.187782 3.407519 10.795539 48 H 9.384261 5.896530 11.128789 3.407726 8.735384 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133304 8.072623 7.511673 8.386584 33 H 5.709758 4.911579 6.804959 6.148367 6.998991 34 H 7.048163 6.464167 8.264027 7.770559 8.588511 35 H 6.211564 4.667524 7.149913 5.852166 7.001060 36 H 7.676296 6.349136 8.732418 7.586812 8.698699 37 H 6.506708 5.546891 7.603076 6.796092 7.734586 38 H 6.924807 5.236902 7.774023 6.310396 7.511401 39 H 8.794844 7.002201 9.678300 8.076357 9.363720 40 H 11.139580 10.224116 12.374199 11.553806 12.569802 41 H 11.209324 9.477711 12.141181 10.556065 11.849050 42 H 9.172724 8.486690 10.285271 9.676606 10.519784 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621295 8.125516 10.326241 8.943087 10.019322 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314892 3.267285 0.000000 34 H 9.949096 2.606438 1.780764 0.000000 35 H 8.242556 3.058884 4.237518 4.730085 0.000000 36 H 9.976725 2.501385 4.709216 4.529978 1.776824 37 H 9.043367 2.479274 4.850792 4.872645 1.774743 38 H 8.676868 4.031684 2.579978 3.457965 3.467100 39 H 10.511521 4.295908 4.523059 4.587541 3.519188 40 H 13.926520 4.492675 6.144100 4.649957 6.461709 41 H 12.992840 5.783569 6.598872 6.127112 5.550932 42 H 11.790334 4.886869 3.595790 2.547121 6.814287 43 H 6.634988 5.148145 4.651361 5.356386 5.914036 44 H 10.994505 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913867 7.067252 6.678379 46 H 4.599323 5.561072 4.424046 5.957836 3.807796 47 H 2.672071 8.952576 7.694218 9.104387 8.170295 48 H 2.674057 8.040048 6.640348 8.296653 6.069008 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126648 4.676649 2.427349 0.000000 40 H 4.968827 6.162081 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391014 7.161939 4.508362 5.347403 4.613580 43 H 6.816736 5.600451 6.645074 8.327410 9.339357 44 H 7.239611 8.323978 3.672052 4.670916 7.088258 45 H 7.989396 6.720082 7.451808 9.301076 11.178758 46 H 5.514432 4.931948 4.326767 5.982571 9.464910 47 H 9.719782 8.518039 8.804424 10.736526 13.278709 48 H 7.830846 7.208492 6.397985 8.050647 11.895040 41 42 43 44 45 41 H 0.000000 42 H 6.216476 0.000000 43 H 10.468836 7.588588 0.000000 44 H 5.794836 4.163030 9.281442 0.000000 45 H 11.648705 9.217473 2.264307 10.098734 0.000000 46 H 8.457020 7.930522 4.785621 7.373394 4.294283 47 H 13.193130 11.100788 4.711443 11.255821 2.455788 48 H 10.499112 10.081568 6.340758 8.909081 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6979296275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2345 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000001389 -0.000000899 2 9 0.000000177 -0.000001175 -0.000000245 3 9 -0.000000005 0.000000362 -0.000000124 4 8 -0.000000103 0.000000625 0.000000250 5 7 -0.000000149 -0.000000435 0.000001297 6 7 0.000000073 -0.000000098 -0.000000584 7 7 -0.000000156 0.000000120 0.000001597 8 7 -0.000000241 -0.000000686 0.000002351 9 7 -0.000000164 0.000001372 0.000000071 10 6 0.000000007 -0.000000022 0.000000025 11 6 0.000000101 -0.000000212 -0.000000772 12 6 0.000000040 -0.000000665 0.000000573 13 6 0.000000017 0.000000084 -0.000000027 14 6 0.000000083 0.000000471 -0.000001272 15 6 0.000000153 -0.000000392 -0.000000757 16 6 0.000000052 -0.000000475 -0.000000285 17 6 -0.000000095 0.000000756 0.000000120 18 6 0.000000115 -0.000000412 -0.000000690 19 6 0.000000018 -0.000000420 -0.000000270 20 6 -0.000000102 0.000000855 0.000000096 21 6 -0.000000092 -0.000000915 0.000001700 22 6 0.000000199 -0.000001142 -0.000000792 23 6 -0.000000012 0.000000262 -0.000000047 24 6 0.000000061 -0.000000052 -0.000000501 25 6 -0.000000138 0.000000011 0.000002213 26 6 0.000000071 -0.000000387 -0.000000591 27 6 -0.000000053 0.000000654 -0.000000222 28 6 0.000000051 -0.000000019 -0.000000441 29 6 -0.000000111 0.000001037 -0.000000107 30 6 -0.000000053 0.000000695 -0.000000201 31 6 -0.000000098 0.000001099 -0.000000053 32 1 0.000000173 -0.000000664 -0.000000943 33 1 -0.000000004 -0.000000651 0.000000628 34 1 0.000000087 -0.000001158 0.000000377 35 1 0.000000007 0.000000899 -0.000001074 36 1 0.000000069 0.000000634 -0.000001298 37 1 0.000000161 0.000000301 -0.000001822 38 1 -0.000000151 0.000000661 0.000000775 39 1 -0.000000161 0.000001206 0.000000246 40 1 0.000000146 -0.000000873 -0.000000364 41 1 -0.000000169 0.000001390 0.000000184 42 1 0.000000009 -0.000001438 0.000001456 43 1 0.000000270 -0.000001575 -0.000000852 44 1 -0.000000337 0.000000469 0.000002639 45 1 0.000000187 -0.000000947 -0.000000762 46 1 -0.000000074 0.000000929 -0.000000180 47 1 0.000000090 -0.000000290 -0.000000505 48 1 -0.000000179 0.000001595 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002639 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000020 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= -1.86D-11 DEPred=-2.73D-11 R= 6.82D-01 Trust test= 6.82D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-9.07554233D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 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0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000034 0.000004 NO Predicted change in Energy=-6.337368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721208 2.571828 2 9 0 -3.563311 -1.081523 1.750246 3 9 0 -7.003132 -1.086630 -1.416493 4 8 0 -0.861106 0.263045 -1.266399 5 7 0 -2.108819 2.032589 0.713298 6 7 0 1.543388 -1.030772 0.240098 7 7 0 -1.804703 2.730453 -0.400489 8 7 0 -3.488026 3.731843 0.714531 9 7 0 8.626468 0.976531 -1.667312 10 6 0 -1.548774 -0.219144 -0.143073 11 6 0 -0.888382 -1.573924 0.260458 12 6 0 -1.411893 0.799747 1.011164 13 6 0 -3.027569 -0.455746 -0.472384 14 6 0 -0.801908 -2.522838 -0.936005 15 6 0 0.473213 -1.397022 0.874664 16 6 0 -3.961895 -0.872448 0.475495 17 6 0 -3.506014 -0.265214 -1.770081 18 6 0 2.642924 -0.977226 1.065332 19 6 0 -5.298923 -1.091107 0.190645 20 6 0 -4.839344 -0.472330 -2.107403 21 6 0 -3.115154 2.640380 1.360375 22 6 0 2.394476 -1.319029 2.371418 23 6 0 -5.715832 -0.882097 -1.115309 24 6 0 3.936055 -0.568143 0.499407 25 6 0 -2.661490 3.737625 -0.355440 26 6 0 5.118847 -0.609017 1.251265 27 6 0 3.995126 -0.122769 -0.828474 28 6 0 6.325101 -0.212455 0.699463 29 6 0 5.197009 0.275417 -1.390876 30 6 0 6.371553 0.234009 -0.628618 31 6 0 7.614845 0.643424 -1.202041 32 1 0 -1.536533 -2.017181 1.023375 33 1 0 -0.351238 1.024867 1.150482 34 1 0 -1.821716 0.405568 1.941230 35 1 0 -0.139616 -2.106729 -1.696437 36 1 0 -1.790426 -2.680069 -1.375175 37 1 0 -0.406698 -3.491380 -0.618885 38 1 0 -1.041930 1.220521 -1.327610 39 1 0 -2.795728 0.047156 -2.527372 40 1 0 -5.987949 -1.412766 0.962309 41 1 0 -5.199558 -0.321570 -3.118711 42 1 0 -3.531582 2.262139 2.283757 43 1 0 3.077079 -1.351352 3.208475 44 1 0 -2.680807 4.500116 -1.121894 45 1 0 5.103972 -0.961097 2.277627 46 1 0 3.079683 -0.093652 -1.408925 47 1 0 7.235631 -0.248643 1.288015 48 1 0 5.233750 0.620467 -2.418776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608786 4.267309 6.290361 0.000000 5 N 5.067084 3.590057 6.182220 2.933816 0.000000 6 N 2.560281 5.325552 8.705770 3.118508 4.790273 7 N 5.927931 4.716941 6.528863 2.779978 1.349082 8 N 7.147233 4.924111 6.333634 4.780936 2.188533 9 N 9.349040 12.825990 15.767180 9.522807 11.046672 10 C 3.857067 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665029 2.951953 6.380744 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905470 14 C 3.915712 4.113232 6.383474 2.806031 5.017981 15 C 1.748712 4.142429 7.825694 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453938 17 C 6.246779 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244785 9.960814 4.387878 5.635777 19 C 6.524281 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132122 4.656902 21 C 5.947505 3.769007 6.059536 4.199095 1.341949 22 C 1.711967 5.994789 10.134955 5.131811 5.853407 23 C 7.483953 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620279 11.117793 5.178968 6.584077 25 C 7.067893 5.335858 6.576407 4.017951 2.086813 26 C 4.704571 8.709312 12.421249 6.546677 7.714056 27 C 4.969550 8.043568 11.056061 4.891179 6.654381 28 C 6.078418 9.981990 13.523434 7.465406 8.727624 29 C 6.287439 9.404847 12.275963 6.059406 7.803225 30 C 6.763994 10.300056 13.462803 7.260783 8.772249 31 C 8.189154 11.689423 14.721560 8.484726 10.007395 32 H 2.771181 2.347686 6.058266 3.301317 4.101743 33 H 3.279861 3.887675 7.436093 2.584889 2.072613 34 H 3.390605 2.298058 6.352010 3.351413 2.058505 35 H 4.375489 4.965115 6.944554 2.514222 5.178662 36 H 4.786870 3.932776 5.450969 3.088266 5.164517 37 H 3.825557 4.624327 7.066254 3.836858 5.931793 38 H 5.200355 4.596735 6.392713 0.976322 2.441928 39 H 6.453545 4.490114 4.496863 2.319358 3.862089 40 H 6.927126 2.570882 2.606848 5.836095 5.194240 41 H 8.345637 5.192454 2.595331 4.753419 5.457016 42 H 5.849623 3.386106 6.079289 4.871491 2.131499 43 H 2.447901 6.803971 11.093740 6.175766 6.676115 44 H 8.004231 6.338983 7.069726 4.613563 3.127904 45 H 4.436945 8.684149 12.658762 7.045623 7.964524 46 H 4.894650 7.421969 10.131595 3.959465 5.995439 47 H 6.780631 10.840872 14.517540 8.505529 9.636030 48 H 7.110598 9.882601 12.395969 6.213131 8.106621 6 7 8 9 10 6 N 0.000000 7 N 5.076109 0.000000 8 N 6.944258 2.253803 0.000000 9 N 7.605097 10.653188 12.650134 0.000000 10 C 3.219786 2.971849 4.484025 10.358015 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560762 2.423776 3.604928 10.391062 1.545683 13 C 4.661752 3.413566 4.376836 11.802366 1.533382 14 C 3.018260 5.374890 7.004322 10.083386 2.548245 15 C 1.296953 4.883746 6.482463 8.864026 2.551787 16 C 5.512588 4.289723 4.634781 12.902606 2.575381 17 C 5.488476 3.707326 4.706388 12.196295 2.545598 18 C 1.375811 5.973015 7.738665 6.862020 4.427782 19 C 6.842755 5.211845 5.178286 14.200128 3.864622 20 C 6.823627 4.730795 5.240653 13.550681 3.840644 21 C 6.036091 2.196825 1.321908 12.239320 3.590373 22 C 2.313000 6.458705 7.928456 7.772944 4.804334 23 C 7.386170 5.372002 5.440576 14.472759 4.330026 24 C 2.450739 6.681830 8.582141 5.392649 5.533347 25 C 6.385395 1.323068 1.352047 11.694556 4.115733 26 C 3.739551 7.862309 9.654502 4.830679 6.823001 27 C 2.824418 6.477814 8.557831 4.833367 5.586939 28 C 4.872929 8.715751 10.576161 3.508789 7.918826 29 C 4.208937 7.485455 9.581725 3.511292 6.878021 30 C 5.066115 8.551926 10.547521 2.591305 7.948124 31 C 6.461059 9.681222 11.682693 1.162248 9.264844 32 H 3.327527 4.963802 6.079062 10.931088 2.143289 33 H 2.940078 2.725270 4.166199 9.409650 2.157530 34 H 4.034954 3.299853 3.917331 11.068520 2.192962 35 H 2.782149 5.277341 7.149374 9.292554 2.821639 36 H 4.055071 5.497633 6.954231 11.043901 2.762720 37 H 3.255039 6.380700 7.965396 10.132103 3.498323 38 H 3.769602 1.929059 4.057150 9.677440 1.932008 39 H 5.258208 3.564525 4.956423 11.492171 2.703830 40 H 7.575523 6.043429 5.725209 15.040108 4.727884 41 H 7.566497 5.313061 5.835516 13.962471 4.710959 42 H 6.385541 3.225927 2.150441 12.848421 3.997223 43 H 3.356522 7.315569 8.669443 7.745196 5.823511 44 H 7.091514 2.102306 2.148093 11.856121 4.950859 45 H 4.102943 8.278263 9.914100 5.632488 7.118238 46 H 2.440834 5.731469 7.891659 5.654987 4.800077 47 H 5.840504 9.667146 11.452946 3.488472 8.900261 48 H 4.838902 7.620062 9.775871 3.493138 7.203221 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897940 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834271 4.483827 17 C 3.561996 3.640716 1.396149 3.620047 4.910186 18 C 3.670694 4.427427 5.898389 4.273304 2.218158 19 C 4.437438 4.399725 2.449967 4.852044 5.820569 20 C 4.736071 4.805315 2.440510 4.677354 6.162065 21 C 4.891696 2.531991 3.598983 6.106004 5.423368 22 C 3.911302 4.563764 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183708 6.521458 24 C 4.933953 5.543786 7.032003 5.322550 3.580381 25 C 5.633453 3.472783 4.210944 6.556561 6.140368 26 C 6.164378 6.685270 8.328178 6.595620 4.727017 27 C 5.209634 5.785426 7.039597 5.365019 4.114398 28 C 7.353956 7.809147 9.428937 7.668565 5.973147 29 C 6.571069 7.051404 8.307942 6.635069 5.499451 30 C 7.534305 7.974395 9.425692 7.691114 6.301630 31 C 8.908446 9.295413 10.723877 8.996539 7.712264 32 H 1.094813 2.819711 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140379 2.573198 34 H 2.759438 1.090117 2.832221 4.230136 3.107024 35 H 2.161937 4.171018 3.544619 1.090888 2.736751 36 H 2.170837 4.236392 2.700586 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771432 3.741284 39 H 3.746714 3.873323 2.128294 3.621138 4.934114 40 H 5.150160 5.083099 3.426088 5.633016 6.461776 41 H 5.619022 5.714860 3.426162 5.380437 7.020254 42 H 5.078939 2.872484 3.903491 6.380751 5.604765 43 H 4.946233 5.441165 7.184536 5.796174 3.496981 44 H 6.482103 4.455649 5.010258 7.272324 6.979279 45 H 6.352389 6.867386 8.598831 6.902600 4.858216 46 H 4.552317 5.179695 6.189244 4.603406 3.702328 47 H 8.295290 8.715242 10.415141 8.644089 6.871676 48 H 7.033787 7.480721 8.555470 6.964779 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631932 6.808522 0.000000 19 C 1.384411 2.782277 7.990680 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720208 4.288940 6.806584 4.478963 4.968630 22 C 6.648114 7.285488 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903847 7.786318 1.469629 9.254925 9.154904 25 C 4.861510 4.328643 7.237763 5.529096 5.053330 26 C 9.117626 9.145216 2.510049 10.482712 10.510228 27 C 8.097935 7.561351 2.478921 9.399768 8.933404 28 C 10.310579 10.136679 3.778514 11.668284 11.514810 29 C 9.417349 8.728040 3.758380 10.702017 10.089643 30 C 10.451004 9.955828 4.270742 11.774002 11.330045 31 C 11.795461 11.172368 5.699779 13.103952 12.536802 32 H 2.737329 3.840787 4.307101 3.963159 4.805923 33 H 4.134279 4.488498 3.602865 5.466097 5.744432 34 H 2.891725 4.130453 4.755242 4.170797 5.125252 35 H 4.566241 3.837869 4.079911 5.586682 4.992754 36 H 3.377536 2.988431 5.339507 4.157661 3.834863 37 H 4.549275 4.619434 4.296248 5.509130 5.565851 38 H 4.019690 2.911168 4.912679 5.076486 4.230150 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152632 3.865596 8.642469 1.083369 3.409815 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644258 4.777213 7.078317 4.329996 5.335714 43 H 7.566088 8.324833 2.218450 8.906876 9.576063 44 H 5.749547 4.879497 7.945272 6.311819 5.509604 45 H 9.243673 9.539396 2.743479 10.610967 10.878277 46 H 7.330851 6.597824 2.663345 8.588048 7.958784 47 H 11.244284 11.168491 4.655468 12.610671 12.545275 48 H 9.755280 8.808446 4.626447 10.985252 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029948 8.838849 0.000000 24 C 7.794577 2.538646 9.791057 0.000000 25 C 2.086570 7.652992 5.590011 7.924519 0.000000 26 C 8.852641 3.030026 11.093489 1.402127 9.055851 27 C 7.936129 3.772589 9.744822 1.401826 7.709536 28 C 9.884021 4.412454 12.195322 2.423650 9.872931 29 C 9.069425 4.954927 10.977516 2.423792 8.649567 30 C 9.987208 5.218169 12.148557 2.801346 9.692565 31 C 11.211007 6.623676 13.417960 4.230403 10.765401 32 H 4.929350 4.213961 4.830002 5.685373 6.023657 33 H 3.208297 3.810968 6.127739 4.619791 3.868348 34 H 2.646650 4.575541 5.115138 6.014890 4.133099 35 H 6.382239 4.856906 5.738608 4.878531 6.504967 36 H 6.127424 5.779514 4.325396 6.384894 6.556326 37 H 6.989399 4.637628 5.936472 5.353074 7.577071 38 H 3.679609 5.651638 5.129467 5.596217 3.147046 39 H 4.684167 7.266555 3.374083 7.406544 4.284258 40 H 4.983915 8.500554 2.161516 9.970633 6.271229 41 H 5.760217 9.423682 2.143443 9.829089 5.527614 42 H 1.081255 6.924638 5.119649 8.182910 3.146343 43 H 7.595601 1.080581 9.809719 2.947932 8.457561 44 H 3.131922 8.474914 6.178967 8.491097 1.081304 45 H 9.020311 2.734645 11.339595 2.163449 9.450578 46 H 7.315733 4.032623 8.835662 2.144818 6.982090 47 H 10.746648 5.075064 13.187783 3.407519 10.795568 48 H 9.384361 5.896531 11.128794 3.407726 8.735493 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511670 8.386582 33 H 5.709778 4.911641 6.804990 6.148432 6.999041 34 H 7.048181 6.464214 8.264053 7.770609 8.588552 35 H 6.211564 4.667499 7.149907 5.852140 7.001044 36 H 7.676294 6.349116 8.732412 7.586790 8.698684 37 H 6.506699 5.546849 7.603060 6.796047 7.734553 38 H 6.924809 5.236936 7.774033 6.310434 7.511427 39 H 8.794837 7.002202 9.678295 8.076359 9.363719 40 H 11.139589 10.224128 12.374209 11.553818 12.569814 41 H 11.209317 9.477706 12.141174 10.556060 11.849044 42 H 9.172759 8.486761 10.285320 9.676688 10.519854 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621316 8.125592 10.326279 8.943177 10.019392 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314947 3.267283 0.000000 34 H 9.949141 2.606435 1.780764 0.000000 35 H 8.242537 3.058884 4.237526 4.730087 0.000000 36 H 9.976707 2.501384 4.709220 4.529975 1.776824 37 H 9.043330 2.479275 4.850796 4.872645 1.774743 38 H 8.676898 4.031684 2.579975 3.457966 3.467102 39 H 10.511520 4.295912 4.523058 4.587544 3.519177 40 H 13.926533 4.492678 6.144101 4.649960 6.461696 41 H 12.992834 5.783573 6.598871 6.127115 5.550916 42 H 11.790414 4.886856 3.595795 2.547120 6.814278 43 H 6.634990 5.148146 4.651356 5.356386 5.914041 44 H 10.994587 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839939 5.913867 7.067255 6.678389 46 H 4.599323 5.561069 4.424123 5.957891 3.807758 47 H 2.672071 8.952576 7.694240 9.104407 8.170294 48 H 2.674057 8.040044 6.640424 8.296712 6.068973 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972041 4.807060 0.000000 39 H 3.126652 4.676647 2.427349 0.000000 40 H 4.968812 6.162075 6.053184 4.949699 0.000000 41 H 4.497179 6.266445 4.782463 2.502806 4.297324 42 H 6.390995 7.161928 4.508359 5.347391 4.613555 43 H 6.816739 5.600456 6.645061 8.327402 9.339367 44 H 7.239613 8.323978 3.672054 4.670913 7.088249 45 H 7.989402 6.720090 7.451799 9.301067 11.178765 46 H 5.514403 4.931893 4.326818 5.982575 9.464923 47 H 9.719780 8.518029 8.804428 10.736519 13.278718 48 H 7.830816 7.208436 6.398036 8.050652 11.895054 41 42 43 44 45 41 H 0.000000 42 H 6.216458 0.000000 43 H 10.468832 7.588599 0.000000 44 H 5.794829 4.163030 9.281434 0.000000 45 H 11.648699 9.217488 2.264304 10.098731 0.000000 46 H 8.457017 7.930604 4.785624 7.373489 4.294283 47 H 13.193122 11.100830 4.711442 11.255848 2.455788 48 H 10.499107 10.081664 6.340761 8.909197 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757882 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6973604993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2890 1267. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 -0.000001360 -0.000001083 2 9 0.000000141 -0.000001131 -0.000000466 3 9 0.000000015 0.000000367 -0.000000075 4 8 -0.000000146 0.000000620 0.000000146 5 7 0.000000028 -0.000000767 0.000001180 6 7 0.000000115 0.000000032 -0.000000645 7 7 -0.000000207 0.000000187 0.000001672 8 7 -0.000000062 -0.000000305 0.000002119 9 7 -0.000000043 0.000001455 0.000000018 10 6 0.000000131 -0.000000047 0.000000101 11 6 0.000000077 -0.000000081 -0.000000653 12 6 -0.000000054 -0.000000529 0.000000564 13 6 0.000000015 0.000000117 -0.000000156 14 6 0.000000155 0.000000366 -0.000001338 15 6 0.000000103 -0.000000604 -0.000000587 16 6 -0.000000033 -0.000000607 0.000000186 17 6 -0.000000153 0.000000748 0.000000031 18 6 -0.000000048 -0.000000503 -0.000000663 19 6 0.000000205 -0.000000391 -0.000000115 20 6 -0.000000170 0.000000837 0.000000140 21 6 0.000000024 -0.000000995 0.000001727 22 6 0.000000326 -0.000001168 -0.000000732 23 6 -0.000000056 0.000000333 -0.000000378 24 6 0.000000105 -0.000000044 -0.000000464 25 6 -0.000000457 -0.000000024 0.000002297 26 6 0.000000284 -0.000000416 -0.000000552 27 6 -0.000000016 0.000000762 -0.000000412 28 6 0.000000072 0.000000014 -0.000000565 29 6 0.000000128 0.000001057 0.000000021 30 6 0.000000111 0.000000781 -0.000000334 31 6 -0.000000664 0.000000885 0.000000216 32 1 0.000000160 -0.000000630 -0.000000977 33 1 -0.000000022 -0.000000641 0.000000651 34 1 0.000000073 -0.000001225 0.000000370 35 1 0.000000017 0.000000922 -0.000001078 36 1 0.000000051 0.000000650 -0.000001290 37 1 0.000000136 0.000000334 -0.000001797 38 1 -0.000000120 0.000000643 0.000000811 39 1 -0.000000119 0.000001190 0.000000263 40 1 0.000000096 -0.000000878 -0.000000361 41 1 -0.000000167 0.000001383 0.000000200 42 1 -0.000000045 -0.000001458 0.000001569 43 1 0.000000277 -0.000001549 -0.000000863 44 1 -0.000000297 0.000000398 0.000002663 45 1 0.000000156 -0.000000974 -0.000000789 46 1 -0.000000097 0.000000938 -0.000000160 47 1 0.000000020 -0.000000307 -0.000000536 48 1 -0.000000229 0.000001613 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000068 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 6.23D-11 DEPred=-6.34D-12 R=-9.83D+00 Trust test=-9.83D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.65454234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24269 0.75731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 0.00000 2.04328 R39 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 -0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90684 0.00000 -0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 -0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 0.00000 -0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 0.00000 -0.00000 2.14864 A28 2.10488 0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 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1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 -0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 -0.00000 0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 -0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 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0.00000 0.00222 D80 -3.13917 0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 0.00000 0.00000 -0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 -0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 -0.00000 0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00000 0.00000 -3.13456 D87 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13829 D88 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D89 -3.03799 0.00000 0.00001 0.00000 0.00001 -3.03798 D90 0.10437 0.00000 0.00001 0.00000 0.00001 0.10438 D91 0.10924 0.00000 0.00002 0.00000 0.00002 0.10925 D92 -3.03159 0.00000 0.00002 0.00000 0.00002 -3.03157 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D98 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3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.586674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721239 2.571822 2 9 0 -3.563306 -1.081514 1.750253 3 9 0 -7.003143 -1.086616 -1.416469 4 8 0 -0.861108 0.263023 -1.266413 5 7 0 -2.108799 2.032588 0.713279 6 7 0 1.543383 -1.030779 0.240098 7 7 0 -1.804685 2.730440 -0.400515 8 7 0 -3.487986 3.731858 0.714513 9 7 0 8.626451 0.976585 -1.667291 10 6 0 -1.548773 -0.219155 -0.143080 11 6 0 -0.888387 -1.573937 0.260457 12 6 0 -1.411881 0.799742 1.011150 13 6 0 -3.027571 -0.455752 -0.472383 14 6 0 -0.801917 -2.522855 -0.936003 15 6 0 0.473210 -1.397038 0.874662 16 6 0 -3.961895 -0.872443 0.475503 17 6 0 -3.506022 -0.265223 -1.770079 18 6 0 2.642919 -0.977239 1.065331 19 6 0 -5.298925 -1.091095 0.190660 20 6 0 -4.839354 -0.472333 -2.107393 21 6 0 -3.115120 2.640395 1.360362 22 6 0 2.394473 -1.319054 2.371414 23 6 0 -5.715839 -0.882089 -1.115292 24 6 0 3.936048 -0.568144 0.499410 25 6 0 -2.661460 3.737622 -0.355465 26 6 0 5.118843 -0.609036 1.251262 27 6 0 3.995114 -0.122738 -0.828461 28 6 0 6.325095 -0.212460 0.699465 29 6 0 5.196994 0.275462 -1.390858 30 6 0 6.371541 0.234036 -0.628606 31 6 0 7.614830 0.643465 -1.202024 32 1 0 -1.536539 -2.017187 1.023375 33 1 0 -0.351224 1.024855 1.150464 34 1 0 -1.821705 0.405571 1.941219 35 1 0 -0.139620 -2.106753 -1.696436 36 1 0 -1.790434 -2.680082 -1.375173 37 1 0 -0.406713 -3.491399 -0.618878 38 1 0 -1.041926 1.220500 -1.327628 39 1 0 -2.795737 0.047139 -2.527375 40 1 0 -5.987950 -1.412746 0.962329 41 1 0 -5.199572 -0.321577 -3.118700 42 1 0 -3.531545 2.262166 2.283750 43 1 0 3.077078 -1.351382 3.208470 44 1 0 -2.680774 4.500108 -1.121925 45 1 0 5.103973 -0.961142 2.277615 46 1 0 3.079668 -0.093607 -1.408907 47 1 0 7.235628 -0.248662 1.288012 48 1 0 5.233731 0.620537 -2.418749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608797 4.267310 6.290360 0.000000 5 N 5.067098 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790256 7 N 5.927947 4.716943 6.528863 2.779976 1.349082 8 N 7.147247 4.924123 6.333649 4.780938 2.188533 9 N 9.349039 12.825972 15.767178 9.522797 11.046622 10 C 3.857074 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665042 2.951953 6.380743 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905472 14 C 3.915705 4.113236 6.383482 2.806028 5.017981 15 C 1.748712 4.142424 7.825694 3.020002 4.295946 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246782 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244775 9.960813 4.387880 5.635763 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947517 3.769018 6.059548 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131820 5.853408 23 C 7.483952 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620267 11.117792 5.178965 6.584051 25 C 7.067908 5.335865 6.576414 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546679 7.714041 27 C 4.969550 8.043552 11.056060 4.891166 6.654333 28 C 6.078417 9.981978 13.523433 7.465405 8.727600 29 C 6.287439 9.404829 12.275962 6.059393 7.803172 30 C 6.763993 10.300041 13.462802 7.260775 8.772207 31 C 8.189153 11.689406 14.721559 8.484716 10.007348 32 H 2.771179 2.347684 6.058263 3.301317 4.101746 33 H 3.279877 3.887674 7.436092 2.584891 2.072613 34 H 3.390617 2.298056 6.352006 3.351413 2.058505 35 H 4.375481 4.965119 6.944566 2.514220 5.178661 36 H 4.786864 3.932784 5.450979 3.088259 5.164518 37 H 3.825545 4.624328 7.066259 3.836856 5.931793 38 H 5.200368 4.596736 6.392714 0.976322 2.441927 39 H 6.453550 4.490114 4.496863 2.319357 3.862088 40 H 6.927122 2.570883 2.606848 5.836095 5.194243 41 H 8.345639 5.192454 2.595332 4.753419 5.457016 42 H 5.849634 3.386122 6.079305 4.871495 2.131499 43 H 2.447902 6.803964 11.093737 6.175775 6.676118 44 H 8.004246 6.338989 7.069733 4.613562 3.127905 45 H 4.436945 8.684142 12.658761 7.045630 7.964524 46 H 4.894650 7.421951 10.131594 3.959445 5.995379 47 H 6.780631 10.840862 14.517540 8.505530 9.636013 48 H 7.110598 9.882582 12.395967 6.213112 8.106555 6 7 8 9 10 6 N 0.000000 7 N 5.076092 0.000000 8 N 6.944239 2.253803 0.000000 9 N 7.605097 10.653137 12.650063 0.000000 10 C 3.219780 2.971848 4.484030 10.358001 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560746 2.423776 3.604928 10.391026 1.545683 13 C 4.661748 3.413566 4.376846 11.802356 1.533383 14 C 3.018266 5.374887 7.004328 10.083401 2.548245 15 C 1.296953 4.883745 6.482460 8.864026 2.551787 16 C 5.512583 4.289724 4.634793 12.902594 2.575382 17 C 5.488476 3.707324 4.706399 12.196292 2.545599 18 C 1.375811 5.973003 7.738647 6.862019 4.427779 19 C 6.842752 5.211846 5.178301 14.200119 3.864622 20 C 6.823628 4.730793 5.240666 13.550681 3.840644 21 C 6.036072 2.196824 1.321908 12.239258 3.590378 22 C 2.313000 6.458710 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440591 14.472756 4.330026 24 C 2.450739 6.681807 8.582107 5.392648 5.533339 25 C 6.385377 1.323068 1.352047 11.694492 4.115734 26 C 3.739551 7.862297 9.654479 4.830679 6.822998 27 C 2.824419 6.477764 8.557772 4.833366 5.586924 28 C 4.872929 8.715729 10.576125 3.508789 7.918820 29 C 4.208938 7.485399 9.581656 3.511291 6.878005 30 C 5.066115 8.551885 10.547464 2.591305 7.948112 31 C 6.461059 9.681174 11.682628 1.162248 9.264830 32 H 3.327528 4.963802 6.079068 10.931090 2.143289 33 H 2.940057 2.725272 4.166196 9.409608 2.157531 34 H 4.034938 3.299853 3.917332 11.068485 2.192961 35 H 2.782154 5.277337 7.149378 9.292568 2.821639 36 H 4.055075 5.497628 6.954240 11.043914 2.762719 37 H 3.255052 6.380697 7.965401 10.132132 3.498323 38 H 3.769594 1.929057 4.057151 9.677416 1.932008 39 H 5.258209 3.564523 4.956431 11.492171 2.703829 40 H 7.575519 6.043430 5.725224 15.040097 4.727884 41 H 7.566500 5.313059 5.835528 13.962475 4.710960 42 H 6.385522 3.225927 2.150441 12.848358 3.997229 43 H 3.356522 7.315576 8.669441 7.745193 5.823514 44 H 7.091496 2.102306 2.148093 11.856053 4.950860 45 H 4.102941 8.278267 9.914095 5.632488 7.118239 46 H 2.440836 5.731405 7.891588 5.654987 4.800056 47 H 5.840504 9.667131 11.452918 3.488472 8.900257 48 H 4.838903 7.619990 9.775786 3.493138 7.203201 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483825 17 C 3.561996 3.640715 1.396149 3.620051 4.910187 18 C 3.670694 4.427414 5.898387 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852050 5.820567 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598992 6.106010 5.423365 22 C 3.911302 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183714 6.521458 24 C 4.933953 5.543766 7.031998 5.322557 3.580381 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164377 6.685258 8.328176 6.595622 4.727017 27 C 5.209635 5.785389 7.039587 5.365038 4.114399 28 C 7.353956 7.809129 9.428933 7.668570 5.973147 29 C 6.571071 7.051364 8.307932 6.635088 5.499452 30 C 7.534305 7.974364 9.425684 7.691127 6.301630 31 C 8.908446 9.295379 10.723868 8.996553 7.712264 32 H 1.094813 2.819713 2.626509 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832219 4.230136 3.107020 35 H 2.161937 4.171017 3.544625 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633023 6.461774 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078945 2.872485 3.903503 6.380760 5.604762 43 H 4.946233 5.441167 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352387 6.867386 8.598831 6.902595 4.858214 46 H 4.552319 5.179648 6.189231 4.603431 3.702329 47 H 8.295290 8.715229 10.415139 8.644091 6.871675 48 H 7.033789 7.480674 8.555457 6.964804 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990676 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720220 4.288949 6.806565 4.478976 4.968640 22 C 6.648110 7.285490 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903840 7.786318 1.469629 9.254920 9.154905 25 C 4.861517 4.328648 7.237749 5.529103 5.053336 26 C 9.117620 9.145218 2.510049 10.482708 10.510230 27 C 8.097924 7.561348 2.478921 9.399760 8.933404 28 C 10.310572 10.136680 3.778514 11.668278 11.514812 29 C 9.417337 8.728037 3.758380 10.702009 10.089643 30 C 10.450993 9.955826 4.270742 11.773995 11.330046 31 C 11.795450 11.172365 5.699779 13.103943 12.536801 32 H 2.737326 3.840784 4.307101 3.963157 4.805920 33 H 4.134278 4.488498 3.602849 5.466096 5.744433 34 H 2.891722 4.130450 4.755229 4.170794 5.125249 35 H 4.566248 3.837879 4.079912 5.586691 4.992766 36 H 3.377544 2.988433 5.339509 4.157670 3.834868 37 H 4.549277 4.619436 4.296256 5.509134 5.565855 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642464 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644274 4.777225 7.078297 4.330013 5.335727 43 H 7.566084 8.324836 2.218450 8.906871 9.576065 44 H 5.749553 4.879500 7.945258 6.311826 5.509609 45 H 9.243670 9.539399 2.743479 10.610964 10.878280 46 H 7.330838 6.597818 2.663345 8.588039 7.958782 47 H 11.244278 11.168493 4.655468 12.610666 12.545277 48 H 9.755266 8.808440 4.626447 10.985242 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029960 8.838848 0.000000 24 C 7.794545 2.538645 9.791055 0.000000 25 C 2.086570 7.652993 5.590018 7.924490 0.000000 26 C 8.852619 3.030026 11.093488 1.402127 9.055834 27 C 7.936074 3.772588 9.744819 1.401826 7.709480 28 C 9.883988 4.412454 12.195320 2.423649 9.872902 29 C 9.069364 4.954926 10.977512 2.423791 8.649502 30 C 9.987157 5.218168 12.148554 2.801346 9.692514 31 C 11.210949 6.623674 13.417957 4.230402 10.765342 32 H 4.929357 4.213960 4.829999 5.685374 6.023660 33 H 3.208294 3.810969 6.127738 4.619764 3.868348 34 H 2.646651 4.575539 5.115135 6.014870 4.133100 35 H 6.382243 4.856903 5.738619 4.878538 6.504967 36 H 6.127432 5.779513 4.325404 6.384900 6.556327 37 H 6.989404 4.637626 5.936476 5.353089 7.577072 38 H 3.679610 5.651645 5.129467 5.596207 3.147046 39 H 4.684174 7.266560 3.374083 7.406546 4.284261 40 H 4.983928 8.500549 2.161516 9.970626 6.271237 41 H 5.760227 9.423685 2.143443 9.829093 5.527620 42 H 1.081255 6.924631 5.119665 8.182877 3.146343 43 H 7.595597 1.080581 9.809717 2.947932 8.457565 44 H 3.131922 8.474917 6.178973 8.491069 1.081304 45 H 9.020305 2.734645 11.339594 2.163448 9.450579 46 H 7.315669 4.032622 8.835658 2.144818 6.982020 47 H 10.746621 5.075064 13.187782 3.407519 10.795546 48 H 9.384286 5.896530 11.128790 3.407726 8.735410 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511672 8.386583 33 H 5.709764 4.911595 6.804968 6.148384 6.999004 34 H 7.048169 6.464180 8.264034 7.770572 8.588522 35 H 6.211564 4.667518 7.149911 5.852160 7.001056 36 H 7.676296 6.349132 8.732416 7.586807 8.698695 37 H 6.506705 5.546880 7.603072 6.796081 7.734578 38 H 6.924807 5.236910 7.774025 6.310405 7.511407 39 H 8.794842 7.002201 9.678298 8.076357 9.363719 40 H 11.139582 10.224119 12.374201 11.553809 12.569805 41 H 11.209322 9.477709 12.141179 10.556063 11.849048 42 H 9.172734 8.486708 10.285284 9.676627 10.519802 43 H 2.924132 4.318469 4.259327 5.319256 5.300019 44 H 9.621300 8.125535 10.326250 8.943109 10.019339 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314907 3.267284 0.000000 34 H 9.949108 2.606437 1.780764 0.000000 35 H 8.242551 3.058884 4.237521 4.730086 0.000000 36 H 9.976720 2.501384 4.709217 4.529977 1.776824 37 H 9.043357 2.479274 4.850794 4.872645 1.774743 38 H 8.676875 4.031684 2.579977 3.457966 3.467101 39 H 10.511520 4.295910 4.523059 4.587542 3.519185 40 H 13.926523 4.492676 6.144101 4.649957 6.461705 41 H 12.992838 5.783570 6.598872 6.127113 5.550928 42 H 11.790355 4.886866 3.595791 2.547121 6.814285 43 H 6.634988 5.148145 4.651360 5.356387 5.914037 44 H 10.994525 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913867 7.067254 6.678381 46 H 4.599323 5.561072 4.424065 5.957850 3.807787 47 H 2.672071 8.952576 7.694225 9.104393 8.170295 48 H 2.674057 8.040047 6.640367 8.296668 6.068999 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126649 4.676649 2.427349 0.000000 40 H 4.968822 6.162079 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391009 7.161936 4.508361 5.347399 4.613573 43 H 6.816737 5.600452 6.645070 8.327408 9.339360 44 H 7.239612 8.323978 3.672053 4.670915 7.088256 45 H 7.989397 6.720084 7.451805 9.301073 11.178760 46 H 5.514425 4.931935 4.326779 5.982571 9.464913 47 H 9.719782 8.518036 8.804425 10.736524 13.278711 48 H 7.830838 7.208478 6.397997 8.050648 11.895043 41 42 43 44 45 41 H 0.000000 42 H 6.216471 0.000000 43 H 10.468835 7.588592 0.000000 44 H 5.794834 4.163030 9.281439 0.000000 45 H 11.648703 9.217479 2.264306 10.098733 0.000000 46 H 8.457019 7.930543 4.785622 7.373417 4.294283 47 H 13.193127 11.100800 4.711442 11.255827 2.455788 48 H 10.499110 10.081592 6.340759 8.909109 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757877 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6977893968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2259 2127. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000001345 -0.000000936 2 9 0.000000152 -0.000001159 -0.000000348 3 9 -0.000000057 0.000000354 -0.000000134 4 8 -0.000000096 0.000000631 0.000000243 5 7 -0.000000156 -0.000000529 0.000001384 6 7 0.000000108 -0.000000035 -0.000000626 7 7 -0.000000129 0.000000077 0.000001638 8 7 -0.000000164 -0.000000640 0.000002318 9 7 -0.000000148 0.000001394 0.000000067 10 6 -0.000000035 -0.000000036 0.000000030 11 6 0.000000069 -0.000000192 -0.000000752 12 6 0.000000005 -0.000000628 0.000000557 13 6 -0.000000059 0.000000064 -0.000000013 14 6 0.000000081 0.000000439 -0.000001277 15 6 0.000000110 -0.000000479 -0.000000694 16 6 0.000000069 -0.000000482 -0.000000244 17 6 -0.000000039 0.000000751 0.000000191 18 6 0.000000085 -0.000000442 -0.000000633 19 6 0.000000136 -0.000000410 -0.000000188 20 6 -0.000000113 0.000000861 0.000000063 21 6 -0.000000028 -0.000000939 0.000001621 22 6 0.000000214 -0.000001165 -0.000000787 23 6 -0.000000011 0.000000267 -0.000000070 24 6 0.000000065 -0.000000048 -0.000000491 25 6 -0.000000306 0.000000109 0.000002220 26 6 0.000000122 -0.000000395 -0.000000565 27 6 -0.000000049 0.000000676 -0.000000269 28 6 0.000000048 -0.000000025 -0.000000431 29 6 -0.000000095 0.000001038 -0.000000102 30 6 -0.000000039 0.000000703 -0.000000216 31 6 -0.000000137 0.000001072 -0.000000036 32 1 0.000000186 -0.000000647 -0.000000962 33 1 0.000000015 -0.000000646 0.000000635 34 1 0.000000095 -0.000001165 0.000000365 35 1 0.000000019 0.000000908 -0.000001087 36 1 0.000000077 0.000000639 -0.000001293 37 1 0.000000158 0.000000307 -0.000001819 38 1 -0.000000146 0.000000657 0.000000773 39 1 -0.000000158 0.000001207 0.000000236 40 1 0.000000129 -0.000000875 -0.000000372 41 1 -0.000000178 0.000001391 0.000000168 42 1 0.000000016 -0.000001434 0.000001445 43 1 0.000000258 -0.000001570 -0.000000871 44 1 -0.000000321 0.000000450 0.000002646 45 1 0.000000180 -0.000000944 -0.000000773 46 1 -0.000000084 0.000000927 -0.000000180 47 1 0.000000082 -0.000000287 -0.000000508 48 1 -0.000000185 0.000001597 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000016 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= -6.41D-11 DEPred=-2.59D-11 R= 2.48D+00 Trust test= 2.48D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.57085729D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 -0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 -0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 -0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 -0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 -0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 -0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 -0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08592 0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 -0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12261 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 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0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.223318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721219 2.571825 2 9 0 -3.563309 -1.081522 1.750248 3 9 0 -7.003137 -1.086625 -1.416483 4 8 0 -0.861108 0.263038 -1.266405 5 7 0 -2.108812 2.032588 0.713292 6 7 0 1.543386 -1.030775 0.240097 7 7 0 -1.804697 2.730449 -0.400497 8 7 0 -3.488010 3.731849 0.714528 9 7 0 8.626463 0.976549 -1.667304 10 6 0 -1.548773 -0.219148 -0.143076 11 6 0 -0.888384 -1.573929 0.260456 12 6 0 -1.411888 0.799745 1.011159 13 6 0 -3.027570 -0.455748 -0.472384 14 6 0 -0.801911 -2.522843 -0.936006 15 6 0 0.473212 -1.397029 0.874662 16 6 0 -3.961895 -0.872447 0.475497 17 6 0 -3.506018 -0.265216 -1.770080 18 6 0 2.642922 -0.977231 1.065331 19 6 0 -5.298923 -1.091103 0.190650 20 6 0 -4.839348 -0.472330 -2.107399 21 6 0 -3.115140 2.640385 1.360373 22 6 0 2.394474 -1.319038 2.371416 23 6 0 -5.715835 -0.882093 -1.115302 24 6 0 3.936053 -0.568144 0.499408 25 6 0 -2.661479 3.737624 -0.355446 26 6 0 5.118844 -0.609016 1.251267 27 6 0 3.995124 -0.122765 -0.828472 28 6 0 6.325098 -0.212450 0.699466 29 6 0 5.197005 0.275425 -1.390872 30 6 0 6.371549 0.234018 -0.628614 31 6 0 7.614840 0.643437 -1.202034 32 1 0 -1.536535 -2.017184 1.023373 33 1 0 -0.351233 1.024862 1.150475 34 1 0 -1.821712 0.405568 1.941226 35 1 0 -0.139617 -2.106736 -1.696438 36 1 0 -1.790428 -2.680073 -1.375177 37 1 0 -0.406703 -3.491387 -0.618885 38 1 0 -1.041929 1.220514 -1.327616 39 1 0 -2.795732 0.047152 -2.527373 40 1 0 -5.987949 -1.412761 0.962316 41 1 0 -5.199564 -0.321570 -3.118706 42 1 0 -3.531567 2.262148 2.283757 43 1 0 3.077078 -1.351363 3.208473 44 1 0 -2.680795 4.500114 -1.121902 45 1 0 5.103970 -0.961099 2.277627 46 1 0 3.079680 -0.093649 -1.408923 47 1 0 7.235628 -0.248637 1.288019 48 1 0 5.233746 0.620479 -2.418771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608790 4.267309 6.290360 0.000000 5 N 5.067087 3.590059 6.182220 2.933816 0.000000 6 N 2.560281 5.325548 8.705770 3.118508 4.790267 7 N 5.927935 4.716942 6.528863 2.779977 1.349082 8 N 7.147236 4.924117 6.333641 4.780937 2.188533 9 N 9.349040 12.825983 15.767180 9.522805 11.046655 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665032 2.951953 6.380744 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915710 4.113233 6.383477 2.806030 5.017981 15 C 1.748712 4.142426 7.825694 3.020000 4.295947 16 C 5.219831 1.351878 3.588121 3.733421 3.453939 17 C 6.246780 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244781 9.960814 4.387879 5.635771 19 C 6.524279 2.333409 2.342486 4.863221 4.495266 20 C 7.390009 4.108629 2.353020 4.132122 4.656903 21 C 5.947507 3.769012 6.059542 4.199096 1.341949 22 C 1.711967 5.994785 10.134954 5.131814 5.853406 23 C 7.483952 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620274 11.117793 5.178967 6.584067 25 C 7.067897 5.335861 6.576410 4.017951 2.086813 26 C 4.704571 8.709307 12.421249 6.546677 7.714046 27 C 4.969551 8.043563 11.056062 4.891177 6.654368 28 C 6.078418 9.981984 13.523434 7.465406 8.727612 29 C 6.287439 9.404841 12.275964 6.059404 7.803210 30 C 6.763994 10.300050 13.462803 7.260782 8.772234 31 C 8.189154 11.689417 14.721561 8.484724 10.007378 32 H 2.771181 2.347685 6.058265 3.301317 4.101744 33 H 3.279865 3.887674 7.436093 2.584890 2.072613 34 H 3.390608 2.298057 6.352009 3.351413 2.058505 35 H 4.375486 4.965116 6.944560 2.514221 5.178662 36 H 4.786868 3.932779 5.450974 3.088263 5.164518 37 H 3.825554 4.624327 7.066256 3.836857 5.931793 38 H 5.200359 4.596735 6.392713 0.976322 2.441928 39 H 6.453546 4.490114 4.496863 2.319358 3.862088 40 H 6.927123 2.570883 2.606848 5.836095 5.194242 41 H 8.345637 5.192454 2.595332 4.753419 5.457016 42 H 5.849625 3.386114 6.079297 4.871493 2.131499 43 H 2.447902 6.803967 11.093738 6.175769 6.676115 44 H 8.004235 6.338986 7.069729 4.613562 3.127905 45 H 4.436945 8.684143 12.658761 7.045624 7.964517 46 H 4.894651 7.421964 10.131597 3.959463 5.995426 47 H 6.780631 10.840866 14.517540 8.505528 9.636018 48 H 7.110598 9.882596 12.395971 6.213128 8.106604 6 7 8 9 10 6 N 0.000000 7 N 5.076103 0.000000 8 N 6.944251 2.253803 0.000000 9 N 7.605097 10.653171 12.650109 0.000000 10 C 3.219784 2.971848 4.484027 10.358011 0.000000 11 C 2.491774 4.450186 5.925835 10.037604 1.560251 12 C 3.560756 2.423776 3.604928 10.391050 1.545683 13 C 4.661751 3.413566 4.376841 11.802363 1.533382 14 C 3.018262 5.374889 7.004325 10.083391 2.548246 15 C 1.296953 4.883745 6.482462 8.864026 2.551787 16 C 5.512586 4.289724 4.634787 12.902602 2.575381 17 C 5.488476 3.707325 4.706393 12.196296 2.545598 18 C 1.375811 5.973010 7.738658 6.862019 4.427781 19 C 6.842754 5.211846 5.178293 14.200125 3.864622 20 C 6.823628 4.730794 5.240659 13.550683 3.840644 21 C 6.036084 2.196824 1.321908 12.239298 3.590375 22 C 2.313000 6.458706 7.928453 7.772944 4.804335 23 C 7.386170 5.372002 5.440583 14.472759 4.330026 24 C 2.450739 6.681822 8.582128 5.392649 5.533344 25 C 6.385389 1.323068 1.352047 11.694534 4.115733 26 C 3.739552 7.862301 9.654489 4.830679 6.822999 27 C 2.824418 6.477801 8.557815 4.833366 5.586936 28 C 4.872929 8.715740 10.576143 3.508789 7.918824 29 C 4.208937 7.485440 9.581705 3.511291 6.878018 30 C 5.066115 8.551912 10.547501 2.591305 7.948121 31 C 6.461059 9.681206 11.682670 1.162248 9.264840 32 H 3.327527 4.963802 6.079064 10.931088 2.143289 33 H 2.940070 2.725270 4.166197 9.409635 2.157531 34 H 4.034948 3.299853 3.917331 11.068508 2.192961 35 H 2.782151 5.277340 7.149376 9.292559 2.821639 36 H 4.055072 5.497631 6.954235 11.043905 2.762720 37 H 3.255044 6.380699 7.965399 10.132113 3.498323 38 H 3.769600 1.929058 4.057150 9.677433 1.932008 39 H 5.258209 3.564524 4.956426 11.492173 2.703829 40 H 7.575521 6.043430 5.725216 15.040104 4.727884 41 H 7.566499 5.313060 5.835521 13.962475 4.710959 42 H 6.385533 3.225927 2.150441 12.848398 3.997226 43 H 3.356522 7.315571 8.669440 7.745195 5.823512 44 H 7.091508 2.102306 2.148093 11.856098 4.950860 45 H 4.102943 8.278258 9.914089 5.632488 7.118236 46 H 2.440834 5.731456 7.891643 5.654987 4.800073 47 H 5.840504 9.667135 11.452929 3.488472 8.900259 48 H 4.838902 7.620045 9.775849 3.493138 7.203217 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072684 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834273 4.483826 17 C 3.561996 3.640716 1.396149 3.620049 4.910187 18 C 3.670694 4.427422 5.898388 4.273306 2.218158 19 C 4.437437 4.399725 2.449967 4.852047 5.820568 20 C 4.736072 4.805315 2.440510 4.677357 6.162065 21 C 4.891698 2.531991 3.598987 6.106007 5.423366 22 C 3.911302 4.563764 6.183125 4.754479 2.436720 23 C 5.067113 5.086686 2.796763 5.183711 6.521458 24 C 4.933953 5.543779 7.032002 5.322552 3.580382 25 C 5.633454 3.472783 4.210946 6.556562 6.140368 26 C 6.164378 6.685262 8.328177 6.595623 4.727018 27 C 5.209634 5.785416 7.039595 5.365024 4.114398 28 C 7.353956 7.809138 9.428935 7.668568 5.973147 29 C 6.571070 7.051392 8.307940 6.635074 5.499452 30 C 7.534305 7.974384 9.425690 7.691119 6.301630 31 C 8.908446 9.295401 10.723874 8.996544 7.712264 32 H 1.094813 2.819712 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573196 34 H 2.759437 1.090117 2.832220 4.230136 3.107022 35 H 2.161937 4.171018 3.544622 1.090888 2.736750 36 H 2.170837 4.236392 2.700588 1.093050 3.439774 37 H 2.163770 4.699069 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771431 3.741285 39 H 3.746715 3.873322 2.128294 3.621139 4.934115 40 H 5.150160 5.083099 3.426088 5.633019 6.461775 41 H 5.619023 5.714859 3.426162 5.380440 7.020256 42 H 5.078941 2.872484 3.903496 6.380755 5.604764 43 H 4.946233 5.441165 7.184536 5.796173 3.496981 44 H 6.482103 4.455649 5.010259 7.272324 6.979278 45 H 6.352389 6.867381 8.598830 6.902602 4.858216 46 H 4.552317 5.179685 6.189242 4.603410 3.702328 47 H 8.295291 8.715233 10.415140 8.644092 6.871676 48 H 7.033787 7.480709 8.555468 6.964784 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631930 6.808523 0.000000 19 C 1.384411 2.782277 7.990678 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720214 4.288944 6.806576 4.478969 4.968634 22 C 6.648111 7.285488 1.372740 7.999754 8.550140 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903844 7.786318 1.469629 9.254923 9.154905 25 C 4.861513 4.328645 7.237758 5.529100 5.053332 26 C 9.117623 9.145217 2.510049 10.482710 10.510229 27 C 8.097932 7.561352 2.478921 9.399766 8.933406 28 C 10.310576 10.136680 3.778514 11.668281 11.514811 29 C 9.417346 8.728041 3.758380 10.702015 10.089645 30 C 10.451000 9.955828 4.270742 11.774000 11.330047 31 C 11.795457 11.172368 5.699779 13.103949 12.536803 32 H 2.737328 3.840786 4.307101 3.963158 4.805921 33 H 4.134279 4.488498 3.602858 5.466097 5.744432 34 H 2.891724 4.130452 4.755237 4.170796 5.125251 35 H 4.566244 3.837874 4.079911 5.586686 4.992760 36 H 3.377539 2.988433 5.339508 4.157665 3.834865 37 H 4.549275 4.619435 4.296252 5.509131 5.565853 38 H 4.019690 2.911169 4.912678 5.076486 4.230151 39 H 3.350049 1.084237 6.598169 3.866425 2.150025 40 H 2.152632 3.865596 8.642467 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644266 4.777218 7.078308 4.330004 5.335720 43 H 7.566086 8.324834 2.218450 8.906873 9.576063 44 H 5.749550 4.879498 7.945267 6.311822 5.509606 45 H 9.243670 9.539396 2.743479 10.610964 10.878277 46 H 7.330849 6.597824 2.663345 8.588047 7.958786 47 H 11.244281 11.168491 4.655468 12.610668 12.545276 48 H 9.755277 8.808446 4.626447 10.985250 10.136983 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029954 8.838848 0.000000 24 C 7.794565 2.538646 9.791056 0.000000 25 C 2.086570 7.652991 5.590015 7.924509 0.000000 26 C 8.852628 3.030026 11.093489 1.402127 9.055840 27 C 7.936114 3.772589 9.744822 1.401826 7.709521 28 C 9.884005 4.412454 12.195321 2.423650 9.872917 29 C 9.069407 4.954927 10.977516 2.423792 8.649549 30 C 9.987190 5.218169 12.148557 2.801346 9.692548 31 C 11.210986 6.623675 13.417960 4.230403 10.765381 32 H 4.929353 4.213961 4.830001 5.685374 6.023658 33 H 3.208295 3.810967 6.127738 4.619781 3.868348 34 H 2.646650 4.575539 5.115137 6.014882 4.133100 35 H 6.382241 4.856905 5.738613 4.878534 6.504967 36 H 6.127428 5.779514 4.325400 6.384896 6.556326 37 H 6.989401 4.637628 5.936474 5.353079 7.577072 38 H 3.679609 5.651640 5.129467 5.596214 3.147046 39 H 4.684170 7.266557 3.374083 7.406546 4.284259 40 H 4.983921 8.500551 2.161516 9.970631 6.271233 41 H 5.760222 9.423683 2.143443 9.829091 5.527616 42 H 1.081255 6.924633 5.119656 8.182897 3.146343 43 H 7.595597 1.080581 9.809717 2.947932 8.457562 44 H 3.131922 8.474914 6.178970 8.491087 1.081304 45 H 9.020300 2.734644 11.339594 2.163449 9.450570 46 H 7.315719 4.032623 8.835663 2.144818 6.982075 47 H 10.746631 5.075064 13.187782 3.407519 10.795554 48 H 9.384341 5.896531 11.128795 3.407726 8.735473 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511671 8.386583 33 H 5.709769 4.911629 6.804979 6.148418 6.999028 34 H 7.048173 6.464204 8.264044 7.770599 8.588541 35 H 6.211565 4.667503 7.149910 5.852145 7.001048 36 H 7.676297 6.349120 8.732415 7.586794 8.698687 37 H 6.506704 5.546857 7.603066 6.796056 7.734562 38 H 6.924807 5.236931 7.774029 6.310428 7.511421 39 H 8.794839 7.002204 9.678296 8.076360 9.363720 40 H 11.139585 10.224126 12.374205 11.553816 12.569811 41 H 11.209320 9.477709 12.141177 10.556063 11.849047 42 H 9.172744 8.486746 10.285303 9.676670 10.519835 43 H 2.924131 4.318470 4.259327 5.319258 5.300020 44 H 9.621306 8.125577 10.326265 8.943158 10.019374 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314932 3.267283 0.000000 34 H 9.949129 2.606436 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730086 0.000000 36 H 9.976711 2.501384 4.709219 4.529976 1.776824 37 H 9.043339 2.479275 4.850795 4.872645 1.774743 38 H 8.676891 4.031684 2.579976 3.457966 3.467102 39 H 10.511522 4.295911 4.523059 4.587543 3.519181 40 H 13.926530 4.492677 6.144101 4.649959 6.461700 41 H 12.992837 5.783572 6.598871 6.127114 5.550922 42 H 11.790392 4.886860 3.595793 2.547120 6.814281 43 H 6.634989 5.148145 4.651356 5.356385 5.914040 44 H 10.994566 6.956056 4.761086 5.185180 7.101983 45 H 4.581163 6.839939 5.913861 7.067249 6.678389 46 H 4.599323 5.561069 4.424110 5.957882 3.807763 47 H 2.672071 8.952577 7.694230 9.104398 8.170297 48 H 2.674057 8.040045 6.640409 8.296701 6.068978 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972039 4.807060 0.000000 39 H 3.126651 4.676649 2.427349 0.000000 40 H 4.968816 6.162077 6.053184 4.949699 0.000000 41 H 4.497181 6.266447 4.782464 2.502806 4.297324 42 H 6.391002 7.161931 4.508360 5.347394 4.613564 43 H 6.816739 5.600455 6.645064 8.327405 9.339363 44 H 7.239612 8.323978 3.672053 4.670913 7.088252 45 H 7.989404 6.720093 7.451798 9.301069 11.178761 46 H 5.514407 4.931901 4.326811 5.982577 9.464921 47 H 9.719783 8.518035 8.804425 10.736521 13.278714 48 H 7.830821 7.208446 6.398028 8.050654 11.895052 41 42 43 44 45 41 H 0.000000 42 H 6.216464 0.000000 43 H 10.468833 7.588593 0.000000 44 H 5.794831 4.163030 9.281435 0.000000 45 H 11.648700 9.217475 2.264303 10.098724 0.000000 46 H 8.457020 7.930589 4.785624 7.373474 4.294284 47 H 13.193125 11.100812 4.711442 11.255834 2.455788 48 H 10.499111 10.081645 6.340761 8.909176 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757880 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6974924556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1328. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2856 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2317 1693. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 -0.000001410 -0.000001005 2 9 0.000000166 -0.000001154 -0.000000339 3 9 0.000000036 0.000000371 -0.000000084 4 8 -0.000000143 0.000000624 0.000000183 5 7 -0.000000000 -0.000000607 0.000001139 6 7 0.000000109 -0.000000052 -0.000000581 7 7 -0.000000242 0.000000175 0.000001606 8 7 -0.000000177 -0.000000435 0.000002163 9 7 -0.000000146 0.000001405 0.000000064 10 6 0.000000129 -0.000000018 0.000000067 11 6 0.000000117 -0.000000140 -0.000000696 12 6 -0.000000011 -0.000000584 0.000000558 13 6 0.000000074 0.000000121 -0.000000126 14 6 0.000000130 0.000000420 -0.000001308 15 6 0.000000138 -0.000000463 -0.000000677 16 6 -0.000000015 -0.000000568 0.000000048 17 6 -0.000000177 0.000000756 -0.000000003 18 6 0.000000023 -0.000000455 -0.000000712 19 6 0.000000066 -0.000000405 -0.000000214 20 6 -0.000000151 0.000000835 0.000000148 21 6 -0.000000041 -0.000000955 0.000001778 22 6 0.000000287 -0.000001128 -0.000000781 23 6 -0.000000029 0.000000313 -0.000000282 24 6 0.000000081 -0.000000057 -0.000000470 25 6 -0.000000227 -0.000000063 0.000002304 26 6 0.000000104 -0.000000416 -0.000000588 27 6 -0.000000082 0.000000684 -0.000000249 28 6 0.000000032 -0.000000070 -0.000000331 29 6 -0.000000151 0.000001057 -0.000000121 30 6 -0.000000061 0.000000711 -0.000000226 31 6 -0.000000070 0.000001094 -0.000000060 32 1 0.000000152 -0.000000657 -0.000000952 33 1 -0.000000022 -0.000000648 0.000000640 34 1 0.000000065 -0.000001206 0.000000396 35 1 0.000000010 0.000000912 -0.000001073 36 1 0.000000048 0.000000642 -0.000001299 37 1 0.000000146 0.000000319 -0.000001808 38 1 -0.000000131 0.000000646 0.000000802 39 1 -0.000000135 0.000001193 0.000000265 40 1 0.000000119 -0.000000876 -0.000000354 41 1 -0.000000156 0.000001382 0.000000215 42 1 -0.000000049 -0.000001466 0.000001571 43 1 0.000000273 -0.000001560 -0.000000855 44 1 -0.000000321 0.000000422 0.000002658 45 1 0.000000183 -0.000000969 -0.000000790 46 1 -0.000000071 0.000000944 -0.000000169 47 1 0.000000105 -0.000000300 -0.000000522 48 1 -0.000000181 0.000001632 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000729 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 0.000000039 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= 4.87D-11 DEPred=-2.22D-12 R=-2.19D+01 Trust test=-2.19D+01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.32777599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 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A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 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D85 0.00213 -0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13456 D87 3.13830 -0.00000 0.00000 -0.00001 -0.00001 3.13829 D88 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03799 0.00000 0.00000 0.00005 0.00005 -3.03795 D90 0.10437 0.00000 0.00000 0.00005 0.00005 0.10442 D91 0.10924 0.00000 0.00000 0.00005 0.00005 0.10929 D92 -3.03159 0.00000 0.00000 0.00006 0.00006 -3.03153 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00001 0.00001 -3.13594 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00001 0.00001 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.640114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721292 2.571814 2 9 0 -3.563298 -1.081497 1.750266 3 9 0 -7.003161 -1.086594 -1.416427 4 8 0 -0.861112 0.262983 -1.266437 5 7 0 -2.108765 2.032585 0.713244 6 7 0 1.543373 -1.030791 0.240099 7 7 0 -1.804652 2.730418 -0.400563 8 7 0 -3.487914 3.731886 0.714479 9 7 0 8.626420 0.976682 -1.667254 10 6 0 -1.548771 -0.219175 -0.143092 11 6 0 -0.888395 -1.573958 0.260456 12 6 0 -1.411861 0.799733 1.011125 13 6 0 -3.027574 -0.455762 -0.472381 14 6 0 -0.801931 -2.522887 -0.935996 15 6 0 0.473203 -1.397065 0.874660 16 6 0 -3.961895 -0.872434 0.475517 17 6 0 -3.506034 -0.265242 -1.770075 18 6 0 2.642910 -0.977260 1.065331 19 6 0 -5.298930 -1.091074 0.190688 20 6 0 -4.839371 -0.472341 -2.107376 21 6 0 -3.115061 2.640424 1.360336 22 6 0 2.394470 -1.319097 2.371409 23 6 0 -5.715852 -0.882077 -1.115264 24 6 0 3.936036 -0.568145 0.499415 25 6 0 -2.661405 3.737618 -0.355513 26 6 0 5.118839 -0.609080 1.251254 27 6 0 3.995089 -0.122673 -0.828434 28 6 0 6.325086 -0.212479 0.699464 29 6 0 5.196965 0.275552 -1.390823 30 6 0 6.371520 0.234085 -0.628585 31 6 0 7.614803 0.643540 -1.201993 32 1 0 -1.536550 -2.017198 1.023377 33 1 0 -0.351201 1.024834 1.150433 34 1 0 -1.821687 0.405576 1.941200 35 1 0 -0.139629 -2.106797 -1.696430 36 1 0 -1.790450 -2.680107 -1.375168 37 1 0 -0.406739 -3.491433 -0.618862 38 1 0 -1.041917 1.220461 -1.327659 39 1 0 -2.795752 0.047105 -2.527379 40 1 0 -5.987952 -1.412711 0.962365 41 1 0 -5.199596 -0.321591 -3.118682 42 1 0 -3.531480 2.262215 2.283735 43 1 0 3.077075 -1.351430 3.208464 44 1 0 -2.680715 4.500094 -1.121983 45 1 0 5.103976 -0.961241 2.277588 46 1 0 3.079637 -0.093511 -1.408869 47 1 0 7.235625 -0.248714 1.288000 48 1 0 5.233693 0.620678 -2.418697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429946 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608816 4.267310 6.290359 0.000000 5 N 5.067125 3.590068 6.182223 2.933815 0.000000 6 N 2.560281 5.325529 8.705770 3.118501 4.790225 7 N 5.927974 4.716948 6.528863 2.779972 1.349082 8 N 7.147272 4.924144 6.333677 4.780942 2.188533 9 N 9.349038 12.825941 15.767176 9.522777 11.046534 10 C 3.857088 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359231 2.388828 3.834250 12 C 3.665067 2.951955 6.380742 2.403896 1.447180 13 C 5.008230 2.370381 4.134545 2.416750 2.905475 14 C 3.915692 4.113241 6.383494 2.806023 5.017981 15 C 1.748711 4.142415 7.825694 3.020009 4.295941 16 C 5.219830 1.351878 3.588121 3.733422 3.453946 17 C 6.246789 3.614188 3.609651 2.743772 3.660498 18 C 2.536636 6.244759 9.960811 4.387883 5.635739 19 C 6.524274 2.333409 2.342486 4.863220 4.495271 20 C 7.390014 4.108630 2.353020 4.132121 4.656905 21 C 5.947541 3.769039 6.059570 4.199101 1.341949 22 C 1.711967 5.994770 10.134950 5.131833 5.853410 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620247 11.117791 5.178961 6.584006 25 C 7.067935 5.335877 6.576428 4.017951 2.086814 26 C 4.704570 8.709287 12.421248 6.546684 7.714020 27 C 4.969549 8.043522 11.056056 4.891141 6.654243 28 C 6.078417 9.981959 13.523432 7.465404 8.727562 29 C 6.287438 9.404798 12.275959 6.059366 7.803073 30 C 6.763992 10.300014 13.462799 7.260761 8.772134 31 C 8.189152 11.689377 14.721556 8.484699 10.007265 32 H 2.771176 2.347682 6.058259 3.301317 4.101750 33 H 3.279905 3.887672 7.436092 2.584896 2.072613 34 H 3.390641 2.298053 6.351999 3.351414 2.058506 35 H 4.375469 4.965125 6.944587 2.514217 5.178660 36 H 4.786854 3.932796 5.450995 3.088247 5.164519 37 H 3.825523 4.624329 7.066268 3.836853 5.931793 38 H 5.200390 4.596738 6.392716 0.976322 2.441925 39 H 6.453559 4.490113 4.496863 2.319355 3.862087 40 H 6.927115 2.570883 2.606847 5.836095 5.194249 41 H 8.345643 5.192454 2.595332 4.753418 5.457017 42 H 5.849656 3.386150 6.079333 4.871501 2.131500 43 H 2.447903 6.803952 11.093733 6.175790 6.676123 44 H 8.004273 6.339000 7.069746 4.613560 3.127905 45 H 4.436944 8.684133 12.658761 7.045645 7.964534 46 H 4.894649 7.421916 10.131589 3.959404 5.995262 47 H 6.780631 10.840846 14.517540 8.505535 9.635989 48 H 7.110596 9.882545 12.395963 6.213074 8.106431 6 7 8 9 10 6 N 0.000000 7 N 5.076063 0.000000 8 N 6.944205 2.253803 0.000000 9 N 7.605097 10.653045 12.649937 0.000000 10 C 3.219768 2.971846 4.484037 10.357976 0.000000 11 C 2.491774 4.450182 5.925843 10.037607 1.560251 12 C 3.560718 2.423776 3.604929 10.390964 1.545683 13 C 4.661743 3.413566 4.376864 11.802339 1.533383 14 C 3.018278 5.374881 7.004338 10.083429 2.548245 15 C 1.296954 4.883742 6.482456 8.864026 2.551788 16 C 5.512574 4.289727 4.634817 12.902573 2.575383 17 C 5.488476 3.707322 4.706417 12.196286 2.545599 18 C 1.375811 5.972983 7.738615 6.862019 4.427772 19 C 6.842746 5.211847 5.178328 14.200103 3.864623 20 C 6.823630 4.730792 5.240689 13.550680 3.840645 21 C 6.036038 2.196824 1.321908 12.239148 3.590386 22 C 2.313000 6.458717 7.928448 7.772941 4.804341 23 C 7.386168 5.372002 5.440618 14.472749 4.330026 24 C 2.450739 6.681764 8.582048 5.392648 5.533326 25 C 6.385346 1.323068 1.352047 11.694377 4.115737 26 C 3.739549 7.862281 9.654445 4.830679 6.822994 27 C 2.824421 6.477669 8.557660 4.833366 5.586894 28 C 4.872928 8.715695 10.576067 3.508789 7.918811 29 C 4.208939 7.485294 9.581527 3.511291 6.877975 30 C 5.066115 8.551810 10.547363 2.591305 7.948091 31 C 6.461059 9.681089 11.682511 1.162248 9.264807 32 H 3.327529 4.963803 6.079079 10.931093 2.143289 33 H 2.940020 2.725275 4.166191 9.409536 2.157531 34 H 4.034913 3.299853 3.917332 11.068426 2.192959 35 H 2.782163 5.277331 7.149386 9.292595 2.821641 36 H 4.055084 5.497621 6.954255 11.043940 2.762717 37 H 3.255074 6.380692 7.965411 10.132184 3.498322 38 H 3.769579 1.929052 4.057152 9.677371 1.932008 39 H 5.258212 3.564518 4.956444 11.492169 2.703828 40 H 7.575512 6.043434 5.725253 15.040079 4.727885 41 H 7.566505 5.313056 5.835550 13.962481 4.710960 42 H 6.385490 3.225928 2.150441 12.848247 3.997240 43 H 3.356523 7.315588 8.669438 7.745189 5.823520 44 H 7.091465 2.102305 2.148093 11.855930 4.950861 45 H 4.102937 8.278284 9.914097 5.632489 7.118244 46 H 2.440840 5.731277 7.891451 5.654987 4.800015 47 H 5.840503 9.667113 11.452877 3.488472 8.900253 48 H 4.838906 7.619853 9.775624 3.493137 7.203162 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072692 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834284 4.483821 17 C 3.561998 3.640714 1.396149 3.620058 4.910191 18 C 3.670693 4.427394 5.898382 4.273314 2.218158 19 C 4.437438 4.399724 2.449967 4.852061 5.820564 20 C 4.736074 4.805314 2.440510 4.677370 6.162069 21 C 4.891706 2.531991 3.599009 6.106021 5.423360 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086684 2.796763 5.183726 6.521458 24 C 4.933954 5.543730 7.031990 5.322571 3.580381 25 C 5.633456 3.472783 4.210959 6.556564 6.140363 26 C 6.164376 6.685242 8.328173 6.595623 4.727016 27 C 5.209638 5.785320 7.039569 5.365073 4.114400 28 C 7.353955 7.809101 9.428926 7.668578 5.973146 29 C 6.571074 7.051291 8.307912 6.635125 5.499453 30 C 7.534307 7.974311 9.425670 7.691151 6.301630 31 C 8.908448 9.295320 10.723852 8.996580 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573186 34 H 2.759436 1.090117 2.832214 4.230136 3.107015 35 H 2.161937 4.171013 3.544636 1.090888 2.736748 36 H 2.170837 4.236391 2.700595 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217834 2.404950 2.735701 3.771426 3.741289 39 H 3.746716 3.873320 2.128294 3.621143 4.934122 40 H 5.150161 5.083099 3.426089 5.633034 6.461769 41 H 5.619025 5.714858 3.426162 5.380453 7.020261 42 H 5.078955 2.872486 3.903524 6.380777 5.604758 43 H 4.946234 5.441172 7.184538 5.796167 3.496981 44 H 6.482103 4.455649 5.010269 7.272323 6.979274 45 H 6.352382 6.867394 8.598834 6.902580 4.858211 46 H 4.552324 5.179558 6.189206 4.603483 3.702332 47 H 8.295289 8.715212 10.415136 8.644092 6.871674 48 H 7.033793 7.480583 8.555431 6.964852 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631917 6.808525 0.000000 19 C 1.384410 2.782277 7.990668 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720242 4.288965 6.806534 4.478999 4.968659 22 C 6.648104 7.285496 1.372740 7.999746 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903827 7.786317 1.469629 9.254910 9.154906 25 C 4.861529 4.328657 7.237723 5.529118 5.053347 26 C 9.117612 9.145222 2.510049 10.482701 10.510235 27 C 8.097903 7.561340 2.478922 9.399745 8.933401 28 C 10.310561 10.136682 3.778513 11.668269 11.514815 29 C 9.417315 8.728028 3.758380 10.701992 10.089640 30 C 10.450976 9.955822 4.270741 11.773982 11.330046 31 C 11.795430 11.172360 5.699778 13.103929 12.536801 32 H 2.737322 3.840780 4.307101 3.963152 4.805915 33 H 4.134277 4.488499 3.602822 5.466095 5.744433 34 H 2.891717 4.130445 4.755209 4.170788 5.125243 35 H 4.566260 3.837894 4.079915 5.586706 4.992785 36 H 3.377557 2.988437 5.339514 4.157687 3.834877 37 H 4.549280 4.619440 4.296270 5.509139 5.565862 38 H 4.019693 2.911171 4.912671 5.076488 4.230153 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642454 1.083369 3.409815 41 H 3.841041 2.165656 8.912955 3.399102 1.084079 42 H 3.644302 4.777244 7.078263 4.330044 5.335750 43 H 7.566079 8.324841 2.218450 8.906864 9.576068 44 H 5.749564 4.879508 7.945234 6.311839 5.509619 45 H 9.243667 9.539406 2.743478 10.610959 10.878285 46 H 7.330813 6.597805 2.663345 8.588021 7.958776 47 H 11.244270 11.168497 4.655468 12.610659 12.545282 48 H 9.755240 8.808427 4.626447 10.985223 10.136973 21 22 23 24 25 21 C 0.000000 22 C 6.859665 0.000000 23 C 5.029982 8.838846 0.000000 24 C 7.794490 2.538645 9.791052 0.000000 25 C 2.086570 7.652996 5.590032 7.924438 0.000000 26 C 8.852586 3.030026 11.093487 1.402127 9.055809 27 C 7.935972 3.772587 9.744812 1.401826 7.709372 28 C 9.883935 4.412453 12.195318 2.423649 9.872855 29 C 9.069249 4.954924 10.977505 2.423791 8.649379 30 C 9.987066 5.218167 12.148549 2.801345 9.692422 31 C 11.210846 6.623672 13.417951 4.230402 10.765236 32 H 4.929369 4.213960 4.829995 5.685375 6.023665 33 H 3.208288 3.810972 6.127738 4.619720 3.868347 34 H 2.646651 4.575539 5.115129 6.014836 4.133100 35 H 6.382251 4.856897 5.738638 4.878548 6.504968 36 H 6.127448 5.779510 4.325419 6.384911 6.556330 37 H 6.989413 4.637622 5.936483 5.353116 7.577074 38 H 3.679611 5.651656 5.129469 5.596189 3.147045 39 H 4.684184 7.266569 3.374083 7.406550 4.284266 40 H 4.983953 8.500539 2.161516 9.970615 6.271253 41 H 5.760244 9.423691 2.143443 9.829099 5.527630 42 H 1.081255 6.924620 5.119693 8.182820 3.146343 43 H 7.595593 1.080581 9.809714 2.947931 8.457571 44 H 3.131922 8.474920 6.178986 8.491017 1.081304 45 H 9.020306 2.734646 11.339594 2.163448 9.450590 46 H 7.315544 4.032620 8.835648 2.144818 6.981882 47 H 10.746583 5.075064 13.187781 3.407519 10.795517 48 H 9.384144 5.896527 11.128780 3.407726 8.735251 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133308 8.072623 7.511677 8.386586 33 H 5.709744 4.911510 6.804934 6.148297 6.998940 34 H 7.048152 6.464117 8.264006 7.770505 8.588471 35 H 6.211560 4.667554 7.149915 5.852198 7.001077 36 H 7.676295 6.349161 8.732422 7.586839 8.698715 37 H 6.506712 5.546941 7.603090 6.796145 7.734621 38 H 6.924805 5.236857 7.774013 6.310348 7.511371 39 H 8.794850 7.002197 9.678304 8.076352 9.363720 40 H 11.139573 10.224103 12.374190 11.553791 12.569789 41 H 11.209330 9.477713 12.141187 10.556067 11.849054 42 H 9.172697 8.486609 10.285228 9.676516 10.519711 43 H 2.924133 4.318465 4.259326 5.319252 5.300015 44 H 9.621276 8.125424 10.326203 8.942979 10.019243 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314838 3.267285 0.000000 34 H 9.949052 2.606441 1.780764 0.000000 35 H 8.242575 3.058884 4.237512 4.730084 0.000000 36 H 9.976743 2.501386 4.709213 4.529979 1.776824 37 H 9.043406 2.479272 4.850789 4.872645 1.774744 38 H 8.676833 4.031684 2.579980 3.457965 3.467098 39 H 10.511519 4.295905 4.523060 4.587537 3.519199 40 H 13.926506 4.492672 6.144099 4.649952 6.461720 41 H 12.992844 5.783566 6.598873 6.127107 5.550948 42 H 11.790252 4.886883 3.595784 2.547122 6.814297 43 H 6.634984 5.148145 4.651366 5.356389 5.914030 44 H 10.994413 6.956061 4.761086 5.185180 7.101980 45 H 4.581163 6.839933 5.913877 7.067260 6.678362 46 H 4.599323 5.561078 4.423955 5.957771 3.807846 47 H 2.672071 8.952576 7.694204 9.104376 8.170292 48 H 2.674057 8.040053 6.640261 8.296587 6.069051 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972026 4.807056 0.000000 39 H 3.126645 4.676651 2.427350 0.000000 40 H 4.968840 6.162086 6.053187 4.949699 0.000000 41 H 4.497190 6.266456 4.782466 2.502807 4.297323 42 H 6.391034 7.161951 4.508364 5.347413 4.613606 43 H 6.816734 5.600446 6.645084 8.327418 9.339349 44 H 7.239611 8.323977 3.672050 4.670919 7.088271 45 H 7.989383 6.720065 7.451821 9.301084 11.178753 46 H 5.514469 4.932018 4.326699 5.982561 9.464894 47 H 9.719781 8.518044 8.804422 10.736533 13.278701 48 H 7.830882 7.208560 6.397920 8.050638 11.895023 41 42 43 44 45 41 H 0.000000 42 H 6.216492 0.000000 43 H 10.468841 7.588581 0.000000 44 H 5.794843 4.163030 9.281447 0.000000 45 H 11.648711 9.217474 2.264311 10.098747 0.000000 46 H 8.457020 7.930426 4.785617 7.373274 4.294283 47 H 13.193137 11.100757 4.711443 11.255798 2.455789 48 H 10.499112 10.081457 6.340753 8.908938 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757866 0.0627448 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984872310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3126 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 -0.000001272 -0.000000700 2 9 0.000000165 -0.000001193 -0.000000224 3 9 -0.000000099 0.000000352 -0.000000193 4 8 -0.000000010 0.000000663 0.000000410 5 7 -0.000000023 -0.000000267 0.000001350 6 7 -0.000000078 -0.000000092 -0.000000537 7 7 -0.000000268 0.000000010 0.000001740 8 7 -0.000000255 -0.000000822 0.000002471 9 7 -0.000000263 0.000001340 0.000000131 10 6 -0.000000192 0.000000041 -0.000000100 11 6 0.000000178 -0.000000396 -0.000000884 12 6 0.000000067 -0.000000773 0.000000615 13 6 -0.000000057 0.000000001 0.000000216 14 6 -0.000000019 0.000000585 -0.000001180 15 6 0.000000137 -0.000000341 -0.000000970 16 6 0.000000281 -0.000000338 -0.000000615 17 6 -0.000000035 0.000000752 0.000000207 18 6 0.000000360 -0.000000345 -0.000000508 19 6 -0.000000082 -0.000000446 -0.000000341 20 6 0.000000040 0.000000905 -0.000000024 21 6 -0.000000263 -0.000000831 0.000001502 22 6 0.000000070 -0.000001211 -0.000000933 23 6 -0.000000029 0.000000184 0.000000280 24 6 -0.000000025 -0.000000066 -0.000000516 25 6 -0.000000022 0.000000054 0.000002123 26 6 -0.000000038 -0.000000359 -0.000000604 27 6 -0.000000016 0.000000579 -0.000000115 28 6 0.000000060 0.000000002 -0.000000493 29 6 -0.000000217 0.000001041 -0.000000186 30 6 -0.000000185 0.000000629 -0.000000034 31 6 0.000000251 0.000001193 -0.000000242 32 1 0.000000178 -0.000000664 -0.000000925 33 1 0.000000049 -0.000000684 0.000000593 34 1 0.000000120 -0.000001078 0.000000374 35 1 0.000000016 0.000000876 -0.000001097 36 1 0.000000087 0.000000613 -0.000001311 37 1 0.000000193 0.000000255 -0.000001850 38 1 -0.000000213 0.000000641 0.000000729 39 1 -0.000000203 0.000001218 0.000000207 40 1 0.000000168 -0.000000862 -0.000000357 41 1 -0.000000177 0.000001391 0.000000155 42 1 0.000000073 -0.000001461 0.000001419 43 1 0.000000226 -0.000001627 -0.000000879 44 1 -0.000000376 0.000000506 0.000002666 45 1 0.000000218 -0.000000938 -0.000000749 46 1 -0.000000093 0.000000932 -0.000000208 47 1 0.000000111 -0.000000289 -0.000000487 48 1 -0.000000150 0.000001587 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000064 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= 2.77D-11 DEPred=-2.64D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-7.70035023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40886 0.59114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00281 D79 0.00222 -0.00000 -0.00000 0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 -0.00000 -0.00000 0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 -0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 -0.00000 0.00000 -0.00000 0.00213 D86 -3.13456 -0.00000 -0.00001 0.00000 -0.00000 -3.13456 D87 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D88 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D89 -3.03795 -0.00000 -0.00003 0.00001 -0.00002 -3.03797 D90 0.10442 -0.00000 -0.00003 0.00001 -0.00002 0.10439 D91 0.10929 -0.00000 -0.00003 0.00001 -0.00003 0.10926 D92 -3.03153 -0.00000 -0.00003 0.00001 -0.00003 -3.03156 D93 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 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-3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000040 0.000004 NO Predicted change in Energy=-3.624182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721243 2.571822 2 9 0 -3.563306 -1.081511 1.750256 3 9 0 -7.003145 -1.086615 -1.416464 4 8 0 -0.861109 0.263018 -1.266416 5 7 0 -2.108796 2.032588 0.713274 6 7 0 1.543382 -1.030780 0.240099 7 7 0 -1.804681 2.730438 -0.400522 8 7 0 -3.487978 3.731862 0.714507 9 7 0 8.626448 0.976596 -1.667287 10 6 0 -1.548772 -0.219157 -0.143081 11 6 0 -0.888388 -1.573939 0.260458 12 6 0 -1.411879 0.799742 1.011146 13 6 0 -3.027571 -0.455753 -0.472382 14 6 0 -0.801918 -2.522859 -0.936000 15 6 0 0.473209 -1.397040 0.874663 16 6 0 -3.961895 -0.872442 0.475505 17 6 0 -3.506023 -0.265227 -1.770079 18 6 0 2.642918 -0.977241 1.065332 19 6 0 -5.298926 -1.091092 0.190664 20 6 0 -4.839355 -0.472336 -2.107391 21 6 0 -3.115114 2.640399 1.360357 22 6 0 2.394473 -1.319058 2.371415 23 6 0 -5.715841 -0.882089 -1.115289 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661454 3.737622 -0.355472 26 6 0 5.118844 -0.609048 1.251259 27 6 0 3.995110 -0.122724 -0.828456 28 6 0 6.325095 -0.212469 0.699462 29 6 0 5.196989 0.275479 -1.390852 30 6 0 6.371539 0.234042 -0.628604 31 6 0 7.614827 0.643474 -1.202020 32 1 0 -1.536540 -2.017188 1.023376 33 1 0 -0.351222 1.024854 1.150460 34 1 0 -1.821703 0.405572 1.941217 35 1 0 -0.139621 -2.106759 -1.696434 36 1 0 -1.790436 -2.680086 -1.375171 37 1 0 -0.406716 -3.491403 -0.618874 38 1 0 -1.041925 1.220495 -1.327632 39 1 0 -2.795738 0.047133 -2.527375 40 1 0 -5.987951 -1.412741 0.962333 41 1 0 -5.199574 -0.321581 -3.118698 42 1 0 -3.531539 2.262172 2.283746 43 1 0 3.077078 -1.351385 3.208470 44 1 0 -2.680768 4.500106 -1.121934 45 1 0 5.103975 -0.961166 2.277608 46 1 0 3.079662 -0.093585 -1.408898 47 1 0 7.235630 -0.248680 1.288006 48 1 0 5.233724 0.620565 -2.418740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067101 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325542 8.705770 3.118505 4.790252 7 N 5.927950 4.716944 6.528863 2.779975 1.349082 8 N 7.147250 4.924125 6.333652 4.780939 2.188533 9 N 9.349039 12.825969 15.767178 9.522795 11.046612 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665046 2.951953 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915703 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244774 9.960813 4.387880 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947521 3.769020 6.059550 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131821 5.853409 23 C 7.483952 3.589502 1.337793 4.990243 4.984953 24 C 3.977823 7.620266 11.117792 5.178965 6.584047 25 C 7.067912 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546680 7.714042 27 C 4.969550 8.043548 11.056059 4.891162 6.654319 28 C 6.078417 9.981977 13.523433 7.465406 8.727599 29 C 6.287439 9.404825 12.275961 6.059388 7.803158 30 C 6.763993 10.300038 13.462801 7.260774 8.772199 31 C 8.189153 11.689403 14.721559 8.484714 10.007339 32 H 2.771179 2.347685 6.058263 3.301317 4.101746 33 H 3.279881 3.887673 7.436092 2.584892 2.072613 34 H 3.390620 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965120 6.944568 2.514220 5.178661 36 H 4.786863 3.932785 5.450980 3.088258 5.164518 37 H 3.825543 4.624329 7.066260 3.836856 5.931793 38 H 5.200370 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849637 3.386124 6.079308 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175777 6.676119 44 H 8.004249 6.338990 7.069734 4.613562 3.127905 45 H 4.436945 8.684143 12.658762 7.045634 7.964532 46 H 4.894649 7.421945 10.131592 3.959437 5.995358 47 H 6.780631 10.840862 14.517541 8.505532 9.636015 48 H 7.110597 9.882576 12.395966 6.213105 8.106535 6 7 8 9 10 6 N 0.000000 7 N 5.076089 0.000000 8 N 6.944235 2.253803 0.000000 9 N 7.605097 10.653126 12.650049 0.000000 10 C 3.219779 2.971848 4.484030 10.357998 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560743 2.423776 3.604928 10.391019 1.545683 13 C 4.661748 3.413567 4.376848 11.802355 1.533383 14 C 3.018268 5.374886 7.004329 10.083405 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289725 4.634795 12.902592 2.575382 17 C 5.488476 3.707325 4.706401 12.196292 2.545599 18 C 1.375811 5.973002 7.738644 6.862019 4.427778 19 C 6.842752 5.211846 5.178303 14.200118 3.864622 20 C 6.823628 4.730794 5.240668 13.550681 3.840644 21 C 6.036068 2.196824 1.321908 12.239246 3.590379 22 C 2.313000 6.458711 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440594 14.472755 4.330026 24 C 2.450739 6.681802 8.582101 5.392649 5.533338 25 C 6.385374 1.323068 1.352047 11.694479 4.115735 26 C 3.739550 7.862299 9.654480 4.830679 6.822999 27 C 2.824419 6.477749 8.557755 4.833367 5.586919 28 C 4.872929 8.715729 10.576123 3.508789 7.918820 29 C 4.208938 7.485383 9.581637 3.511292 6.878001 30 C 5.066115 8.551876 10.547453 2.591305 7.948110 31 C 6.461059 9.681165 11.682615 1.162248 9.264828 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940053 2.725272 4.166196 9.409600 2.157531 34 H 4.034936 3.299853 3.917332 11.068479 2.192961 35 H 2.782155 5.277337 7.149379 9.292572 2.821639 36 H 4.055076 5.497628 6.954241 11.043918 2.762719 37 H 3.255054 6.380697 7.965402 10.132138 3.498323 38 H 3.769592 1.929056 4.057151 9.677410 1.932008 39 H 5.258209 3.564523 4.956432 11.492170 2.703829 40 H 7.575519 6.043431 5.725227 15.040096 4.727884 41 H 7.566500 5.313059 5.835531 13.962476 4.710960 42 H 6.385518 3.225927 2.150441 12.848346 3.997230 43 H 3.356522 7.315578 8.669441 7.745193 5.823515 44 H 7.091493 2.102306 2.148093 11.856039 4.950860 45 H 4.102940 8.278276 9.914104 5.632489 7.118242 46 H 2.440837 5.731382 7.891564 5.654987 4.800049 47 H 5.840503 9.667135 11.452920 3.488472 8.900259 48 H 4.838904 7.619968 9.775760 3.493138 7.203194 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640715 1.396149 3.620051 4.910188 18 C 3.670694 4.427413 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820567 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183126 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543762 7.031998 5.322559 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685259 8.328176 6.595620 4.727016 27 C 5.209636 5.785379 7.039584 5.365044 4.114399 28 C 7.353955 7.809128 9.428933 7.668570 5.973146 29 C 6.571071 7.051353 8.307928 6.635094 5.499452 30 C 7.534306 7.974358 9.425682 7.691130 6.301630 31 C 8.908447 9.295372 10.723866 8.996557 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150161 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903504 6.380762 5.604762 43 H 4.946233 5.441168 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352385 6.867393 8.598833 6.902589 4.858214 46 H 4.552320 5.179632 6.189226 4.603441 3.702330 47 H 8.295289 8.715231 10.415140 8.644089 6.871675 48 H 7.033790 7.480659 8.555452 6.964812 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806563 4.478978 4.968642 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903838 7.786318 1.469629 9.254919 9.154905 25 C 4.861518 4.328649 7.237746 5.529105 5.053337 26 C 9.117621 9.145219 2.510049 10.482708 10.510231 27 C 8.097921 7.561346 2.478921 9.399757 8.933402 28 C 10.310572 10.136681 3.778513 11.668278 11.514813 29 C 9.417334 8.728035 3.758380 10.702006 10.089642 30 C 10.450992 9.955825 4.270742 11.773994 11.330046 31 C 11.795448 11.172364 5.699779 13.103942 12.536801 32 H 2.737326 3.840784 4.307101 3.963156 4.805919 33 H 4.134278 4.488499 3.602847 5.466096 5.744433 34 H 2.891722 4.130450 4.755228 4.170793 5.125248 35 H 4.566249 3.837880 4.079912 5.586693 4.992767 36 H 3.377545 2.988433 5.339510 4.157672 3.834868 37 H 4.549278 4.619436 4.296257 5.509135 5.565855 38 H 4.019691 2.911170 4.912676 5.076487 4.230152 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644276 4.777227 7.078294 4.330015 5.335729 43 H 7.566084 8.324836 2.218450 8.906871 9.576065 44 H 5.749554 4.879502 7.945256 6.311827 5.509611 45 H 9.243671 9.539401 2.743479 10.610964 10.878281 46 H 7.330834 6.597814 2.663345 8.588035 7.958780 47 H 11.244279 11.168494 4.655468 12.610666 12.545278 48 H 9.755262 8.808437 4.626447 10.985239 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794540 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590020 7.924485 0.000000 26 C 8.852620 3.030026 11.093489 1.402127 9.055836 27 C 7.936059 3.772588 9.744817 1.401826 7.709463 28 C 9.883987 4.412454 12.195321 2.423649 9.872900 29 C 9.069347 4.954926 10.977511 2.423791 8.649484 30 C 9.987147 5.218168 12.148553 2.801346 9.692504 31 C 11.210938 6.623674 13.417957 4.230403 10.765330 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619760 3.868348 34 H 2.646651 4.575540 5.115135 6.014866 4.133100 35 H 6.382244 4.856902 5.738621 4.878539 6.504967 36 H 6.127434 5.779513 4.325406 6.384901 6.556327 37 H 6.989405 4.637625 5.936477 5.353092 7.577072 38 H 3.679610 5.651646 5.129468 5.596205 3.147045 39 H 4.684175 7.266561 3.374083 7.406546 4.284262 40 H 4.983930 8.500548 2.161516 9.970625 6.271239 41 H 5.760229 9.423686 2.143443 9.829093 5.527621 42 H 1.081255 6.924631 5.119667 8.182871 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457566 44 H 3.131922 8.474917 6.178975 8.491063 1.081304 45 H 9.020313 2.734646 11.339595 2.163448 9.450588 46 H 7.315647 4.032621 8.835656 2.144818 6.981995 47 H 10.746623 5.075064 13.187783 3.407519 10.795550 48 H 9.384263 5.896529 11.128788 3.407726 8.735385 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511673 8.386584 33 H 5.709765 4.911582 6.804967 6.148372 6.998997 34 H 7.048170 6.464170 8.264034 7.770563 8.588517 35 H 6.211561 4.667524 7.149910 5.852166 7.001058 36 H 7.676294 6.349137 8.732416 7.586812 8.698697 37 H 6.506703 5.546890 7.603071 6.796091 7.734583 38 H 6.924809 5.236901 7.774026 6.310396 7.511403 39 H 8.794843 7.002199 9.678299 8.076355 9.363719 40 H 11.139582 10.224117 12.374201 11.553806 12.569803 41 H 11.209323 9.477709 12.141180 10.556062 11.849048 42 H 9.172735 8.486694 10.285282 9.676612 10.519793 43 H 2.924133 4.318468 4.259327 5.319255 5.300018 44 H 9.621302 8.125517 10.326249 8.943089 10.019328 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314899 3.267284 0.000000 34 H 9.949102 2.606438 1.780764 0.000000 35 H 8.242554 3.058884 4.237520 4.730085 0.000000 36 H 9.976723 2.501385 4.709217 4.529977 1.776824 37 H 9.043363 2.479274 4.850793 4.872645 1.774743 38 H 8.676870 4.031684 2.579977 3.457965 3.467100 39 H 10.511520 4.295909 4.523059 4.587541 3.519186 40 H 13.926522 4.492676 6.144100 4.649956 6.461707 41 H 12.992839 5.783570 6.598872 6.127112 5.550929 42 H 11.790344 4.886868 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651361 5.356388 5.914036 44 H 10.994512 6.956058 4.761086 5.185180 7.101982 45 H 4.581163 6.839936 5.913875 7.067260 6.678375 46 H 4.599323 5.561073 4.424046 5.957836 3.807799 47 H 2.672071 8.952576 7.694227 9.104395 8.170292 48 H 2.674057 8.040048 6.640351 8.296656 6.069008 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126648 4.676648 2.427349 0.000000 40 H 4.968825 6.162080 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508361 5.347401 4.613576 43 H 6.816737 5.600451 6.645071 8.327409 9.339359 44 H 7.239612 8.323978 3.672052 4.670916 7.088258 45 H 7.989392 6.720076 7.451811 9.301075 11.178761 46 H 5.514434 4.931950 4.326764 5.982568 9.464910 47 H 9.719779 8.518033 8.804428 10.736526 13.278711 48 H 7.830846 7.208492 6.397984 8.050645 11.895040 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794836 4.163030 9.281441 0.000000 45 H 11.648704 9.217486 2.264308 10.098743 0.000000 46 H 8.457017 7.930523 4.785620 7.373391 4.294283 47 H 13.193129 11.100802 4.711443 11.255831 2.455788 48 H 10.499109 10.081571 6.340757 8.909081 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757876 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978458997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1637 1443. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1475 491. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000001344 -0.000000930 2 9 0.000000148 -0.000001151 -0.000000402 3 9 -0.000000016 0.000000362 -0.000000119 4 8 -0.000000083 0.000000644 0.000000257 5 7 0.000000107 -0.000000589 0.000001139 6 7 0.000000037 -0.000000006 -0.000000566 7 7 -0.000000282 0.000000098 0.000001730 8 7 -0.000000126 -0.000000436 0.000002147 9 7 -0.000000140 0.000001422 0.000000069 10 6 0.000000020 0.000000002 -0.000000003 11 6 0.000000121 -0.000000201 -0.000000712 12 6 -0.000000032 -0.000000599 0.000000573 13 6 0.000000009 0.000000073 0.000000006 14 6 0.000000085 0.000000439 -0.000001255 15 6 0.000000131 -0.000000512 -0.000000768 16 6 0.000000088 -0.000000523 -0.000000041 17 6 -0.000000142 0.000000750 0.000000040 18 6 0.000000128 -0.000000455 -0.000000605 19 6 0.000000086 -0.000000411 -0.000000216 20 6 -0.000000099 0.000000861 0.000000086 21 6 -0.000000096 -0.000000949 0.000001686 22 6 0.000000231 -0.000001165 -0.000000854 23 6 -0.000000035 0.000000284 -0.000000155 24 6 0.000000038 -0.000000058 -0.000000482 25 6 -0.000000294 0.000000007 0.000002286 26 6 0.000000129 -0.000000400 -0.000000591 27 6 -0.000000025 0.000000688 -0.000000267 28 6 0.000000061 -0.000000025 -0.000000465 29 6 -0.000000089 0.000001055 -0.000000094 30 6 -0.000000051 0.000000698 -0.000000188 31 6 -0.000000186 0.000001036 -0.000000019 32 1 0.000000160 -0.000000635 -0.000000964 33 1 0.000000008 -0.000000660 0.000000626 34 1 0.000000078 -0.000001180 0.000000403 35 1 0.000000027 0.000000913 -0.000001099 36 1 0.000000060 0.000000637 -0.000001300 37 1 0.000000155 0.000000314 -0.000001821 38 1 -0.000000163 0.000000635 0.000000776 39 1 -0.000000150 0.000001203 0.000000247 40 1 0.000000124 -0.000000872 -0.000000353 41 1 -0.000000163 0.000001385 0.000000199 42 1 -0.000000024 -0.000001478 0.000001563 43 1 0.000000259 -0.000001575 -0.000000860 44 1 -0.000000325 0.000000422 0.000002681 45 1 0.000000187 -0.000000958 -0.000000773 46 1 -0.000000081 0.000000940 -0.000000179 47 1 0.000000074 -0.000000299 -0.000000518 48 1 -0.000000186 0.000001613 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002681 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000026 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= -3.77D-11 DEPred=-3.62D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.20838047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73078 0.26922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61616 0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 0.00000 -0.00000 2.61630 R44 2.05068 0.00000 -0.00000 0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 -0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 -0.00000 0.00000 2.27539 A6 1.95731 0.00000 -0.00000 0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 0.00000 1.90502 A11 1.93251 0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 -0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 -0.00000 0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 0.00000 -0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 0.00000 1.94465 A22 1.89446 0.00000 -0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 -0.00000 0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 0.00000 -0.00000 2.14864 A28 2.10488 0.00000 -0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 -0.00000 0.00000 2.02965 A30 1.92087 0.00000 -0.00000 0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 0.00000 1.98245 A37 2.11054 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 -0.00000 0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 -0.00000 0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 -0.00000 0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 -0.00000 0.00000 2.07495 A47 2.20799 -0.00000 -0.00000 0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 -0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 -0.00000 0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 -0.00000 0.00000 -0.00000 2.21109 A57 1.92252 0.00000 -0.00000 0.00000 -0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 0.00000 2.10813 A59 2.25253 0.00000 -0.00000 0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 -0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 0.00000 2.07334 A66 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 -0.00000 0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 -0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A70 2.10025 0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07355 -0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 -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 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.106128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721257 2.571820 2 9 0 -3.563303 -1.081506 1.750259 3 9 0 -7.003149 -1.086610 -1.416454 4 8 0 -0.861109 0.263009 -1.266422 5 7 0 -2.108787 2.032587 0.713266 6 7 0 1.543379 -1.030783 0.240099 7 7 0 -1.804673 2.730433 -0.400534 8 7 0 -3.487961 3.731868 0.714499 9 7 0 8.626440 0.976621 -1.667277 10 6 0 -1.548772 -0.219162 -0.143084 11 6 0 -0.888390 -1.573944 0.260457 12 6 0 -1.411874 0.799740 1.011140 13 6 0 -3.027572 -0.455755 -0.472382 14 6 0 -0.801922 -2.522867 -0.935999 15 6 0 0.473207 -1.397047 0.874662 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506026 -0.265231 -1.770078 18 6 0 2.642916 -0.977246 1.065332 19 6 0 -5.298927 -1.091087 0.190670 20 6 0 -4.839359 -0.472338 -2.107387 21 6 0 -3.115100 2.640406 1.360351 22 6 0 2.394472 -1.319069 2.371413 23 6 0 -5.715844 -0.882086 -1.115282 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661441 3.737621 -0.355484 26 6 0 5.118843 -0.609058 1.251257 27 6 0 3.995104 -0.122710 -0.828449 28 6 0 6.325093 -0.212473 0.699463 29 6 0 5.196982 0.275500 -1.390843 30 6 0 6.371533 0.234054 -0.628598 31 6 0 7.614820 0.643493 -1.202013 32 1 0 -1.536543 -2.017190 1.023377 33 1 0 -0.351216 1.024848 1.150452 34 1 0 -1.821698 0.405574 1.941212 35 1 0 -0.139624 -2.106769 -1.696433 36 1 0 -1.790440 -2.680092 -1.375170 37 1 0 -0.406722 -3.491411 -0.618870 38 1 0 -1.041923 1.220486 -1.327640 39 1 0 -2.795742 0.047125 -2.527376 40 1 0 -5.987951 -1.412732 0.962342 41 1 0 -5.199580 -0.321585 -3.118694 42 1 0 -3.531522 2.262184 2.283743 43 1 0 3.077077 -1.351399 3.208468 44 1 0 -2.680754 4.500103 -1.121948 45 1 0 5.103976 -0.961188 2.277602 46 1 0 3.079655 -0.093564 -1.408890 47 1 0 7.235629 -0.248691 1.288004 48 1 0 5.233715 0.620598 -2.418727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067108 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705770 3.118504 4.790244 7 N 5.927957 4.716944 6.528863 2.779974 1.349082 8 N 7.147256 4.924129 6.333659 4.780939 2.188533 9 N 9.349039 12.825961 15.767177 9.522789 11.046590 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665052 2.951954 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113238 6.383485 2.806027 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244770 9.960812 4.387881 5.635755 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947526 3.769024 6.059556 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131825 5.853409 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620260 11.117791 5.178963 6.584035 25 C 7.067919 5.335868 6.576419 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546681 7.714036 27 C 4.969549 8.043541 11.056058 4.891156 6.654297 28 C 6.078417 9.981972 13.523433 7.465406 8.727589 29 C 6.287438 9.404817 12.275960 6.059382 7.803134 30 C 6.763993 10.300031 13.462800 7.260770 8.772181 31 C 8.189153 11.689396 14.721558 8.484710 10.007318 32 H 2.771178 2.347684 6.058261 3.301317 4.101747 33 H 3.279888 3.887673 7.436092 2.584892 2.072613 34 H 3.390626 2.298055 6.352005 3.351413 2.058506 35 H 4.375477 4.965121 6.944573 2.514219 5.178661 36 H 4.786860 3.932788 5.450984 3.088255 5.164519 37 H 3.825537 4.624329 7.066262 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319356 3.862089 40 H 6.927120 2.570883 2.606847 5.836095 5.194245 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849642 3.386130 6.079315 4.871497 2.131499 43 H 2.447902 6.803960 11.093736 6.175781 6.676121 44 H 8.004256 6.338992 7.069737 4.613561 3.127905 45 H 4.436945 8.684141 12.658762 7.045637 7.964533 46 H 4.894649 7.421937 10.131591 3.959427 5.995331 47 H 6.780631 10.840857 14.517540 8.505533 9.636008 48 H 7.110597 9.882567 12.395965 6.213096 8.106505 6 7 8 9 10 6 N 0.000000 7 N 5.076082 0.000000 8 N 6.944226 2.253803 0.000000 9 N 7.605097 10.653103 12.650018 0.000000 10 C 3.219776 2.971847 4.484032 10.357992 0.000000 11 C 2.491774 4.450184 5.925839 10.037606 1.560251 12 C 3.560736 2.423776 3.604929 10.391003 1.545683 13 C 4.661746 3.413566 4.376852 11.802350 1.533383 14 C 3.018271 5.374885 7.004331 10.083412 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551788 16 C 5.512580 4.289725 4.634800 12.902586 2.575382 17 C 5.488476 3.707324 4.706405 12.196290 2.545599 18 C 1.375811 5.972997 7.738636 6.862019 4.427777 19 C 6.842750 5.211846 5.178309 14.200113 3.864622 20 C 6.823628 4.730794 5.240674 13.550680 3.840644 21 C 6.036060 2.196824 1.321908 12.239218 3.590380 22 C 2.313000 6.458714 7.928452 7.772942 4.804338 23 C 7.386168 5.372002 5.440600 14.472753 4.330026 24 C 2.450739 6.681792 8.582087 5.392648 5.533335 25 C 6.385366 1.323068 1.352047 11.694450 4.115735 26 C 3.739550 7.862295 9.654471 4.830679 6.822997 27 C 2.824420 6.477727 8.557728 4.833367 5.586912 28 C 4.872928 8.715720 10.576108 3.508789 7.918817 29 C 4.208938 7.485358 9.581606 3.511291 6.877993 30 C 5.066115 8.551858 10.547428 2.591305 7.948104 31 C 6.461059 9.681144 11.682586 1.162248 9.264822 32 H 3.327528 4.963803 6.079072 10.931091 2.143289 33 H 2.940043 2.725273 4.166195 9.409582 2.157530 34 H 4.034929 3.299853 3.917332 11.068463 2.192961 35 H 2.782158 5.277335 7.149380 9.292579 2.821640 36 H 4.055079 5.497626 6.954245 11.043924 2.762718 37 H 3.255060 6.380696 7.965404 10.132151 3.498323 38 H 3.769589 1.929055 4.057151 9.677399 1.932008 39 H 5.258210 3.564522 4.956436 11.492169 2.703829 40 H 7.575517 6.043431 5.725233 15.040091 4.727884 41 H 7.566501 5.313059 5.835537 13.962477 4.710960 42 H 6.385510 3.225927 2.150441 12.848318 3.997233 43 H 3.356522 7.315582 8.669442 7.745192 5.823517 44 H 7.091486 2.102305 2.148093 11.856008 4.950860 45 H 4.102939 8.278279 9.914104 5.632489 7.118243 46 H 2.440837 5.731352 7.891532 5.654987 4.800039 47 H 5.840503 9.667130 11.452909 3.488472 8.900257 48 H 4.838904 7.619936 9.775722 3.493138 7.203185 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640715 1.396149 3.620053 4.910188 18 C 3.670694 4.427407 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677363 6.162067 21 C 4.891702 2.531991 3.598998 6.106014 5.423363 22 C 3.911302 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543753 7.031995 5.322562 3.580381 25 C 5.633454 3.472783 4.210952 6.556563 6.140366 26 C 6.164376 6.685255 8.328175 6.595621 4.727016 27 C 5.209636 5.785362 7.039579 5.365052 4.114399 28 C 7.353955 7.809121 9.428931 7.668572 5.973146 29 C 6.571072 7.051335 8.307923 6.635103 5.499452 30 C 7.534306 7.974345 9.425679 7.691136 6.301630 31 C 8.908447 9.295357 10.723862 8.996563 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832217 4.230136 3.107018 35 H 2.161937 4.171015 3.544629 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078948 2.872485 3.903509 6.380766 5.604760 43 H 4.946233 5.441170 7.184537 5.796170 3.496981 44 H 6.482103 4.455649 5.010264 7.272324 6.979276 45 H 6.352385 6.867393 8.598834 6.902586 4.858213 46 H 4.552321 5.179611 6.189220 4.603453 3.702330 47 H 8.295289 8.715226 10.415139 8.644090 6.871675 48 H 7.033791 7.480637 8.555446 6.964823 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808524 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720227 4.288955 6.806555 4.478983 4.968647 22 C 6.648108 7.285492 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786317 1.469629 9.254916 9.154905 25 C 4.861520 4.328651 7.237740 5.529108 5.053340 26 C 9.117618 9.145219 2.510049 10.482706 10.510232 27 C 8.097916 7.561344 2.478921 9.399753 8.933402 28 C 10.310569 10.136681 3.778513 11.668276 11.514813 29 C 9.417328 8.728032 3.758380 10.702002 10.089641 30 C 10.450987 9.955824 4.270742 11.773990 11.330045 31 C 11.795443 11.172363 5.699779 13.103938 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602840 5.466096 5.744433 34 H 2.891721 4.130449 4.755222 4.170792 5.125248 35 H 4.566252 3.837883 4.079913 5.586696 4.992771 36 H 3.377549 2.988434 5.339511 4.157676 3.834870 37 H 4.549279 4.619437 4.296260 5.509136 5.565856 38 H 4.019691 2.911170 4.912675 5.076486 4.230152 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644283 4.777232 7.078285 4.330023 5.335735 43 H 7.566083 8.324838 2.218450 8.906869 9.576066 44 H 5.749556 4.879504 7.945250 6.311830 5.509613 45 H 9.243670 9.539402 2.743478 10.610963 10.878282 46 H 7.330827 6.597811 2.663345 8.588031 7.958779 47 H 11.244276 11.168495 4.655468 12.610664 12.545279 48 H 9.755255 8.808434 4.626447 10.985234 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029968 8.838847 0.000000 24 C 7.794526 2.538645 9.791053 0.000000 25 C 2.086570 7.652996 5.590023 7.924473 0.000000 26 C 8.852611 3.030026 11.093488 1.402127 9.055829 27 C 7.936035 3.772588 9.744815 1.401826 7.709438 28 C 9.883973 4.412454 12.195320 2.423649 9.872889 29 C 9.069319 4.954925 10.977509 2.423791 8.649454 30 C 9.987125 5.218168 12.148552 2.801346 9.692481 31 C 11.210912 6.623674 13.417955 4.230403 10.765304 32 H 4.929361 4.213960 4.829998 5.685374 6.023662 33 H 3.208292 3.810971 6.127738 4.619749 3.868348 34 H 2.646651 4.575540 5.115134 6.014857 4.133100 35 H 6.382246 4.856901 5.738625 4.878541 6.504967 36 H 6.127438 5.779512 4.325409 6.384904 6.556328 37 H 6.989407 4.637624 5.936478 5.353098 7.577072 38 H 3.679610 5.651650 5.129468 5.596201 3.147045 39 H 4.684178 7.266563 3.374083 7.406547 4.284264 40 H 4.983936 8.500546 2.161516 9.970622 6.271242 41 H 5.760233 9.423687 2.143443 9.829094 5.527624 42 H 1.081255 6.924628 5.119674 8.182857 3.146343 43 H 7.595597 1.080581 9.809716 2.947931 8.457569 44 H 3.131922 8.474919 6.178978 8.491051 1.081304 45 H 9.020312 2.734646 11.339595 2.163448 9.450590 46 H 7.315618 4.032621 8.835653 2.144818 6.981964 47 H 10.746613 5.075064 13.187782 3.407519 10.795541 48 H 9.384230 5.896529 11.128785 3.407726 8.735347 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709760 4.911561 6.804958 6.148350 6.998981 34 H 7.048165 6.464155 8.264026 7.770546 8.588503 35 H 6.211561 4.667533 7.149911 5.852175 7.001064 36 H 7.676294 6.349144 8.732417 7.586820 8.698702 37 H 6.506705 5.546904 7.603076 6.796106 7.734593 38 H 6.924809 5.236889 7.774023 6.310383 7.511394 39 H 8.794845 7.002198 9.678300 8.076354 9.363719 40 H 11.139580 10.224113 12.374198 11.553802 12.569799 41 H 11.209324 9.477709 12.141182 10.556063 11.849049 42 H 9.172724 8.486670 10.285268 9.676585 10.519770 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621296 8.125492 10.326237 8.943059 10.019305 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314881 3.267285 0.000000 34 H 9.949088 2.606439 1.780764 0.000000 35 H 8.242560 3.058884 4.237517 4.730085 0.000000 36 H 9.976729 2.501385 4.709216 4.529978 1.776824 37 H 9.043375 2.479274 4.850792 4.872645 1.774743 38 H 8.676860 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295908 4.523060 4.587541 3.519189 40 H 13.926517 4.492675 6.144100 4.649956 6.461711 41 H 12.992840 5.783568 6.598872 6.127111 5.550934 42 H 11.790318 4.886871 3.595789 2.547121 6.814289 43 H 6.634987 5.148145 4.651363 5.356388 5.914035 44 H 10.994485 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913876 7.067260 6.678371 46 H 4.599323 5.561074 4.424020 5.957817 3.807812 47 H 2.672071 8.952576 7.694221 9.104390 8.170292 48 H 2.674057 8.040050 6.640325 8.296636 6.069020 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972033 4.807058 0.000000 39 H 3.126647 4.676649 2.427349 0.000000 40 H 4.968829 6.162082 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391017 7.161941 4.508362 5.347404 4.613583 43 H 6.816736 5.600449 6.645076 8.327412 9.339357 44 H 7.239611 8.323977 3.672052 4.670917 7.088260 45 H 7.989389 6.720072 7.451815 9.301078 11.178759 46 H 5.514444 4.931969 4.326746 5.982565 9.464905 47 H 9.719780 8.518035 8.804427 10.736527 13.278709 48 H 7.830857 7.208511 6.397966 8.050643 11.895035 41 42 43 44 45 41 H 0.000000 42 H 6.216478 0.000000 43 H 10.468837 7.588589 0.000000 44 H 5.794838 4.163030 9.281444 0.000000 45 H 11.648706 9.217483 2.264309 10.098745 0.000000 46 H 8.457018 7.930495 4.785620 7.373359 4.294283 47 H 13.193131 11.100790 4.711443 11.255823 2.455789 48 H 10.499109 10.081539 6.340756 8.909041 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980483790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1451 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2404 723. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000001365 -0.000000905 2 9 0.000000155 -0.000001162 -0.000000339 3 9 -0.000000049 0.000000356 -0.000000142 4 8 -0.000000078 0.000000627 0.000000269 5 7 -0.000000083 -0.000000461 0.000001275 6 7 0.000000029 -0.000000074 -0.000000608 7 7 -0.000000171 0.000000072 0.000001656 8 7 -0.000000182 -0.000000661 0.000002272 9 7 -0.000000143 0.000001388 0.000000065 10 6 -0.000000041 -0.000000014 -0.000000005 11 6 0.000000100 -0.000000218 -0.000000755 12 6 0.000000009 -0.000000650 0.000000577 13 6 -0.000000030 0.000000060 0.000000023 14 6 0.000000067 0.000000467 -0.000001248 15 6 0.000000124 -0.000000436 -0.000000769 16 6 0.000000124 -0.000000474 -0.000000225 17 6 -0.000000075 0.000000753 0.000000135 18 6 0.000000161 -0.000000433 -0.000000588 19 6 0.000000054 -0.000000421 -0.000000248 20 6 -0.000000085 0.000000870 0.000000056 21 6 -0.000000099 -0.000000919 0.000001676 22 6 0.000000172 -0.000001156 -0.000000812 23 6 -0.000000007 0.000000257 -0.000000023 24 6 0.000000044 -0.000000052 -0.000000501 25 6 -0.000000227 0.000000072 0.000002254 26 6 0.000000149 -0.000000375 -0.000000578 27 6 -0.000000008 0.000000682 -0.000000288 28 6 0.000000065 0.000000028 -0.000000575 29 6 0.000000006 0.000001038 -0.000000051 30 6 -0.000000004 0.000000703 -0.000000206 31 6 -0.000000298 0.000001026 0.000000035 32 1 0.000000176 -0.000000648 -0.000000956 33 1 0.000000011 -0.000000653 0.000000623 34 1 0.000000089 -0.000001152 0.000000383 35 1 0.000000020 0.000000905 -0.000001091 36 1 0.000000072 0.000000635 -0.000001298 37 1 0.000000163 0.000000304 -0.000001826 38 1 -0.000000163 0.000000660 0.000000763 39 1 -0.000000164 0.000001212 0.000000236 40 1 0.000000140 -0.000000874 -0.000000362 41 1 -0.000000173 0.000001391 0.000000179 42 1 0.000000008 -0.000001449 0.000001474 43 1 0.000000263 -0.000001574 -0.000000860 44 1 -0.000000330 0.000000450 0.000002654 45 1 0.000000178 -0.000000944 -0.000000754 46 1 -0.000000093 0.000000925 -0.000000186 47 1 0.000000051 -0.000000294 -0.000000506 48 1 -0.000000197 0.000001580 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000727 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 0.000000025 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= -2.73D-12 DEPred=-4.11D-12 R= 6.64D-01 Trust test= 6.64D-01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.20665338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 -0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 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0.00000 -3.03947 D47 1.14298 -0.00000 0.00000 0.00000 0.00000 1.14298 D48 -3.08548 -0.00000 0.00000 0.00000 0.00000 -3.08548 D49 0.06267 -0.00000 0.00000 0.00000 0.00000 0.06268 D50 1.13784 -0.00000 0.00000 0.00000 0.00000 1.13784 D51 -1.99719 -0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.97456 0.00000 0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 0.00000 0.00000 0.00000 0.00000 2.17360 D54 1.12464 0.00000 0.00000 -0.00000 -0.00000 1.12464 D55 -0.97655 0.00000 0.00000 -0.00000 -0.00000 -0.97655 D56 -3.06771 0.00000 0.00000 -0.00000 -0.00000 -3.06771 D57 -1.06628 0.00000 0.00000 -0.00000 -0.00000 -1.06629 D58 3.11571 0.00000 0.00000 -0.00000 -0.00000 3.11570 D59 1.02455 0.00000 0.00000 -0.00000 -0.00000 1.02455 D60 -3.11777 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D61 1.06422 -0.00000 0.00000 -0.00000 -0.00000 1.06422 D62 -1.02693 -0.00000 0.00000 -0.00000 -0.00000 -1.02694 D63 1.93052 -0.00000 0.00000 -0.00002 -0.00002 1.93050 D64 -1.23582 -0.00000 0.00000 -0.00002 -0.00002 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3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000038 0.000004 NO Predicted change in Energy=-8.629721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721216 2.571827 2 9 0 -3.563310 -1.081521 1.750248 3 9 0 -7.003135 -1.086627 -1.416487 4 8 0 -0.861107 0.263040 -1.266402 5 7 0 -2.108814 2.032589 0.713293 6 7 0 1.543386 -1.030774 0.240098 7 7 0 -1.804698 2.730450 -0.400496 8 7 0 -3.488015 3.731847 0.714526 9 7 0 8.626463 0.976546 -1.667307 10 6 0 -1.548773 -0.219147 -0.143074 11 6 0 -0.888384 -1.573927 0.260458 12 6 0 -1.411890 0.799746 1.011160 13 6 0 -3.027569 -0.455748 -0.472383 14 6 0 -0.801911 -2.522842 -0.936004 15 6 0 0.473212 -1.397027 0.874664 16 6 0 -3.961895 -0.872447 0.475497 17 6 0 -3.506016 -0.265216 -1.770081 18 6 0 2.642922 -0.977230 1.065332 19 6 0 -5.298923 -1.091104 0.190648 20 6 0 -4.839346 -0.472331 -2.107400 21 6 0 -3.115145 2.640384 1.360372 22 6 0 2.394475 -1.319036 2.371417 23 6 0 -5.715833 -0.882095 -1.115305 24 6 0 3.936053 -0.568144 0.499407 25 6 0 -2.661481 3.737624 -0.355446 26 6 0 5.118846 -0.609021 1.251264 27 6 0 3.995123 -0.122762 -0.828471 28 6 0 6.325099 -0.212455 0.699463 29 6 0 5.197004 0.275428 -1.390872 30 6 0 6.371550 0.234016 -0.628616 31 6 0 7.614840 0.643435 -1.202037 32 1 0 -1.536534 -2.017182 1.023375 33 1 0 -0.351235 1.024864 1.150478 34 1 0 -1.821714 0.405569 1.941228 35 1 0 -0.139617 -2.106735 -1.696437 36 1 0 -1.790428 -2.680072 -1.375174 37 1 0 -0.406702 -3.491385 -0.618883 38 1 0 -1.041929 1.220516 -1.327614 39 1 0 -2.795730 0.047152 -2.527372 40 1 0 -5.987949 -1.412761 0.962313 41 1 0 -5.199561 -0.321572 -3.118708 42 1 0 -3.531573 2.262146 2.283755 43 1 0 3.077079 -1.351361 3.208473 44 1 0 -2.680797 4.500114 -1.121902 45 1 0 5.103972 -0.961107 2.277624 46 1 0 3.079679 -0.093642 -1.408920 47 1 0 7.235630 -0.248646 1.288014 48 1 0 5.233744 0.620484 -2.418770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608789 4.267309 6.290361 0.000000 5 N 5.067088 3.590058 6.182221 2.933815 0.000000 6 N 2.560281 5.325550 8.705769 3.118507 4.790268 7 N 5.927935 4.716942 6.528864 2.779977 1.349082 8 N 7.147237 4.924115 6.333638 4.780936 2.188533 9 N 9.349040 12.825985 15.767178 9.522803 11.046658 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665033 2.951953 6.380744 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915710 4.113233 6.383475 2.806030 5.017981 15 C 1.748712 4.142427 7.825694 3.019999 4.295947 16 C 5.219832 1.351878 3.588121 3.733421 3.453939 17 C 6.246780 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244783 9.960814 4.387878 5.635773 19 C 6.524280 2.333409 2.342486 4.863221 4.495266 20 C 7.390010 4.108629 2.353020 4.132122 4.656903 21 C 5.947509 3.769010 6.059540 4.199095 1.341949 22 C 1.711967 5.994787 10.134955 5.131813 5.853408 23 C 7.483953 3.589501 1.337793 4.990244 4.984952 24 C 3.977823 7.620276 11.117793 5.178966 6.584070 25 C 7.067898 5.335860 6.576410 4.017951 2.086813 26 C 4.704571 8.709310 12.421249 6.546676 7.714051 27 C 4.969550 8.043564 11.056060 4.891175 6.654368 28 C 6.078418 9.981987 13.523433 7.465405 8.727617 29 C 6.287439 9.404842 12.275962 6.059402 7.803211 30 C 6.763994 10.300052 13.462802 7.260780 8.772237 31 C 8.189154 11.689418 14.721559 8.484722 10.007381 32 H 2.771181 2.347685 6.058265 3.301317 4.101744 33 H 3.279865 3.887674 7.436093 2.584889 2.072613 34 H 3.390609 2.298058 6.352009 3.351413 2.058505 35 H 4.375487 4.965115 6.944556 2.514221 5.178662 36 H 4.786868 3.932777 5.450971 3.088265 5.164518 37 H 3.825554 4.624327 7.066255 3.836857 5.931793 38 H 5.200359 4.596735 6.392713 0.976322 2.441927 39 H 6.453546 4.490114 4.496863 2.319358 3.862088 40 H 6.927125 2.570883 2.606848 5.836095 5.194242 41 H 8.345637 5.192454 2.595331 4.753419 5.457016 42 H 5.849627 3.386111 6.079293 4.871492 2.131499 43 H 2.447901 6.803970 11.093740 6.175768 6.676116 44 H 8.004235 6.338985 7.069728 4.613562 3.127904 45 H 4.436945 8.684147 12.658762 7.045625 7.964523 46 H 4.894650 7.421964 10.131594 3.959460 5.995424 47 H 6.780631 10.840869 14.517540 8.505528 9.636025 48 H 7.110598 9.882596 12.395967 6.213125 8.106603 6 7 8 9 10 6 N 0.000000 7 N 5.076104 0.000000 8 N 6.944253 2.253803 0.000000 9 N 7.605097 10.653173 12.650114 0.000000 10 C 3.219784 2.971848 4.484026 10.358011 0.000000 11 C 2.491774 4.450186 5.925834 10.037604 1.560251 12 C 3.560758 2.423776 3.604928 10.391052 1.545683 13 C 4.661751 3.413567 4.376838 11.802363 1.533382 14 C 3.018262 5.374889 7.004324 10.083390 2.548245 15 C 1.296953 4.883745 6.482462 8.864026 2.551787 16 C 5.512586 4.289724 4.634784 12.902602 2.575381 17 C 5.488475 3.707326 4.706390 12.196293 2.545599 18 C 1.375811 5.973012 7.738661 6.862019 4.427781 19 C 6.842754 5.211846 5.178290 14.200125 3.864622 20 C 6.823627 4.730795 5.240656 13.550680 3.840644 21 C 6.036086 2.196824 1.321908 12.239303 3.590374 22 C 2.313000 6.458707 7.928456 7.772944 4.804335 23 C 7.386169 5.372003 5.440580 14.472757 4.330026 24 C 2.450739 6.681824 8.582132 5.392649 5.533345 25 C 6.385390 1.323068 1.352047 11.694538 4.115733 26 C 3.739551 7.862305 9.654496 4.830679 6.823000 27 C 2.824418 6.477801 8.557816 4.833366 5.586935 28 C 4.872929 8.715744 10.576151 3.508789 7.918824 29 C 4.208937 7.485440 9.581707 3.511291 6.878017 30 C 5.066115 8.551915 10.547506 2.591305 7.948121 31 C 6.461059 9.681208 11.682675 1.162248 9.264840 32 H 3.327527 4.963802 6.079063 10.931088 2.143289 33 H 2.940072 2.725270 4.166198 9.409638 2.157530 34 H 4.034950 3.299853 3.917331 11.068510 2.192962 35 H 2.782151 5.277340 7.149374 9.292558 2.821639 36 H 4.055072 5.497632 6.954233 11.043904 2.762720 37 H 3.255043 6.380699 7.965398 10.132111 3.498323 38 H 3.769600 1.929058 4.057149 9.677433 1.932008 39 H 5.258208 3.564525 4.956424 11.492170 2.703829 40 H 7.575522 6.043430 5.725213 15.040104 4.727884 41 H 7.566497 5.313061 5.835519 13.962471 4.710959 42 H 6.385536 3.225927 2.150441 12.848404 3.997225 43 H 3.356522 7.315571 8.669443 7.745195 5.823512 44 H 7.091509 2.102306 2.148093 11.856101 4.950859 45 H 4.102943 8.278263 9.914099 5.632488 7.118238 46 H 2.440834 5.731453 7.891641 5.654987 4.800071 47 H 5.840504 9.667141 11.452938 3.488472 8.900260 48 H 4.838902 7.620043 9.775849 3.493138 7.203216 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529523 3.899117 3.072683 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834272 4.483826 17 C 3.561996 3.640716 1.396149 3.620048 4.910186 18 C 3.670694 4.427424 5.898389 4.273305 2.218158 19 C 4.437437 4.399725 2.449967 4.852045 5.820568 20 C 4.736071 4.805315 2.440510 4.677355 6.162065 21 C 4.891697 2.531991 3.598985 6.106006 5.423367 22 C 3.911302 4.563765 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183709 6.521458 24 C 4.933953 5.543781 7.032002 5.322551 3.580381 25 C 5.633453 3.472783 4.210945 6.556561 6.140368 26 C 6.164378 6.685266 8.328177 6.595621 4.727017 27 C 5.209634 5.785417 7.039594 5.365024 4.114398 28 C 7.353956 7.809142 9.428935 7.668566 5.973147 29 C 6.571070 7.051393 8.307939 6.635074 5.499451 30 C 7.534305 7.974387 9.425689 7.691118 6.301629 31 C 8.908446 9.295403 10.723874 8.996543 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573196 34 H 2.759438 1.090117 2.832220 4.230136 3.107023 35 H 2.161937 4.171018 3.544620 1.090888 2.736751 36 H 2.170837 4.236392 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771432 3.741285 39 H 3.746715 3.873322 2.128294 3.621138 4.934115 40 H 5.150160 5.083099 3.426089 5.633017 6.461775 41 H 5.619022 5.714860 3.426162 5.380438 7.020255 42 H 5.078940 2.872484 3.903493 6.380753 5.604765 43 H 4.946233 5.441166 7.184536 5.796173 3.496981 44 H 6.482102 4.455649 5.010259 7.272324 6.979278 45 H 6.352388 6.867386 8.598831 6.902599 4.858216 46 H 4.552317 5.179683 6.189240 4.603412 3.702328 47 H 8.295290 8.715238 10.415140 8.644090 6.871676 48 H 7.033787 7.480709 8.555466 6.964785 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631931 6.808522 0.000000 19 C 1.384411 2.782277 7.990679 0.000000 20 C 2.757058 1.390845 8.142818 2.423865 0.000000 21 C 3.720212 4.288942 6.806579 4.478967 4.968632 22 C 6.648113 7.285488 1.372740 7.999755 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903845 7.786317 1.469629 9.254924 9.154903 25 C 4.861512 4.328644 7.237759 5.529099 5.053332 26 C 9.117624 9.145216 2.510049 10.482711 10.510228 27 C 8.097932 7.561350 2.478921 9.399765 8.933403 28 C 10.310577 10.136679 3.778514 11.668282 11.514810 29 C 9.417345 8.728039 3.758380 10.702014 10.089642 30 C 10.451000 9.955826 4.270742 11.774000 11.330045 31 C 11.795457 11.172366 5.699779 13.103949 12.536800 32 H 2.737328 3.840786 4.307101 3.963158 4.805922 33 H 4.134279 4.488498 3.602861 5.466097 5.744432 34 H 2.891724 4.130452 4.755239 4.170796 5.125251 35 H 4.566242 3.837871 4.079911 5.586684 4.992756 36 H 3.377537 2.988432 5.339507 4.157662 3.834863 37 H 4.549275 4.619434 4.296250 5.509130 5.565852 38 H 4.019690 2.911168 4.912678 5.076486 4.230150 39 H 3.350049 1.084237 6.598168 3.866425 2.150025 40 H 2.152632 3.865596 8.642468 1.083369 3.409815 41 H 3.841040 2.165656 8.912947 3.399102 1.084079 42 H 3.644262 4.777216 7.078312 4.330000 5.335717 43 H 7.566088 8.324834 2.218450 8.906875 9.576064 44 H 5.749549 4.879498 7.945268 6.311822 5.509605 45 H 9.243672 9.539396 2.743479 10.610966 10.878277 46 H 7.330848 6.597821 2.663345 8.588045 7.958783 47 H 11.244282 11.168490 4.655468 12.610669 12.545275 48 H 9.755276 8.808443 4.626447 10.985248 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859675 0.000000 23 C 5.029952 8.838849 0.000000 24 C 7.794569 2.538646 9.791056 0.000000 25 C 2.086570 7.652993 5.590014 7.924511 0.000000 26 C 8.852635 3.030026 11.093489 1.402127 9.055846 27 C 7.936115 3.772589 9.744821 1.401826 7.709521 28 C 9.884013 4.412454 12.195321 2.423649 9.872922 29 C 9.069409 4.954927 10.977514 2.423792 8.649550 30 C 9.987195 5.218169 12.148555 2.801346 9.692551 31 C 11.210991 6.623675 13.417959 4.230403 10.765385 32 H 4.929352 4.213961 4.830001 5.685373 6.023658 33 H 3.208296 3.810969 6.127739 4.619784 3.868348 34 H 2.646650 4.575541 5.115138 6.014885 4.133099 35 H 6.382240 4.856905 5.738610 4.878533 6.504967 36 H 6.127426 5.779514 4.325397 6.384895 6.556326 37 H 6.989400 4.637628 5.936472 5.353077 7.577071 38 H 3.679608 5.651640 5.129467 5.596215 3.147046 39 H 4.684168 7.266556 3.374083 7.406544 4.284259 40 H 4.983919 8.500553 2.161516 9.970631 6.271232 41 H 5.760220 9.423683 2.143443 9.829090 5.527616 42 H 1.081255 6.924637 5.119653 8.182902 3.146343 43 H 7.595601 1.080581 9.809718 2.947932 8.457563 44 H 3.131922 8.474915 6.178969 8.491089 1.081304 45 H 9.020310 2.734645 11.339594 2.163449 9.450577 46 H 7.315717 4.032623 8.835660 2.144818 6.982072 47 H 10.746640 5.075064 13.187782 3.407519 10.795561 48 H 9.384341 5.896531 11.128792 3.407726 8.735471 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511670 8.386582 33 H 5.709774 4.911630 6.804984 6.148420 6.999031 34 H 7.048178 6.464206 8.264048 7.770600 8.588544 35 H 6.211564 4.667504 7.149908 5.852145 7.001047 36 H 7.676295 6.349120 8.732413 7.586794 8.698686 37 H 6.506701 5.546856 7.603063 6.796056 7.734560 38 H 6.924808 5.236930 7.774031 6.310427 7.511421 39 H 8.794838 7.002201 9.678295 8.076357 9.363718 40 H 11.139587 10.224126 12.374207 11.553816 12.569811 41 H 11.209318 9.477706 12.141175 10.556060 11.849044 42 H 9.172753 8.486748 10.285311 9.676673 10.519841 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621311 8.125577 10.326270 8.943158 10.019377 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407083 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314936 3.267283 0.000000 34 H 9.949132 2.606435 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730087 0.000000 36 H 9.976710 2.501384 4.709219 4.529976 1.776824 37 H 9.043337 2.479275 4.850796 4.872646 1.774743 38 H 8.676891 4.031684 2.579976 3.457966 3.467102 39 H 10.511519 4.295912 4.523059 4.587544 3.519179 40 H 13.926530 4.492677 6.144101 4.649959 6.461698 41 H 12.992834 5.783572 6.598871 6.127115 5.550918 42 H 11.790398 4.886858 3.595794 2.547120 6.814280 43 H 6.634990 5.148146 4.651357 5.356387 5.914040 44 H 10.994569 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839939 5.913867 7.067255 6.678387 46 H 4.599323 5.561069 4.424109 5.957881 3.807765 47 H 2.672071 8.952576 7.694235 9.104403 8.170295 48 H 2.674057 8.040045 6.640410 8.296701 6.068979 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972040 4.807060 0.000000 39 H 3.126651 4.676648 2.427348 0.000000 40 H 4.968813 6.162076 6.053184 4.949699 0.000000 41 H 4.497179 6.266445 4.782463 2.502806 4.297324 42 H 6.390999 7.161930 4.508359 5.347392 4.613560 43 H 6.816738 5.600454 6.645064 8.327404 9.339365 44 H 7.239612 8.323978 3.672053 4.670913 7.088252 45 H 7.989401 6.720089 7.451800 9.301068 11.178764 46 H 5.514408 4.931903 4.326808 5.982573 9.464920 47 H 9.719780 8.518031 8.804427 10.736520 13.278716 48 H 7.830822 7.208446 6.398026 8.050650 11.895050 41 42 43 44 45 41 H 0.000000 42 H 6.216461 0.000000 43 H 10.468833 7.588598 0.000000 44 H 5.794831 4.163030 9.281436 0.000000 45 H 11.648700 9.217486 2.264305 10.098730 0.000000 46 H 8.457017 7.930589 4.785623 7.373470 4.294284 47 H 13.193123 11.100822 4.711443 11.255841 2.455788 48 H 10.499107 10.081646 6.340760 8.909173 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757880 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6974989205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2504 993. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000001394 -0.000001036 2 9 0.000000157 -0.000001146 -0.000000369 3 9 0.000000012 0.000000364 -0.000000086 4 8 -0.000000153 0.000000611 0.000000155 5 7 -0.000000179 -0.000000638 0.000001289 6 7 0.000000179 -0.000000007 -0.000000634 7 7 -0.000000076 0.000000162 0.000001598 8 7 -0.000000099 -0.000000483 0.000002274 9 7 -0.000000106 0.000001419 0.000000042 10 6 0.000000103 -0.000000066 0.000000094 11 6 0.000000040 -0.000000088 -0.000000684 12 6 -0.000000013 -0.000000570 0.000000544 13 6 0.000000002 0.000000118 -0.000000164 14 6 0.000000143 0.000000373 -0.000001335 15 6 0.000000138 -0.000000537 -0.000000596 16 6 -0.000000062 -0.000000571 0.000000001 17 6 -0.000000099 0.000000751 0.000000106 18 6 -0.000000045 -0.000000472 -0.000000739 19 6 0.000000171 -0.000000392 -0.000000163 20 6 -0.000000187 0.000000832 0.000000144 21 6 0.000000031 -0.000000996 0.000001741 22 6 0.000000300 -0.000001149 -0.000000731 23 6 -0.000000012 0.000000317 -0.000000277 24 6 0.000000111 -0.000000045 -0.000000472 25 6 -0.000000420 0.000000015 0.000002237 26 6 0.000000146 -0.000000427 -0.000000564 27 6 -0.000000088 0.000000714 -0.000000307 28 6 0.000000032 -0.000000068 -0.000000322 29 6 -0.000000110 0.000001045 -0.000000095 30 6 0.000000006 0.000000739 -0.000000296 31 6 -0.000000212 0.000001050 0.000000013 32 1 0.000000176 -0.000000644 -0.000000969 33 1 -0.000000018 -0.000000632 0.000000655 34 1 0.000000075 -0.000001214 0.000000369 35 1 0.000000012 0.000000919 -0.000001071 36 1 0.000000063 0.000000650 -0.000001287 37 1 0.000000140 0.000000332 -0.000001802 38 1 -0.000000114 0.000000660 0.000000803 39 1 -0.000000129 0.000001195 0.000000262 40 1 0.000000115 -0.000000878 -0.000000371 41 1 -0.000000172 0.000001387 0.000000189 42 1 -0.000000018 -0.000001423 0.000001480 43 1 0.000000283 -0.000001546 -0.000000855 44 1 -0.000000299 0.000000433 0.000002630 45 1 0.000000169 -0.000000959 -0.000000790 46 1 -0.000000067 0.000000933 -0.000000163 47 1 0.000000092 -0.000000292 -0.000000518 48 1 -0.000000195 0.000001621 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 RMS 0.000000730 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 0.000000035 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= 9.09D-13 DEPred=-8.63D-12 R=-1.05D-01 Trust test=-1.05D-01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.66573247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13260 -0.00000 0.00000 -0.00001 -0.00001 3.13259 D5 -2.79617 0.00000 0.00000 0.00001 0.00001 -2.79617 D6 -0.71619 0.00000 0.00000 0.00001 0.00001 -0.71618 D7 1.40694 0.00000 0.00000 0.00001 0.00001 1.40695 D8 3.10187 -0.00000 0.00000 0.00001 0.00001 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 1.08933 0.00000 0.00000 0.00001 0.00001 1.08934 D12 -3.13123 0.00000 0.00000 0.00001 0.00001 -3.13122 D13 2.09610 0.00000 0.00000 0.00003 0.00003 2.09612 D14 -2.10353 0.00000 0.00000 0.00003 0.00003 -2.10350 D15 -0.04091 0.00000 0.00000 0.00003 0.00003 -0.04088 D16 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00701 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10159 -0.00000 0.00000 -0.00001 -0.00001 -3.10160 D19 0.04682 -0.00000 0.00000 -0.00001 -0.00001 0.04681 D20 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 -0.00000 0.00000 -0.00000 -0.00000 -3.12479 D22 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D23 -3.13385 0.00000 0.00000 0.00001 0.00001 -3.13385 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00416 D25 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D30 -0.90734 0.00000 0.00000 0.00001 0.00001 -0.90733 D31 1.25610 0.00000 0.00000 0.00001 0.00001 1.25611 D32 -2.97755 0.00000 0.00000 0.00001 0.00001 -2.97753 D33 -2.97795 0.00000 0.00000 0.00001 0.00001 -2.97794 D34 -0.81451 0.00000 0.00000 0.00001 0.00001 -0.81450 D35 1.23503 0.00000 0.00000 0.00001 0.00001 1.23504 D36 1.18913 0.00000 0.00000 0.00001 0.00001 1.18914 D37 -2.93062 0.00000 0.00000 0.00001 0.00001 -2.93061 D38 -0.88108 0.00000 0.00000 0.00001 0.00001 -0.88107 D39 1.17210 -0.00000 0.00000 -0.00001 -0.00001 1.17209 D40 -0.91221 0.00000 0.00000 -0.00001 -0.00001 -0.91222 D41 -3.01295 0.00000 0.00000 -0.00001 -0.00001 -3.01296 D42 -3.05993 -0.00000 0.00000 -0.00001 -0.00001 -3.05994 D43 1.13894 -0.00000 0.00000 -0.00001 -0.00001 1.13893 D44 -0.96180 -0.00000 0.00000 -0.00001 -0.00001 -0.96181 D45 -0.95515 -0.00000 0.00000 -0.00001 -0.00001 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00001 -0.00001 -3.03948 D47 1.14298 0.00000 0.00000 -0.00001 -0.00001 1.14297 D48 -3.08548 0.00000 0.00000 -0.00000 -0.00000 -3.08549 D49 0.06268 0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 0.00000 0.00000 -0.00000 -0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 0.00000 0.00001 0.00001 1.12465 D55 -0.97655 -0.00000 0.00000 0.00001 0.00001 -0.97655 D56 -3.06771 0.00000 0.00000 0.00001 0.00001 -3.06771 D57 -1.06629 -0.00000 0.00000 0.00000 0.00000 -1.06628 D58 3.11570 -0.00000 0.00000 0.00000 0.00000 3.11571 D59 1.02455 -0.00000 0.00000 0.00001 0.00001 1.02455 D60 -3.11777 0.00000 0.00000 0.00001 0.00001 -3.11776 D61 1.06422 0.00000 0.00000 0.00001 0.00001 1.06423 D62 -1.02694 0.00000 0.00000 0.00001 0.00001 -1.02693 D63 1.93050 0.00000 0.00000 0.00003 0.00003 1.93053 D64 -1.23584 0.00000 0.00000 0.00004 0.00004 -1.23580 D65 -2.17804 0.00000 0.00000 0.00003 0.00003 -2.17801 D66 0.93881 0.00000 0.00000 0.00004 0.00004 0.93885 D67 -0.10805 0.00000 0.00000 0.00003 0.00003 -0.10801 D68 3.00880 0.00000 0.00000 0.00004 0.00004 3.00884 D69 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13456 D87 3.13830 -0.00000 0.00000 -0.00001 -0.00001 3.13829 D88 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03799 0.00000 0.00000 0.00003 0.00003 -3.03796 D90 0.10437 0.00000 0.00000 0.00003 0.00003 0.10440 D91 0.10924 0.00000 0.00000 0.00004 0.00004 0.10928 D92 -3.03158 0.00000 0.00000 0.00004 0.00004 -3.03155 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.932233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721287 2.571813 2 9 0 -3.563298 -1.081501 1.750264 3 9 0 -7.003159 -1.086595 -1.416432 4 8 0 -0.861111 0.262989 -1.266435 5 7 0 -2.108768 2.032585 0.713250 6 7 0 1.543374 -1.030790 0.240098 7 7 0 -1.804656 2.730421 -0.400556 8 7 0 -3.487921 3.731883 0.714487 9 7 0 8.626424 0.976670 -1.667258 10 6 0 -1.548771 -0.219173 -0.143091 11 6 0 -0.888394 -1.573956 0.260455 12 6 0 -1.411863 0.799734 1.011128 13 6 0 -3.027574 -0.455760 -0.472381 14 6 0 -0.801930 -2.522883 -0.935999 15 6 0 0.473203 -1.397063 0.874659 16 6 0 -3.961895 -0.872436 0.475515 17 6 0 -3.506033 -0.265238 -1.770075 18 6 0 2.642911 -0.977258 1.065330 19 6 0 -5.298929 -1.091077 0.190684 20 6 0 -4.839370 -0.472338 -2.107378 21 6 0 -3.115067 2.640420 1.360342 22 6 0 2.394470 -1.319093 2.371409 23 6 0 -5.715851 -0.882078 -1.115267 24 6 0 3.936037 -0.568145 0.499414 25 6 0 -2.661412 3.737619 -0.355504 26 6 0 5.118837 -0.609066 1.251258 27 6 0 3.995094 -0.122690 -0.828441 28 6 0 6.325085 -0.212468 0.699467 29 6 0 5.196970 0.275531 -1.390830 30 6 0 6.371522 0.234078 -0.628587 31 6 0 7.614806 0.643531 -1.201996 32 1 0 -1.536549 -2.017197 1.023375 33 1 0 -0.351204 1.024835 1.150436 34 1 0 -1.821688 0.405574 1.941202 35 1 0 -0.139628 -2.106791 -1.696433 36 1 0 -1.790448 -2.680103 -1.375171 37 1 0 -0.406736 -3.491428 -0.618867 38 1 0 -1.041919 1.220467 -1.327655 39 1 0 -2.795751 0.047112 -2.527378 40 1 0 -5.987952 -1.412716 0.962360 41 1 0 -5.199594 -0.321586 -3.118683 42 1 0 -3.531485 2.262209 2.283740 43 1 0 3.077075 -1.351427 3.208464 44 1 0 -2.680722 4.500097 -1.121972 45 1 0 5.103973 -0.961212 2.277597 46 1 0 3.079644 -0.093538 -1.408879 47 1 0 7.235622 -0.248692 1.288007 48 1 0 5.233700 0.620645 -2.418709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608813 4.267310 6.290360 0.000000 5 N 5.067120 3.590067 6.182224 2.933815 0.000000 6 N 2.560281 5.325530 8.705770 3.118502 4.790228 7 N 5.927970 4.716947 6.528863 2.779972 1.349082 8 N 7.147267 4.924142 6.333676 4.780942 2.188533 9 N 9.349038 12.825944 15.767176 9.522780 11.046544 10 C 3.857086 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359231 2.388828 3.834250 12 C 3.665063 2.951955 6.380742 2.403896 1.447180 13 C 5.008229 2.370381 4.134545 2.416750 2.905475 14 C 3.915694 4.113241 6.383493 2.806024 5.017981 15 C 1.748711 4.142416 7.825694 3.020008 4.295942 16 C 5.219829 1.351878 3.588121 3.733422 3.453946 17 C 6.246787 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244760 9.960811 4.387882 5.635740 19 C 6.524274 2.333409 2.342486 4.863220 4.495271 20 C 7.390013 4.108629 2.353020 4.132122 4.656905 21 C 5.947537 3.769037 6.059569 4.199101 1.341949 22 C 1.711967 5.994770 10.134950 5.131832 5.853409 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620249 11.117791 5.178961 6.584011 25 C 7.067931 5.335876 6.576426 4.017951 2.086814 26 C 4.704570 8.709287 12.421248 6.546682 7.714017 27 C 4.969549 8.043527 11.056058 4.891147 6.654258 28 C 6.078417 9.981959 13.523432 7.465403 8.727562 29 C 6.287438 9.404802 12.275960 6.059371 7.803089 30 C 6.763992 10.300016 13.462800 7.260763 8.772143 31 C 8.189152 11.689380 14.721557 8.484701 10.007275 32 H 2.771177 2.347681 6.058259 3.301317 4.101750 33 H 3.279901 3.887672 7.436092 2.584895 2.072613 34 H 3.390637 2.298054 6.352001 3.351414 2.058506 35 H 4.375471 4.965124 6.944585 2.514218 5.178660 36 H 4.786855 3.932794 5.450993 3.088248 5.164519 37 H 3.825526 4.624329 7.066267 3.836854 5.931793 38 H 5.200387 4.596738 6.392715 0.976322 2.441925 39 H 6.453558 4.490113 4.496863 2.319355 3.862088 40 H 6.927115 2.570883 2.606847 5.836095 5.194249 41 H 8.345642 5.192454 2.595332 4.753418 5.457017 42 H 5.849651 3.386148 6.079332 4.871501 2.131500 43 H 2.447903 6.803952 11.093733 6.175789 6.676122 44 H 8.004269 6.338999 7.069745 4.613560 3.127905 45 H 4.436944 8.684131 12.658760 7.045641 7.964523 46 H 4.894649 7.421923 10.131591 3.959413 5.995286 47 H 6.780631 10.840845 14.517539 8.505532 9.635984 48 H 7.110597 9.882551 12.395965 6.213082 8.106454 6 7 8 9 10 6 N 0.000000 7 N 5.076066 0.000000 8 N 6.944208 2.253803 0.000000 9 N 7.605097 10.653056 12.649951 0.000000 10 C 3.219770 2.971846 4.484037 10.357979 0.000000 11 C 2.491774 4.450183 5.925842 10.037606 1.560251 12 C 3.560721 2.423776 3.604929 10.390971 1.545683 13 C 4.661743 3.413566 4.376863 11.802341 1.533383 14 C 3.018277 5.374882 7.004338 10.083426 2.548245 15 C 1.296954 4.883742 6.482457 8.864026 2.551788 16 C 5.512575 4.289727 4.634815 12.902575 2.575382 17 C 5.488477 3.707322 4.706416 12.196287 2.545599 18 C 1.375811 5.972985 7.738617 6.862019 4.427773 19 C 6.842747 5.211847 5.178326 14.200105 3.864623 20 C 6.823630 4.730792 5.240688 13.550680 3.840645 21 C 6.036041 2.196824 1.321908 12.239160 3.590385 22 C 2.313000 6.458716 7.928447 7.772941 4.804340 23 C 7.386168 5.372002 5.440616 14.472750 4.330026 24 C 2.450739 6.681769 8.582054 5.392648 5.533328 25 C 6.385349 1.323068 1.352047 11.694390 4.115737 26 C 3.739550 7.862278 9.654442 4.830678 6.822993 27 C 2.824420 6.477687 8.557679 4.833366 5.586900 28 C 4.872928 8.715695 10.576068 3.508789 7.918810 29 C 4.208939 7.485312 9.581548 3.511291 6.877980 30 C 5.066115 8.551820 10.547374 2.591305 7.948094 31 C 6.461059 9.681100 11.682525 1.162248 9.264809 32 H 3.327529 4.963803 6.079078 10.931092 2.143289 33 H 2.940023 2.725275 4.166192 9.409544 2.157531 34 H 4.034915 3.299853 3.917332 11.068432 2.192960 35 H 2.782162 5.277332 7.149385 9.292592 2.821641 36 H 4.055083 5.497622 6.954254 11.043937 2.762717 37 H 3.255071 6.380693 7.965410 10.132177 3.498323 38 H 3.769582 1.929052 4.057152 9.677377 1.932008 39 H 5.258212 3.564518 4.956443 11.492170 2.703828 40 H 7.575513 6.043433 5.725251 15.040081 4.727885 41 H 7.566505 5.313056 5.835549 13.962481 4.710960 42 H 6.385492 3.225927 2.150441 12.848259 3.997239 43 H 3.356522 7.315586 8.669437 7.745190 5.823519 44 H 7.091469 2.102305 2.148093 11.855945 4.950861 45 H 4.102939 8.278273 9.914085 5.632488 7.118241 46 H 2.440838 5.731304 7.891479 5.654987 4.800024 47 H 5.840503 9.667108 11.452872 3.488471 8.900251 48 H 4.838905 7.619879 9.775653 3.493137 7.203169 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483821 17 C 3.561997 3.640715 1.396149 3.620058 4.910190 18 C 3.670694 4.427396 5.898383 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852060 5.820564 20 C 4.736074 4.805314 2.440510 4.677369 6.162069 21 C 4.891705 2.531991 3.599008 6.106020 5.423360 22 C 3.911302 4.563766 6.183126 4.754474 2.436720 23 C 5.067114 5.086684 2.796763 5.183725 6.521458 24 C 4.933954 5.543734 7.031991 5.322569 3.580382 25 C 5.633455 3.472783 4.210957 6.556564 6.140364 26 C 6.164376 6.685240 8.328172 6.595625 4.727016 27 C 5.209637 5.785332 7.039572 5.365066 4.114400 28 C 7.353956 7.809101 9.428926 7.668579 5.973146 29 C 6.571073 7.051303 8.307916 6.635118 5.499453 30 C 7.534306 7.974317 9.425672 7.691148 6.301630 31 C 8.908447 9.295326 10.723854 8.996576 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573187 34 H 2.759436 1.090117 2.832215 4.230136 3.107015 35 H 2.161937 4.171014 3.544635 1.090888 2.736748 36 H 2.170837 4.236392 2.700595 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771426 3.741289 39 H 3.746716 3.873320 2.128294 3.621143 4.934122 40 H 5.150161 5.083099 3.426089 5.633033 6.461769 41 H 5.619025 5.714858 3.426162 5.380452 7.020261 42 H 5.078954 2.872485 3.903522 6.380776 5.604758 43 H 4.946233 5.441171 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010268 7.272324 6.979275 45 H 6.352384 6.867386 8.598832 6.902586 4.858212 46 H 4.552322 5.179576 6.189212 4.603471 3.702331 47 H 8.295289 8.715208 10.415135 8.644095 6.871675 48 H 7.033792 7.480600 8.555436 6.964842 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631918 6.808525 0.000000 19 C 1.384410 2.782277 7.990668 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720241 4.288964 6.806536 4.478998 4.968658 22 C 6.648104 7.285495 1.372740 7.999746 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903828 7.786318 1.469629 9.254911 9.154906 25 C 4.861528 4.328656 7.237726 5.529116 5.053346 26 C 9.117612 9.145220 2.510049 10.482700 10.510234 27 C 8.097907 7.561342 2.478922 9.399747 8.933403 28 C 10.310561 10.136681 3.778513 11.668269 11.514815 29 C 9.417318 8.728031 3.758380 10.701995 10.089641 30 C 10.450978 9.955823 4.270742 11.773983 11.330046 31 C 11.795432 11.172361 5.699778 13.103930 12.536801 32 H 2.737322 3.840780 4.307101 3.963152 4.805915 33 H 4.134277 4.488499 3.602824 5.466095 5.744433 34 H 2.891718 4.130446 4.755210 4.170789 5.125244 35 H 4.566258 3.837893 4.079915 5.586705 4.992783 36 H 3.377556 2.988437 5.339513 4.157685 3.834876 37 H 4.549280 4.619440 4.296268 5.509139 5.565861 38 H 4.019692 2.911170 4.912672 5.076488 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642454 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644301 4.777243 7.078265 4.330042 5.335750 43 H 7.566079 8.324840 2.218450 8.906864 9.576067 44 H 5.749563 4.879507 7.945236 6.311838 5.509618 45 H 9.243665 9.539404 2.743478 10.610958 10.878283 46 H 7.330818 6.597809 2.663345 8.588025 7.958779 47 H 11.244269 11.168495 4.655468 12.610658 12.545281 48 H 9.755245 8.808431 4.626447 10.985227 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029981 8.838846 0.000000 24 C 7.794495 2.538645 9.791052 0.000000 25 C 2.086570 7.652995 5.590030 7.924444 0.000000 26 C 8.852583 3.030026 11.093487 1.402127 9.055806 27 C 7.935990 3.772587 9.744814 1.401826 7.709392 28 C 9.883936 4.412453 12.195318 2.423649 9.872855 29 C 9.069267 4.954925 10.977507 2.423791 8.649400 30 C 9.987076 5.218167 12.148550 2.801345 9.692434 31 C 11.210857 6.623672 13.417952 4.230402 10.765249 32 H 4.929367 4.213960 4.829995 5.685375 6.023665 33 H 3.208288 3.810971 6.127738 4.619724 3.868348 34 H 2.646651 4.575538 5.115130 6.014839 4.133100 35 H 6.382250 4.856898 5.738636 4.878547 6.504968 36 H 6.127447 5.779511 4.325417 6.384910 6.556329 37 H 6.989412 4.637622 5.936482 5.353113 7.577074 38 H 3.679611 5.651655 5.129468 5.596192 3.147045 39 H 4.684184 7.266568 3.374083 7.406550 4.284265 40 H 4.983951 8.500540 2.161516 9.970616 6.271251 41 H 5.760243 9.423690 2.143443 9.829098 5.527629 42 H 1.081255 6.924619 5.119692 8.182824 3.146343 43 H 7.595592 1.080581 9.809714 2.947931 8.457570 44 H 3.131922 8.474920 6.178985 8.491023 1.081304 45 H 9.020295 2.734645 11.339593 2.163448 9.450578 46 H 7.315569 4.032620 8.835651 2.144818 6.981911 47 H 10.746579 5.075064 13.187780 3.407519 10.795512 48 H 9.384169 5.896528 11.128783 3.407726 8.735281 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429057 32 H 6.806536 6.133307 8.072624 7.511676 8.386586 33 H 5.709741 4.911524 6.804933 6.148311 6.998947 34 H 7.048150 6.464127 8.264006 7.770516 8.588477 35 H 6.211563 4.667547 7.149917 5.852190 7.001075 36 H 7.676298 6.349155 8.732424 7.586833 8.698713 37 H 6.506715 5.546929 7.603091 6.796134 7.734616 38 H 6.924803 5.236868 7.774013 6.310359 7.511376 39 H 8.794848 7.002199 9.678303 8.076354 9.363720 40 H 11.139573 10.224106 12.374190 11.553794 12.569791 41 H 11.209329 9.477714 12.141186 10.556068 11.849054 42 H 9.172694 8.486625 10.285228 9.676533 10.519721 43 H 2.924132 4.318466 4.259326 5.319253 5.300016 44 H 9.621273 8.125444 10.326203 8.943002 10.019255 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314845 3.267285 0.000000 34 H 9.949058 2.606441 1.780764 0.000000 35 H 8.242572 3.058884 4.237513 4.730084 0.000000 36 H 9.976740 2.501386 4.709213 4.529979 1.776824 37 H 9.043399 2.479272 4.850789 4.872645 1.774744 38 H 8.676839 4.031684 2.579980 3.457965 3.467098 39 H 10.511520 4.295906 4.523060 4.587538 3.519198 40 H 13.926508 4.492672 6.144100 4.649953 6.461719 41 H 12.992844 5.783566 6.598873 6.127108 5.550946 42 H 11.790263 4.886881 3.595784 2.547122 6.814296 43 H 6.634985 5.148145 4.651365 5.356388 5.914031 44 H 10.994427 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913867 7.067252 6.678369 46 H 4.599323 5.561076 4.423977 5.957786 3.807832 47 H 2.672070 8.952576 7.694200 9.104372 8.170295 48 H 2.674057 8.040052 6.640280 8.296601 6.069040 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972027 4.807057 0.000000 39 H 3.126646 4.676651 2.427349 0.000000 40 H 4.968838 6.162085 6.053186 4.949699 0.000000 41 H 4.497189 6.266455 4.782465 2.502807 4.297323 42 H 6.391032 7.161950 4.508364 5.347413 4.613605 43 H 6.816734 5.600447 6.645083 8.327417 9.339350 44 H 7.239611 8.323977 3.672050 4.670918 7.088270 45 H 7.989389 6.720075 7.451815 9.301082 11.178752 46 H 5.514458 4.932000 4.326718 5.982565 9.464898 47 H 9.719785 8.518048 8.804419 10.736531 13.278701 48 H 7.830873 7.208544 6.397936 8.050642 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216491 0.000000 43 H 10.468840 7.588580 0.000000 44 H 5.794842 4.163030 9.281446 0.000000 45 H 11.648710 9.217462 2.264309 10.098734 0.000000 46 H 8.457022 7.930449 4.785619 7.373305 4.294283 47 H 13.193135 11.100752 4.711442 11.255793 2.455789 48 H 10.499114 10.081480 6.340755 8.908971 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757867 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984145902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2887 1208. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000316 -0.000001366 -0.000000760 2 9 0.000000182 -0.000001197 -0.000000170 3 9 -0.000000069 0.000000360 -0.000000176 4 8 -0.000000044 0.000000657 0.000000363 5 7 -0.000000040 -0.000000259 0.000001294 6 7 -0.000000079 -0.000000173 -0.000000519 7 7 -0.000000328 0.000000039 0.000001636 8 7 -0.000000356 -0.000000838 0.000002385 9 7 -0.000000247 0.000001331 0.000000119 10 6 -0.000000104 0.000000033 -0.000000049 11 6 0.000000204 -0.000000369 -0.000000866 12 6 0.000000084 -0.000000769 0.000000599 13 6 0.000000009 0.000000035 0.000000142 14 6 0.000000003 0.000000589 -0.000001199 15 6 0.000000144 -0.000000229 -0.000000947 16 6 0.000000239 -0.000000368 -0.000000535 17 6 -0.000000088 0.000000763 0.000000136 18 6 0.000000314 -0.000000353 -0.000000577 19 6 -0.000000153 -0.000000446 -0.000000371 20 6 0.000000009 0.000000886 0.000000016 21 6 -0.000000212 -0.000000812 0.000001596 22 6 0.000000095 -0.000001148 -0.000000874 23 6 -0.000000004 0.000000203 0.000000206 24 6 -0.000000012 -0.000000072 -0.000000526 25 6 0.000000138 0.000000028 0.000002209 26 6 0.000000009 -0.000000351 -0.000000604 27 6 -0.000000023 0.000000587 -0.000000131 28 6 0.000000059 0.000000031 -0.000000583 29 6 -0.000000115 0.000001045 -0.000000118 30 6 -0.000000123 0.000000650 -0.000000071 31 6 0.000000093 0.000001161 -0.000000164 32 1 0.000000165 -0.000000688 -0.000000914 33 1 0.000000025 -0.000000677 0.000000597 34 1 0.000000102 -0.000001093 0.000000381 35 1 0.000000004 0.000000875 -0.000001081 36 1 0.000000072 0.000000614 -0.000001316 37 1 0.000000188 0.000000255 -0.000001847 38 1 -0.000000191 0.000000651 0.000000746 39 1 -0.000000196 0.000001210 0.000000222 40 1 0.000000173 -0.000000864 -0.000000348 41 1 -0.000000165 0.000001389 0.000000179 42 1 0.000000034 -0.000001467 0.000001468 43 1 0.000000242 -0.000001615 -0.000000867 44 1 -0.000000384 0.000000495 0.000002666 45 1 0.000000208 -0.000000955 -0.000000746 46 1 -0.000000098 0.000000934 -0.000000201 47 1 0.000000090 -0.000000299 -0.000000491 48 1 -0.000000168 0.000001586 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000732 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 0.000000054 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= 1.82D-12 DEPred=-1.93D-11 R=-9.41D-02 Trust test=-9.41D-02 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.82078976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41742 0.58258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 -0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 -0.00000 0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96777 -0.00000 -0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 -0.00000 0.00000 1.87442 A21 1.94465 -0.00000 -0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 0.00000 -0.00000 0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 0.00000 2.10488 A29 2.02965 -0.00000 -0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 -0.00000 0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A38 2.18997 -0.00000 -0.00000 0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 -0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 -0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 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0.00000 2.10878 A73 2.07147 -0.00000 -0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 -0.00000 0.00000 0.00000 2.09209 A79 2.10066 0.00000 0.00000 -0.00000 0.00000 2.10066 A80 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 -0.00000 -0.00000 -0.00000 3.12605 D3 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 -0.00000 0.00000 3.13259 D5 -2.79617 -0.00000 -0.00000 0.00000 -0.00000 -2.79617 D6 -0.71618 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-3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.534600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721243 2.571822 2 9 0 -3.563306 -1.081512 1.750255 3 9 0 -7.003144 -1.086615 -1.416466 4 8 0 -0.861108 0.263020 -1.266415 5 7 0 -2.108797 2.032588 0.713276 6 7 0 1.543382 -1.030780 0.240098 7 7 0 -1.804682 2.730439 -0.400520 8 7 0 -3.487980 3.731861 0.714509 9 7 0 8.626448 0.976594 -1.667288 10 6 0 -1.548772 -0.219157 -0.143081 11 6 0 -0.888388 -1.573938 0.260458 12 6 0 -1.411880 0.799742 1.011148 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801918 -2.522858 -0.936001 15 6 0 0.473209 -1.397040 0.874663 16 6 0 -3.961895 -0.872442 0.475504 17 6 0 -3.506022 -0.265226 -1.770079 18 6 0 2.642918 -0.977240 1.065331 19 6 0 -5.298926 -1.091093 0.190662 20 6 0 -4.839355 -0.472335 -2.107392 21 6 0 -3.115116 2.640398 1.360359 22 6 0 2.394473 -1.319057 2.371414 23 6 0 -5.715840 -0.882089 -1.115290 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661455 3.737622 -0.355470 26 6 0 5.118844 -0.609043 1.251260 27 6 0 3.995111 -0.122730 -0.828458 28 6 0 6.325095 -0.212465 0.699463 29 6 0 5.196990 0.275473 -1.390854 30 6 0 6.371539 0.234040 -0.628605 31 6 0 7.614827 0.643472 -1.202021 32 1 0 -1.536540 -2.017188 1.023376 33 1 0 -0.351223 1.024854 1.150461 34 1 0 -1.821704 0.405572 1.941218 35 1 0 -0.139622 -2.106757 -1.696434 36 1 0 -1.790436 -2.680085 -1.375171 37 1 0 -0.406715 -3.491402 -0.618875 38 1 0 -1.041925 1.220497 -1.327630 39 1 0 -2.795738 0.047135 -2.527375 40 1 0 -5.987951 -1.412743 0.962332 41 1 0 -5.199573 -0.321579 -3.118699 42 1 0 -3.531540 2.262171 2.283748 43 1 0 3.077078 -1.351385 3.208470 44 1 0 -2.680769 4.500107 -1.121931 45 1 0 5.103974 -0.961157 2.277611 46 1 0 3.079664 -0.093594 -1.408902 47 1 0 7.235629 -0.248672 1.288009 48 1 0 5.233726 0.620554 -2.418743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608798 4.267310 6.290360 0.000000 5 N 5.067101 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790253 7 N 5.927949 4.716944 6.528863 2.779975 1.349082 8 N 7.147249 4.924125 6.333652 4.780939 2.188533 9 N 9.349039 12.825970 15.767178 9.522794 11.046614 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665045 2.951954 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915704 4.113236 6.383482 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020002 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244775 9.960813 4.387880 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947520 3.769020 6.059550 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131821 5.853409 23 C 7.483952 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620266 11.117792 5.178965 6.584048 25 C 7.067911 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546679 7.714041 27 C 4.969550 8.043549 11.056059 4.891163 6.654324 28 C 6.078417 9.981977 13.523433 7.465405 8.727599 29 C 6.287439 9.404826 12.275961 6.059390 7.803162 30 C 6.763993 10.300039 13.462801 7.260774 8.772201 31 C 8.189153 11.689404 14.721558 8.484714 10.007341 32 H 2.771179 2.347684 6.058263 3.301317 4.101746 33 H 3.279880 3.887674 7.436092 2.584892 2.072613 34 H 3.390620 2.298056 6.352006 3.351413 2.058505 35 H 4.375481 4.965119 6.944567 2.514220 5.178661 36 H 4.786863 3.932784 5.450979 3.088259 5.164518 37 H 3.825543 4.624328 7.066260 3.836856 5.931793 38 H 5.200370 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862088 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849637 3.386124 6.079308 4.871495 2.131499 43 H 2.447902 6.803963 11.093737 6.175776 6.676119 44 H 8.004248 6.338990 7.069734 4.613562 3.127904 45 H 4.436945 8.684142 12.658762 7.045632 7.964528 46 H 4.894650 7.421947 10.131592 3.959440 5.995366 47 H 6.780631 10.840861 14.517540 8.505531 9.636013 48 H 7.110597 9.882578 12.395966 6.213107 8.106542 6 7 8 9 10 6 N 0.000000 7 N 5.076090 0.000000 8 N 6.944236 2.253803 0.000000 9 N 7.605097 10.653128 12.650052 0.000000 10 C 3.219779 2.971847 4.484030 10.357999 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560744 2.423776 3.604928 10.391021 1.545683 13 C 4.661748 3.413566 4.376848 11.802355 1.533383 14 C 3.018267 5.374886 7.004329 10.083404 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289725 4.634795 12.902592 2.575382 17 C 5.488476 3.707324 4.706400 12.196291 2.545599 18 C 1.375811 5.973002 7.738645 6.862019 4.427778 19 C 6.842752 5.211846 5.178304 14.200117 3.864622 20 C 6.823628 4.730794 5.240668 13.550680 3.840644 21 C 6.036069 2.196824 1.321908 12.239249 3.590378 22 C 2.313000 6.458711 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440594 14.472755 4.330026 24 C 2.450739 6.681803 8.582103 5.392648 5.533338 25 C 6.385375 1.323068 1.352047 11.694481 4.115734 26 C 3.739551 7.862298 9.654479 4.830679 6.822998 27 C 2.824419 6.477754 8.557760 4.833366 5.586921 28 C 4.872929 8.715728 10.576122 3.508789 7.918820 29 C 4.208938 7.485388 9.581643 3.511291 6.878002 30 C 5.066115 8.551878 10.547456 2.591305 7.948110 31 C 6.461059 9.681167 11.682618 1.162248 9.264828 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940054 2.725272 4.166196 9.409602 2.157531 34 H 4.034937 3.299853 3.917332 11.068481 2.192961 35 H 2.782155 5.277337 7.149379 9.292571 2.821639 36 H 4.055076 5.497628 6.954241 11.043917 2.762719 37 H 3.255054 6.380697 7.965402 10.132136 3.498323 38 H 3.769593 1.929056 4.057150 9.677411 1.932008 39 H 5.258209 3.564523 4.956432 11.492170 2.703829 40 H 7.575519 6.043431 5.725227 15.040096 4.727884 41 H 7.566500 5.313059 5.835530 13.962475 4.710960 42 H 6.385519 3.225927 2.150441 12.848349 3.997230 43 H 3.356522 7.315577 8.669441 7.745193 5.823515 44 H 7.091494 2.102306 2.148093 11.856041 4.950860 45 H 4.102941 8.278272 9.914100 5.632488 7.118240 46 H 2.440836 5.731390 7.891573 5.654987 4.800051 47 H 5.840504 9.667132 11.452918 3.488472 8.900258 48 H 4.838903 7.619975 9.775769 3.493138 7.203196 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483824 17 C 3.561996 3.640715 1.396149 3.620051 4.910188 18 C 3.670694 4.427413 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852051 5.820567 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183126 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543763 7.031998 5.322558 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685258 8.328176 6.595621 4.727017 27 C 5.209636 5.785383 7.039585 5.365042 4.114399 28 C 7.353956 7.809128 9.428932 7.668570 5.973146 29 C 6.571071 7.051357 8.307929 6.635092 5.499452 30 C 7.534305 7.974360 9.425683 7.691129 6.301630 31 C 8.908446 9.295374 10.723866 8.996556 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544626 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903504 6.380762 5.604762 43 H 4.946233 5.441168 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352386 6.867390 8.598832 6.902592 4.858214 46 H 4.552319 5.179638 6.189228 4.603438 3.702330 47 H 8.295290 8.715229 10.415139 8.644090 6.871675 48 H 7.033789 7.480664 8.555454 6.964809 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806563 4.478978 4.968642 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903839 7.786317 1.469629 9.254919 9.154905 25 C 4.861518 4.328649 7.237747 5.529105 5.053337 26 C 9.117620 9.145218 2.510049 10.482708 10.510231 27 C 8.097922 7.561346 2.478921 9.399758 8.933403 28 C 10.310572 10.136680 3.778513 11.668278 11.514812 29 C 9.417334 8.728035 3.758380 10.702007 10.089642 30 C 10.450992 9.955825 4.270742 11.773994 11.330045 31 C 11.795448 11.172364 5.699779 13.103942 12.536801 32 H 2.737326 3.840784 4.307101 3.963156 4.805919 33 H 4.134278 4.488499 3.602847 5.466096 5.744433 34 H 2.891722 4.130450 4.755229 4.170793 5.125248 35 H 4.566249 3.837879 4.079913 5.586692 4.992766 36 H 3.377545 2.988433 5.339510 4.157671 3.834868 37 H 4.549277 4.619436 4.296257 5.509134 5.565855 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644276 4.777226 7.078295 4.330016 5.335729 43 H 7.566084 8.324836 2.218450 8.906871 9.576065 44 H 5.749554 4.879502 7.945256 6.311828 5.509610 45 H 9.243671 9.539400 2.743479 10.610964 10.878280 46 H 7.330835 6.597816 2.663345 8.588037 7.958781 47 H 11.244278 11.168493 4.655468 12.610666 12.545278 48 H 9.755263 8.808438 4.626447 10.985239 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794541 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590020 7.924486 0.000000 26 C 8.852619 3.030026 11.093489 1.402127 9.055834 27 C 7.936064 3.772588 9.744818 1.401826 7.709468 28 C 9.883986 4.412454 12.195320 2.423649 9.872899 29 C 9.069352 4.954926 10.977511 2.423791 8.649489 30 C 9.987149 5.218168 12.148553 2.801346 9.692506 31 C 11.210940 6.623674 13.417956 4.230402 10.765333 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619761 3.868348 34 H 2.646651 4.575540 5.115135 6.014868 4.133100 35 H 6.382244 4.856902 5.738620 4.878539 6.504967 36 H 6.127434 5.779513 4.325405 6.384901 6.556327 37 H 6.989405 4.637625 5.936476 5.353091 7.577072 38 H 3.679610 5.651646 5.129467 5.596206 3.147045 39 H 4.684174 7.266561 3.374083 7.406546 4.284262 40 H 4.983931 8.500548 2.161516 9.970626 6.271239 41 H 5.760229 9.423686 2.143443 9.829093 5.527621 42 H 1.081255 6.924631 5.119667 8.182873 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457566 44 H 3.131922 8.474917 6.178975 8.491064 1.081304 45 H 9.020309 2.734645 11.339595 2.163448 9.450583 46 H 7.315655 4.032621 8.835656 2.144818 6.982004 47 H 10.746621 5.075064 13.187782 3.407519 10.795547 48 H 9.384271 5.896529 11.128788 3.407726 8.735393 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709764 4.911587 6.804967 6.148376 6.998999 34 H 7.048169 6.464174 8.264034 7.770566 8.588518 35 H 6.211562 4.667522 7.149911 5.852164 7.001058 36 H 7.676295 6.349135 8.732416 7.586810 8.698697 37 H 6.506704 5.546887 7.603072 6.796088 7.734581 38 H 6.924808 5.236904 7.774025 6.310399 7.511404 39 H 8.794842 7.002200 9.678298 8.076356 9.363719 40 H 11.139582 10.224118 12.374201 11.553807 12.569804 41 H 11.209322 9.477709 12.141179 10.556062 11.849047 42 H 9.172734 8.486698 10.285282 9.676617 10.519795 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125523 10.326248 8.943095 10.019330 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314901 3.267284 0.000000 34 H 9.949104 2.606437 1.780764 0.000000 35 H 8.242553 3.058884 4.237520 4.730086 0.000000 36 H 9.976722 2.501384 4.709217 4.529977 1.776824 37 H 9.043361 2.479274 4.850793 4.872645 1.774743 38 H 8.676871 4.031684 2.579978 3.457965 3.467100 39 H 10.511519 4.295909 4.523059 4.587541 3.519185 40 H 13.926522 4.492676 6.144100 4.649957 6.461706 41 H 12.992838 5.783570 6.598872 6.127112 5.550928 42 H 11.790347 4.886867 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651361 5.356388 5.914037 44 H 10.994515 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839937 5.913871 7.067257 6.678378 46 H 4.599323 5.561072 4.424054 5.957841 3.807795 47 H 2.672071 8.952576 7.694225 9.104394 8.170293 48 H 2.674057 8.040048 6.640357 8.296660 6.069005 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126649 4.676649 2.427349 0.000000 40 H 4.968823 6.162080 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391011 7.161937 4.508361 5.347400 4.613576 43 H 6.816737 5.600451 6.645071 8.327409 9.339360 44 H 7.239612 8.323978 3.672052 4.670916 7.088258 45 H 7.989394 6.720079 7.451808 9.301074 11.178760 46 H 5.514431 4.931945 4.326769 5.982569 9.464911 47 H 9.719780 8.518035 8.804426 10.736525 13.278711 48 H 7.830844 7.208487 6.397988 8.050646 11.895041 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794835 4.163030 9.281440 0.000000 45 H 11.648704 9.217482 2.264307 10.098738 0.000000 46 H 8.457018 7.930530 4.785621 7.373400 4.294283 47 H 13.193128 11.100800 4.711443 11.255828 2.455788 48 H 10.499109 10.081578 6.340758 8.909090 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978304685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1634 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3130 1945. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 -0.000001336 -0.000000954 2 9 0.000000145 -0.000001149 -0.000000402 3 9 -0.000000046 0.000000359 -0.000000126 4 8 -0.000000087 0.000000636 0.000000240 5 7 -0.000000012 -0.000000594 0.000001263 6 7 0.000000065 -0.000000004 -0.000000614 7 7 -0.000000211 0.000000094 0.000001682 8 7 -0.000000114 -0.000000507 0.000002219 9 7 -0.000000154 0.000001409 0.000000074 10 6 -0.000000007 -0.000000016 0.000000023 11 6 0.000000101 -0.000000189 -0.000000730 12 6 -0.000000020 -0.000000611 0.000000565 13 6 -0.000000029 0.000000067 -0.000000008 14 6 0.000000086 0.000000438 -0.000001270 15 6 0.000000102 -0.000000517 -0.000000713 16 6 0.000000094 -0.000000510 -0.000000095 17 6 -0.000000093 0.000000749 0.000000109 18 6 0.000000113 -0.000000457 -0.000000583 19 6 0.000000118 -0.000000409 -0.000000187 20 6 -0.000000102 0.000000863 0.000000067 21 6 -0.000000059 -0.000000935 0.000001640 22 6 0.000000223 -0.000001174 -0.000000819 23 6 -0.000000028 0.000000279 -0.000000131 24 6 0.000000054 -0.000000056 -0.000000478 25 6 -0.000000337 0.000000054 0.000002262 26 6 0.000000136 -0.000000402 -0.000000572 27 6 -0.000000040 0.000000686 -0.000000279 28 6 0.000000047 -0.000000033 -0.000000433 29 6 -0.000000095 0.000001052 -0.000000104 30 6 -0.000000057 0.000000701 -0.000000195 31 6 -0.000000126 0.000001062 -0.000000044 32 1 0.000000170 -0.000000640 -0.000000962 33 1 0.000000013 -0.000000654 0.000000630 34 1 0.000000087 -0.000001174 0.000000381 35 1 0.000000024 0.000000911 -0.000001094 36 1 0.000000066 0.000000639 -0.000001297 37 1 0.000000157 0.000000309 -0.000001818 38 1 -0.000000154 0.000000646 0.000000777 39 1 -0.000000152 0.000001203 0.000000239 40 1 0.000000121 -0.000000873 -0.000000360 41 1 -0.000000172 0.000001386 0.000000184 42 1 -0.000000007 -0.000001461 0.000001519 43 1 0.000000255 -0.000001573 -0.000000875 44 1 -0.000000320 0.000000428 0.000002667 45 1 0.000000183 -0.000000957 -0.000000781 46 1 -0.000000090 0.000000938 -0.000000182 47 1 0.000000081 -0.000000296 -0.000000516 48 1 -0.000000186 0.000001614 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 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= 1.32D-11 DEPred=-2.53D-11 R=-5.20D-01 Trust test=-5.20D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-8.33513925D-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= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 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1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 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A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 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-0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000032 0.000004 NO Predicted change in Energy=-5.818581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721283 2.571815 2 9 0 -3.563299 -1.081499 1.750264 3 9 0 -7.003158 -1.086598 -1.416434 4 8 0 -0.861111 0.262991 -1.266433 5 7 0 -2.108771 2.032586 0.713252 6 7 0 1.543375 -1.030789 0.240098 7 7 0 -1.804659 2.730423 -0.400554 8 7 0 -3.487928 3.731881 0.714487 9 7 0 8.626426 0.976664 -1.667260 10 6 0 -1.548771 -0.219171 -0.143091 11 6 0 -0.888394 -1.573954 0.260455 12 6 0 -1.411864 0.799735 1.011129 13 6 0 -3.027574 -0.455759 -0.472381 14 6 0 -0.801929 -2.522880 -0.935999 15 6 0 0.473204 -1.397060 0.874660 16 6 0 -3.961895 -0.872435 0.475514 17 6 0 -3.506032 -0.265238 -1.770076 18 6 0 2.642912 -0.977256 1.065331 19 6 0 -5.298929 -1.091078 0.190683 20 6 0 -4.839368 -0.472339 -2.107379 21 6 0 -3.115072 2.640418 1.360342 22 6 0 2.394470 -1.319090 2.371410 23 6 0 -5.715850 -0.882079 -1.115269 24 6 0 3.936038 -0.568145 0.499414 25 6 0 -2.661417 3.737619 -0.355502 26 6 0 5.118839 -0.609067 1.251257 27 6 0 3.995095 -0.122690 -0.828441 28 6 0 6.325087 -0.212471 0.699466 29 6 0 5.196971 0.275529 -1.390831 30 6 0 6.371524 0.234075 -0.628588 31 6 0 7.614808 0.643526 -1.201998 32 1 0 -1.536548 -2.017196 1.023375 33 1 0 -0.351205 1.024838 1.150437 34 1 0 -1.821689 0.405575 1.941203 35 1 0 -0.139628 -2.106788 -1.696433 36 1 0 -1.790447 -2.680101 -1.375170 37 1 0 -0.406734 -3.491425 -0.618867 38 1 0 -1.041920 1.220469 -1.327654 39 1 0 -2.795749 0.047112 -2.527378 40 1 0 -5.987952 -1.412717 0.962358 41 1 0 -5.199592 -0.321588 -3.118685 42 1 0 -3.531491 2.262205 2.283740 43 1 0 3.077076 -1.351424 3.208464 44 1 0 -2.680728 4.500097 -1.121970 45 1 0 5.103974 -0.961214 2.277596 46 1 0 3.079645 -0.093538 -1.408879 47 1 0 7.235624 -0.248697 1.288005 48 1 0 5.233702 0.620643 -2.418710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429946 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608812 4.267310 6.290360 0.000000 5 N 5.067119 3.590066 6.182224 2.933815 0.000000 6 N 2.560281 5.325531 8.705770 3.118502 4.790230 7 N 5.927969 4.716946 6.528863 2.779972 1.349082 8 N 7.147266 4.924138 6.333672 4.780942 2.188533 9 N 9.349038 12.825946 15.767177 9.522781 11.046550 10 C 3.857085 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359230 2.388828 3.834250 12 C 3.665062 2.951954 6.380743 2.403896 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905475 14 C 3.915694 4.113241 6.383492 2.806024 5.017981 15 C 1.748711 4.142417 7.825693 3.020008 4.295942 16 C 5.219830 1.351878 3.588121 3.733421 3.453945 17 C 6.246787 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244762 9.960812 4.387883 5.635743 19 C 6.524274 2.333408 2.342486 4.863220 4.495271 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947536 3.769034 6.059566 4.199100 1.341949 22 C 1.711967 5.994771 10.134950 5.131831 5.853409 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620250 11.117791 5.178962 6.584014 25 C 7.067930 5.335873 6.576425 4.017951 2.086814 26 C 4.704571 8.709289 12.421248 6.546682 7.714021 27 C 4.969549 8.043528 11.056058 4.891148 6.654263 28 C 6.078417 9.981961 13.523432 7.465404 8.727567 29 C 6.287438 9.404804 12.275960 6.059373 7.803094 30 C 6.763992 10.300018 13.462800 7.260764 8.772148 31 C 8.189152 11.689382 14.721557 8.484702 10.007281 32 H 2.771177 2.347682 6.058259 3.301317 4.101749 33 H 3.279900 3.887672 7.436092 2.584894 2.072613 34 H 3.390635 2.298054 6.352002 3.351413 2.058506 35 H 4.375471 4.965124 6.944583 2.514218 5.178660 36 H 4.786856 3.932794 5.450991 3.088249 5.164519 37 H 3.825527 4.624330 7.066266 3.836854 5.931793 38 H 5.200386 4.596737 6.392714 0.976322 2.441925 39 H 6.453557 4.490113 4.496863 2.319356 3.862089 40 H 6.927115 2.570883 2.606847 5.836095 5.194248 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849650 3.386143 6.079329 4.871500 2.131500 43 H 2.447902 6.803953 11.093733 6.175788 6.676123 44 H 8.004268 6.338997 7.069743 4.613561 3.127905 45 H 4.436944 8.684133 12.658761 7.045641 7.964528 46 H 4.894649 7.421924 10.131591 3.959414 5.995290 47 H 6.780631 10.840847 14.517540 8.505533 9.635990 48 H 7.110597 9.882553 12.395965 6.213083 8.106458 6 7 8 9 10 6 N 0.000000 7 N 5.076069 0.000000 8 N 6.944211 2.253803 0.000000 9 N 7.605097 10.653063 12.649961 0.000000 10 C 3.219770 2.971846 4.484036 10.357980 0.000000 11 C 2.491774 4.450183 5.925842 10.037606 1.560251 12 C 3.560722 2.423776 3.604929 10.390975 1.545683 13 C 4.661744 3.413566 4.376861 11.802342 1.533383 14 C 3.018276 5.374883 7.004336 10.083424 2.548245 15 C 1.296953 4.883743 6.482457 8.864026 2.551788 16 C 5.512576 4.289726 4.634811 12.902577 2.575382 17 C 5.488476 3.707323 4.706414 12.196288 2.545599 18 C 1.375811 5.972988 7.738621 6.862019 4.427774 19 C 6.842747 5.211846 5.178322 14.200106 3.864622 20 C 6.823629 4.730792 5.240685 13.550680 3.840645 21 C 6.036044 2.196824 1.321908 12.239168 3.590384 22 C 2.313000 6.458717 7.928449 7.772941 4.804340 23 C 7.386168 5.372002 5.440613 14.472751 4.330026 24 C 2.450739 6.681773 8.582060 5.392648 5.533329 25 C 6.385352 1.323068 1.352047 11.694399 4.115736 26 C 3.739550 7.862283 9.654449 4.830678 6.822994 27 C 2.824420 6.477692 8.557685 4.833366 5.586901 28 C 4.872928 8.715700 10.576076 3.508789 7.918812 29 C 4.208939 7.485317 9.581555 3.511291 6.877981 30 C 5.066115 8.551826 10.547383 2.591305 7.948095 31 C 6.461059 9.681106 11.682534 1.162248 9.264811 32 H 3.327529 4.963803 6.079077 10.931092 2.143289 33 H 2.940025 2.725274 4.166193 9.409548 2.157530 34 H 4.034916 3.299853 3.917332 11.068435 2.192960 35 H 2.782162 5.277332 7.149384 9.292590 2.821641 36 H 4.055082 5.497622 6.954252 11.043935 2.762717 37 H 3.255070 6.380693 7.965409 10.132173 3.498323 38 H 3.769583 1.929053 4.057152 9.677380 1.932008 39 H 5.258212 3.564519 4.956443 11.492170 2.703829 40 H 7.575513 6.043432 5.725246 15.040082 4.727885 41 H 7.566504 5.313057 5.835547 13.962481 4.710960 42 H 6.385494 3.225927 2.150441 12.848267 3.997238 43 H 3.356522 7.315587 8.669439 7.745190 5.823519 44 H 7.091472 2.102305 2.148093 11.855955 4.950861 45 H 4.102939 8.278277 9.914092 5.632488 7.118242 46 H 2.440838 5.731308 7.891484 5.654987 4.800025 47 H 5.840503 9.667114 11.452880 3.488471 8.900253 48 H 4.838905 7.619885 9.775661 3.493137 7.203171 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483821 17 C 3.561997 3.640715 1.396149 3.620056 4.910190 18 C 3.670694 4.427397 5.898383 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852059 5.820564 20 C 4.736073 4.805315 2.440510 4.677368 6.162068 21 C 4.891705 2.531991 3.599006 6.106019 5.423360 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086685 2.796763 5.183724 6.521458 24 C 4.933953 5.543736 7.031992 5.322568 3.580382 25 C 5.633455 3.472783 4.210956 6.556564 6.140364 26 C 6.164376 6.685243 8.328173 6.595624 4.727016 27 C 5.209637 5.785335 7.039573 5.365065 4.114400 28 C 7.353955 7.809104 9.428927 7.668578 5.973146 29 C 6.571073 7.051306 8.307916 6.635117 5.499453 30 C 7.534306 7.974320 9.425673 7.691146 6.301630 31 C 8.908447 9.295330 10.723855 8.996574 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573187 34 H 2.759436 1.090117 2.832216 4.230137 3.107015 35 H 2.161937 4.171014 3.544634 1.090888 2.736748 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771427 3.741289 39 H 3.746715 3.873321 2.128294 3.621142 4.934121 40 H 5.150161 5.083099 3.426089 5.633033 6.461770 41 H 5.619024 5.714859 3.426162 5.380450 7.020260 42 H 5.078952 2.872485 3.903520 6.380774 5.604758 43 H 4.946233 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010267 7.272323 6.979275 45 H 6.352384 6.867389 8.598833 6.902585 4.858212 46 H 4.552322 5.179578 6.189212 4.603470 3.702331 47 H 8.295289 8.715212 10.415136 8.644093 6.871675 48 H 7.033792 7.480603 8.555437 6.964841 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631919 6.808525 0.000000 19 C 1.384410 2.782277 7.990669 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720237 4.288963 6.806539 4.478995 4.968656 22 C 6.648105 7.285495 1.372740 7.999746 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903829 7.786318 1.469629 9.254912 9.154906 25 C 4.861526 4.328655 7.237729 5.529114 5.053345 26 C 9.117613 9.145221 2.510049 10.482701 10.510234 27 C 8.097908 7.561342 2.478922 9.399748 8.933402 28 C 10.310562 10.136681 3.778513 11.668271 11.514815 29 C 9.417319 8.728031 3.758380 10.701996 10.089641 30 C 10.450979 9.955823 4.270742 11.773984 11.330046 31 C 11.795434 11.172361 5.699778 13.103931 12.536801 32 H 2.737323 3.840780 4.307101 3.963152 4.805915 33 H 4.134278 4.488499 3.602827 5.466095 5.744433 34 H 2.891719 4.130447 4.755211 4.170790 5.125245 35 H 4.566258 3.837891 4.079915 5.586704 4.992781 36 H 3.377555 2.988436 5.339513 4.157684 3.834875 37 H 4.549280 4.619439 4.296267 5.509139 5.565860 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642455 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644296 4.777242 7.078268 4.330038 5.335747 43 H 7.566079 8.324840 2.218450 8.906864 9.576067 44 H 5.749561 4.879507 7.945239 6.311835 5.509617 45 H 9.243666 9.539404 2.743478 10.610959 10.878284 46 H 7.330819 6.597809 2.663345 8.588025 7.958779 47 H 11.244270 11.168496 4.655468 12.610659 12.545281 48 H 9.755246 8.808431 4.626447 10.985227 10.136975 21 22 23 24 25 21 C 0.000000 22 C 6.859666 0.000000 23 C 5.029978 8.838846 0.000000 24 C 7.794500 2.538645 9.791052 0.000000 25 C 2.086570 7.652996 5.590029 7.924449 0.000000 26 C 8.852589 3.030026 11.093487 1.402127 9.055812 27 C 7.935995 3.772587 9.744814 1.401826 7.709397 28 C 9.883943 4.412454 12.195318 2.423649 9.872862 29 C 9.069273 4.954925 10.977507 2.423791 8.649406 30 C 9.987083 5.218167 12.148550 2.801346 9.692441 31 C 11.210865 6.623673 13.417952 4.230402 10.765258 32 H 4.929366 4.213960 4.829995 5.685375 6.023664 33 H 3.208289 3.810972 6.127738 4.619727 3.868348 34 H 2.646651 4.575538 5.115131 6.014841 4.133100 35 H 6.382249 4.856898 5.738634 4.878547 6.504968 36 H 6.127445 5.779511 4.325416 6.384909 6.556329 37 H 6.989411 4.637622 5.936482 5.353111 7.577073 38 H 3.679611 5.651656 5.129468 5.596194 3.147045 39 H 4.684183 7.266568 3.374083 7.406550 4.284266 40 H 4.983947 8.500540 2.161516 9.970617 6.271248 41 H 5.760242 9.423690 2.143443 9.829098 5.527628 42 H 1.081255 6.924621 5.119688 8.182829 3.146343 43 H 7.595594 1.080581 9.809714 2.947931 8.457571 44 H 3.131922 8.474921 6.178983 8.491029 1.081304 45 H 9.020301 2.734646 11.339594 2.163448 9.450584 46 H 7.315573 4.032620 8.835651 2.144818 6.981916 47 H 10.746586 5.075064 13.187781 3.407519 10.795519 48 H 9.384175 5.896528 11.128783 3.407726 8.735288 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133307 8.072624 7.511676 8.386585 33 H 5.709745 4.911527 6.804938 6.148314 6.998951 34 H 7.048152 6.464129 8.264009 7.770518 8.588479 35 H 6.211563 4.667546 7.149916 5.852189 7.001073 36 H 7.676297 6.349154 8.732422 7.586832 8.698711 37 H 6.506712 5.546927 7.603088 6.796131 7.734613 38 H 6.924806 5.236870 7.774016 6.310362 7.511379 39 H 8.794848 7.002199 9.678303 8.076354 9.363720 40 H 11.139574 10.224106 12.374191 11.553795 12.569792 41 H 11.209328 9.477713 12.141186 10.556067 11.849053 42 H 9.172700 8.486630 10.285235 9.676539 10.519728 43 H 2.924133 4.318466 4.259327 5.319253 5.300016 44 H 9.621279 8.125450 10.326211 8.943009 10.019264 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314849 3.267286 0.000000 34 H 9.949061 2.606441 1.780764 0.000000 35 H 8.242571 3.058884 4.237513 4.730084 0.000000 36 H 9.976739 2.501385 4.709213 4.529979 1.776824 37 H 9.043396 2.479273 4.850789 4.872645 1.774744 38 H 8.676843 4.031684 2.579980 3.457965 3.467098 39 H 10.511520 4.295906 4.523060 4.587539 3.519195 40 H 13.926509 4.492673 6.144100 4.649954 6.461718 41 H 12.992844 5.783566 6.598873 6.127109 5.550944 42 H 11.790271 4.886879 3.595785 2.547122 6.814295 43 H 6.634985 5.148145 4.651366 5.356388 5.914032 44 H 10.994436 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913871 7.067254 6.678368 46 H 4.599323 5.561076 4.423980 5.957788 3.807831 47 H 2.672070 8.952576 7.694204 9.104375 8.170294 48 H 2.674057 8.040052 6.640284 8.296604 6.069039 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972028 4.807057 0.000000 39 H 3.126645 4.676650 2.427349 0.000000 40 H 4.968838 6.162085 6.053186 4.949699 0.000000 41 H 4.497188 6.266454 4.782465 2.502807 4.297323 42 H 6.391029 7.161948 4.508364 5.347412 4.613600 43 H 6.816734 5.600447 6.645083 8.327416 9.339350 44 H 7.239611 8.323977 3.672051 4.670919 7.088267 45 H 7.989388 6.720073 7.451817 9.301082 11.178753 46 H 5.514458 4.931997 4.326720 5.982564 9.464899 47 H 9.719783 8.518045 8.804422 10.736531 13.278702 48 H 7.830872 7.208540 6.397939 8.050641 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216490 0.000000 43 H 10.468839 7.588582 0.000000 44 H 5.794842 4.163030 9.281448 0.000000 45 H 11.648710 9.217468 2.264310 10.098740 0.000000 46 H 8.457021 7.930452 4.785619 7.373310 4.294283 47 H 13.193135 11.100760 4.711443 11.255801 2.455789 48 H 10.499113 10.081486 6.340755 8.908979 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757868 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983758379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3129 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1450 728. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 -0.000001363 -0.000000777 2 9 0.000000180 -0.000001192 -0.000000190 3 9 -0.000000066 0.000000354 -0.000000173 4 8 -0.000000045 0.000000640 0.000000340 5 7 -0.000000182 -0.000000275 0.000001376 6 7 0.000000024 -0.000000128 -0.000000556 7 7 -0.000000162 0.000000029 0.000001610 8 7 -0.000000284 -0.000000874 0.000002442 9 7 -0.000000270 0.000001330 0.000000125 10 6 -0.000000127 0.000000008 -0.000000049 11 6 0.000000124 -0.000000314 -0.000000844 12 6 0.000000070 -0.000000741 0.000000574 13 6 -0.000000028 0.000000036 0.000000116 14 6 0.000000017 0.000000539 -0.000001206 15 6 0.000000149 -0.000000314 -0.000000875 16 6 0.000000175 -0.000000384 -0.000000547 17 6 -0.000000037 0.000000757 0.000000195 18 6 0.000000270 -0.000000370 -0.000000607 19 6 -0.000000060 -0.000000437 -0.000000335 20 6 -0.000000037 0.000000881 0.000000024 21 6 -0.000000171 -0.000000857 0.000001613 22 6 0.000000100 -0.000001149 -0.000000876 23 6 0.000000015 0.000000211 0.000000187 24 6 0.000000012 -0.000000063 -0.000000514 25 6 -0.000000032 0.000000088 0.000002182 26 6 -0.000000068 -0.000000373 -0.000000609 27 6 -0.000000076 0.000000583 -0.000000096 28 6 0.000000027 -0.000000064 -0.000000315 29 6 -0.000000323 0.000001033 -0.000000227 30 6 -0.000000214 0.000000618 -0.000000067 31 6 0.000000416 0.000001268 -0.000000302 32 1 0.000000182 -0.000000672 -0.000000929 33 1 0.000000031 -0.000000663 0.000000608 34 1 0.000000100 -0.000001110 0.000000388 35 1 0.000000015 0.000000889 -0.000001090 36 1 0.000000083 0.000000623 -0.000001305 37 1 0.000000180 0.000000277 -0.000001842 38 1 -0.000000184 0.000000664 0.000000742 39 1 -0.000000193 0.000001218 0.000000222 40 1 0.000000169 -0.000000868 -0.000000363 41 1 -0.000000173 0.000001393 0.000000168 42 1 0.000000045 -0.000001442 0.000001411 43 1 0.000000248 -0.000001598 -0.000000865 44 1 -0.000000358 0.000000496 0.000002643 45 1 0.000000213 -0.000000931 -0.000000755 46 1 -0.000000069 0.000000929 -0.000000201 47 1 0.000000149 -0.000000280 -0.000000486 48 1 -0.000000139 0.000001597 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002643 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000065 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -1.77D-11 DEPred=-5.82D-12 R= 3.05D+00 Trust test= 3.05D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-7.96940949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94493 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 -0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12261 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 -0.00000 0.00000 -0.00001 -0.00001 -2.79618 D6 -0.71618 -0.00000 0.00000 -0.00001 -0.00001 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00001 -0.00001 1.40694 D8 3.10188 0.00000 0.00000 -0.00002 -0.00002 3.10187 D9 0.00170 0.00000 0.00000 0.00001 0.00001 0.00170 D10 -0.99421 -0.00000 0.00000 -0.00002 -0.00002 -0.99423 D11 1.08934 -0.00000 0.00000 -0.00002 -0.00002 1.08932 D12 -3.13122 -0.00000 0.00000 -0.00002 -0.00002 -3.13124 D13 2.09612 -0.00000 0.00000 -0.00004 -0.00004 2.09608 D14 -2.10351 -0.00000 0.00000 -0.00004 -0.00004 -2.10355 D15 -0.04089 -0.00000 0.00000 -0.00004 -0.00004 -0.04093 D16 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D17 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D18 -3.10160 0.00000 0.00000 0.00002 0.00002 -3.10158 D19 0.04681 0.00000 0.00000 0.00002 0.00002 0.04683 D20 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D21 -3.12479 0.00000 0.00000 0.00000 0.00000 -3.12479 D22 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D24 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D26 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D27 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D30 -0.90733 -0.00000 0.00000 -0.00002 -0.00002 -0.90735 D31 1.25611 -0.00000 0.00000 -0.00002 -0.00002 1.25609 D32 -2.97754 -0.00000 0.00000 -0.00002 -0.00002 -2.97756 D33 -2.97794 -0.00000 0.00000 -0.00002 -0.00002 -2.97796 D34 -0.81450 -0.00000 0.00000 -0.00002 -0.00002 -0.81452 D35 1.23504 -0.00000 0.00000 -0.00002 -0.00002 1.23502 D36 1.18914 -0.00000 0.00000 -0.00002 -0.00002 1.18912 D37 -2.93061 -0.00000 0.00000 -0.00002 -0.00002 -2.93063 D38 -0.88107 -0.00000 0.00000 -0.00002 -0.00002 -0.88109 D39 1.17209 0.00000 0.00000 0.00001 0.00001 1.17211 D40 -0.91222 -0.00000 0.00000 0.00001 0.00001 -0.91221 D41 -3.01296 -0.00000 0.00000 0.00001 0.00001 -3.01295 D42 -3.05994 0.00000 0.00000 0.00001 0.00001 -3.05993 D43 1.13893 0.00000 0.00000 0.00001 0.00001 1.13894 D44 -0.96180 0.00000 0.00000 0.00001 0.00001 -0.96180 D45 -0.95516 0.00000 0.00000 0.00001 0.00001 -0.95515 D46 -3.03948 -0.00000 0.00000 0.00001 0.00001 -3.03946 D47 1.14297 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0.00000 -0.00006 -0.00006 -2.17806 D66 0.93885 -0.00000 0.00000 -0.00006 -0.00006 0.93878 D67 -0.10802 -0.00000 0.00000 -0.00006 -0.00006 -0.10807 D68 3.00884 -0.00000 0.00000 -0.00006 -0.00006 3.00878 D69 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D70 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D71 3.13635 -0.00000 0.00000 0.00000 0.00000 3.13635 D72 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D73 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12895 -0.00000 0.00000 -0.00000 -0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D78 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 -0.00000 0.00000 -0.00001 -0.00001 -3.13457 D87 3.13829 0.00000 0.00000 0.00001 0.00001 3.13830 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -3.03796 -0.00000 0.00000 -0.00005 -0.00005 -3.03801 D90 0.10441 -0.00000 0.00000 -0.00005 -0.00005 0.10435 D91 0.10928 -0.00000 0.00000 -0.00006 -0.00006 0.10922 D92 -3.03154 -0.00000 0.00000 -0.00007 -0.00007 -3.03161 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 -0.00000 0.00000 -0.00001 -0.00001 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00001 -0.00001 -3.12840 D105 3.13683 0.00000 0.00000 0.00001 0.00001 3.13684 D106 -0.00276 0.00000 0.00000 0.00001 0.00001 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00242 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00671 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000523 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-5.588423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742534 -1.721160 2.571837 2 9 0 -3.563319 -1.081537 1.750236 3 9 0 -7.003116 -1.086653 -1.416529 4 8 0 -0.861104 0.263079 -1.266378 5 7 0 -2.108850 2.032593 0.713325 6 7 0 1.543396 -1.030761 0.240098 7 7 0 -1.804731 2.730472 -0.400451 8 7 0 -3.488088 3.731821 0.714556 9 7 0 8.626494 0.976450 -1.667344 10 6 0 -1.548775 -0.219127 -0.143062 11 6 0 -0.888375 -1.573906 0.260461 12 6 0 -1.411910 0.799756 1.011184 13 6 0 -3.027566 -0.455738 -0.472385 14 6 0 -0.801895 -2.522811 -0.936007 15 6 0 0.473219 -1.396998 0.874668 16 6 0 -3.961896 -0.872456 0.475483 17 6 0 -3.506004 -0.265201 -1.770085 18 6 0 2.642931 -0.977208 1.065333 19 6 0 -5.298919 -1.091125 0.190622 20 6 0 -4.839328 -0.472327 -2.107418 21 6 0 -3.115205 2.640358 1.360394 22 6 0 2.394480 -1.318990 2.371424 23 6 0 -5.715820 -0.882109 -1.115333 24 6 0 3.936066 -0.568143 0.499402 25 6 0 -2.661536 3.737629 -0.355402 26 6 0 5.118854 -0.608991 1.251269 27 6 0 3.995145 -0.122814 -0.828493 28 6 0 6.325111 -0.212450 0.699460 29 6 0 5.197031 0.275351 -1.390902 30 6 0 6.371572 0.233968 -0.628637 31 6 0 7.614867 0.643361 -1.202067 32 1 0 -1.536523 -2.017171 1.023375 33 1 0 -0.351259 1.024887 1.150508 34 1 0 -1.821733 0.405566 1.941246 35 1 0 -0.139609 -2.106692 -1.696439 36 1 0 -1.790412 -2.680049 -1.375176 37 1 0 -0.406675 -3.491352 -0.618894 38 1 0 -1.041937 1.220553 -1.327583 39 1 0 -2.795715 0.047182 -2.527368 40 1 0 -5.987948 -1.412796 0.962278 41 1 0 -5.199536 -0.321563 -3.118727 42 1 0 -3.531640 2.262099 2.283766 43 1 0 3.077082 -1.351308 3.208482 44 1 0 -2.680856 4.500128 -1.121848 45 1 0 5.103973 -0.961034 2.277643 46 1 0 3.079705 -0.093716 -1.408950 47 1 0 7.235638 -0.248618 1.288018 48 1 0 5.233778 0.620366 -2.418814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429957 0.000000 3 F 8.735260 4.675536 0.000000 4 O 4.608770 4.267309 6.290361 0.000000 5 N 5.067062 3.590051 6.182218 2.933816 0.000000 6 N 2.560281 5.325565 8.705769 3.118512 4.790301 7 N 5.927908 4.716938 6.528864 2.779981 1.349082 8 N 7.147213 4.924094 6.333612 4.780933 2.188533 9 N 9.349042 12.826017 15.767182 9.522824 11.046747 10 C 3.857056 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101158 6.359227 2.388827 3.834250 12 C 3.665009 2.951952 6.380746 2.403893 1.447180 13 C 5.008217 2.370380 4.134545 2.416750 2.905467 14 C 3.915722 4.113227 6.383463 2.806036 5.017981 15 C 1.748713 4.142437 7.825695 3.019992 4.295952 16 C 5.219834 1.351878 3.588121 3.733421 3.453933 17 C 6.246774 3.614187 3.609651 2.743774 3.660494 18 C 2.536637 6.244800 9.960816 4.387875 5.635799 19 C 6.524285 2.333409 2.342487 4.863221 4.495261 20 C 7.390007 4.108629 2.353020 4.132123 4.656901 21 C 5.947486 3.768990 6.059519 4.199091 1.341949 22 C 1.711967 5.994800 10.134958 5.131800 5.853407 23 C 7.483954 3.589501 1.337793 4.990245 4.984949 24 C 3.977823 7.620298 11.117794 5.178971 6.584117 25 C 7.067871 5.335849 6.576397 4.017951 2.086813 26 C 4.704571 8.709328 12.421251 6.546674 7.714081 27 C 4.969551 8.043592 11.056063 4.891197 6.654452 28 C 6.078418 9.982009 13.523435 7.465409 8.727663 29 C 6.287440 9.404873 12.275964 6.059426 7.803304 30 C 6.763995 10.300080 13.462804 7.260796 8.772312 31 C 8.189156 11.689449 14.721562 8.484741 10.007465 32 H 2.771184 2.347689 6.058271 3.301318 4.101740 33 H 3.279838 3.887676 7.436094 2.584886 2.072613 34 H 3.390587 2.298060 6.352016 3.351413 2.058505 35 H 4.375500 4.965109 6.944535 2.514224 5.178663 36 H 4.786878 3.932765 5.450955 3.088277 5.164517 37 H 3.825576 4.624326 7.066246 3.836860 5.931793 38 H 5.200337 4.596733 6.392712 0.976321 2.441929 39 H 6.453537 4.490114 4.496862 2.319359 3.862089 40 H 6.927132 2.570882 2.606849 5.836095 5.194236 41 H 8.345634 5.192453 2.595331 4.753420 5.457016 42 H 5.849607 3.386083 6.079266 4.871485 2.131499 43 H 2.447901 6.803983 11.093744 6.175752 6.676112 44 H 8.004208 6.338974 7.069717 4.613564 3.127904 45 H 4.436946 8.684160 12.658764 7.045614 7.964528 46 H 4.894651 7.421995 10.131597 3.959495 5.995526 47 H 6.780632 10.840889 14.517541 8.505528 9.636060 48 H 7.110599 9.882630 12.395970 6.213159 8.106717 6 7 8 9 10 6 N 0.000000 7 N 5.076134 0.000000 8 N 6.944287 2.253803 0.000000 9 N 7.605097 10.653265 12.650241 0.000000 10 C 3.219796 2.971851 4.484019 10.358037 0.000000 11 C 2.491773 4.450189 5.925828 10.037603 1.560252 12 C 3.560787 2.423776 3.604928 10.391116 1.545683 13 C 4.661757 3.413567 4.376821 11.802381 1.533382 14 C 3.018250 5.374894 7.004314 10.083363 2.548246 15 C 1.296953 4.883748 6.482466 8.864026 2.551787 16 C 5.512595 4.289722 4.634762 12.902624 2.575381 17 C 5.488475 3.707328 4.706373 12.196300 2.545598 18 C 1.375812 5.973032 7.738694 6.862021 4.427788 19 C 6.842760 5.211844 5.178264 14.200142 3.864622 20 C 6.823625 4.730797 5.240634 13.550682 3.840644 21 C 6.036120 2.196825 1.321907 12.239415 3.590367 22 C 2.312999 6.458700 7.928461 7.772946 4.804331 23 C 7.386170 5.372003 5.440555 14.472765 4.330025 24 C 2.450739 6.681867 8.582193 5.392650 5.533358 25 C 6.385422 1.323068 1.352048 11.694653 4.115730 26 C 3.739552 7.862329 9.654540 4.830680 6.823007 27 C 2.824416 6.477887 8.557919 4.833368 5.586962 28 C 4.872930 8.715786 10.576217 3.508790 7.918837 29 C 4.208935 7.485538 9.581827 3.511293 6.878046 30 C 5.066115 8.551990 10.547607 2.591306 7.948143 31 C 6.461059 9.681294 11.682792 1.162248 9.264865 32 H 3.327526 4.963802 6.079052 10.931086 2.143289 33 H 2.940111 2.725267 4.166202 9.409712 2.157530 34 H 4.034977 3.299852 3.917331 11.068572 2.192963 35 H 2.782142 5.277346 7.149367 9.292533 2.821637 36 H 4.055064 5.497639 6.954219 11.043880 2.762722 37 H 3.255020 6.380703 7.965389 10.132060 3.498324 38 H 3.769614 1.929063 4.057148 9.677478 1.932008 39 H 5.258205 3.564530 4.956412 11.492172 2.703830 40 H 7.575529 6.043427 5.725186 15.040123 4.727883 41 H 7.566493 5.313064 5.835498 13.962466 4.710959 42 H 6.385569 3.225927 2.150441 12.848516 3.997214 43 H 3.356522 7.315560 8.669447 7.745199 5.823506 44 H 7.091540 2.102306 2.148093 11.856223 4.950858 45 H 4.102945 8.278260 9.914113 5.632488 7.118237 46 H 2.440831 5.731563 7.891762 5.654988 4.800107 47 H 5.840505 9.667170 11.452993 3.488473 8.900268 48 H 4.838900 7.620167 9.775996 3.493139 7.203251 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527368 0.000000 14 C 1.529522 3.899119 3.072677 0.000000 15 C 1.504156 2.897944 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834263 4.483831 17 C 3.561994 3.640717 1.396149 3.620040 4.910183 18 C 3.670694 4.427446 5.898393 4.273299 2.218158 19 C 4.437437 4.399726 2.449967 4.852034 5.820572 20 C 4.736070 4.805316 2.440510 4.677344 6.162062 21 C 4.891691 2.531990 3.598969 6.105995 5.423372 22 C 3.911302 4.563764 6.183124 4.754482 2.436720 23 C 5.067111 5.086687 2.796763 5.183697 6.521458 24 C 4.933952 5.543818 7.032010 5.322538 3.580381 25 C 5.633452 3.472783 4.210937 6.556559 6.140371 26 C 6.164378 6.685289 8.328182 6.595616 4.727018 27 C 5.209632 5.785482 7.039611 5.364993 4.114397 28 C 7.353956 7.809176 9.428943 7.668556 5.973147 29 C 6.571067 7.051463 8.307957 6.635040 5.499450 30 C 7.534304 7.974442 9.425704 7.691095 6.301629 31 C 8.908445 9.295464 10.723891 8.996518 7.712265 32 H 1.094813 2.819708 2.626515 2.152796 2.108504 33 H 2.799000 1.093196 3.462463 4.140384 2.573204 34 H 2.759439 1.090117 2.832224 4.230136 3.107030 35 H 2.161937 4.171021 3.544609 1.090888 2.736753 36 H 2.170837 4.236393 2.700581 1.093050 3.439774 37 H 2.163770 4.699070 4.013164 1.093083 2.718687 38 H 3.217836 2.404950 2.735697 3.771436 3.741281 39 H 3.746714 3.873324 2.128295 3.621134 4.934109 40 H 5.150159 5.083099 3.426088 5.633006 6.461780 41 H 5.619020 5.714861 3.426162 5.380428 7.020251 42 H 5.078931 2.872484 3.903473 6.380737 5.604770 43 H 4.946233 5.441162 7.184535 5.796177 3.496981 44 H 6.482103 4.455649 5.010252 7.272325 6.979281 45 H 6.352391 6.867389 8.598831 6.902607 4.858218 46 H 4.552313 5.179763 6.189262 4.603368 3.702326 47 H 8.295291 8.715264 10.415146 8.644084 6.871677 48 H 7.033783 7.480792 8.555489 6.964742 6.130228 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631940 6.808520 0.000000 19 C 1.384411 2.782277 7.990687 0.000000 20 C 2.757057 1.390845 8.142816 2.423864 0.000000 21 C 3.720190 4.288927 6.806613 4.478944 4.968614 22 C 6.648119 7.285483 1.372740 7.999762 8.550136 23 C 2.367919 2.385910 8.639043 1.386727 1.385782 24 C 7.903858 7.786318 1.469629 9.254934 9.154902 25 C 4.861500 4.328637 7.237786 5.529086 5.053322 26 C 9.117635 9.145214 2.510049 10.482720 10.510225 27 C 8.097951 7.561356 2.478921 9.399779 8.933405 28 C 10.310591 10.136678 3.778514 11.668293 11.514808 29 C 9.417366 8.728046 3.758380 10.702029 10.089644 30 C 10.451019 9.955831 4.270742 11.774014 11.330045 31 C 11.795478 11.172372 5.699780 13.103965 12.536802 32 H 2.737333 3.840791 4.307101 3.963164 4.805927 33 H 4.134279 4.488497 3.602889 5.466098 5.744432 34 H 2.891729 4.130457 4.755262 4.170802 5.125256 35 H 4.566230 3.837855 4.079908 5.586668 4.992736 36 H 3.377524 2.988428 5.339503 4.157646 3.834854 37 H 4.549271 4.619430 4.296236 5.509125 5.565845 38 H 4.019688 2.911167 4.912684 5.076484 4.230149 39 H 3.350049 1.084237 6.598163 3.866425 2.150024 40 H 2.152632 3.865596 8.642478 1.083369 3.409816 41 H 3.841039 2.165656 8.912942 3.399102 1.084079 42 H 3.644234 4.777197 7.078348 4.329970 5.335694 43 H 7.566094 8.324828 2.218450 8.906883 9.576061 44 H 5.749538 4.879492 7.945293 6.311810 5.509597 45 H 9.243679 9.539391 2.743480 10.610973 10.878273 46 H 7.330870 6.597831 2.663345 8.588061 7.958787 47 H 11.244294 11.168488 4.655468 12.610679 12.545272 48 H 9.755300 8.808454 4.626447 10.985266 10.136983 21 22 23 24 25 21 C 0.000000 22 C 6.859682 0.000000 23 C 5.029930 8.838851 0.000000 24 C 7.794627 2.538646 9.791059 0.000000 25 C 2.086570 7.652991 5.590002 7.924564 0.000000 26 C 8.852677 3.030026 11.093491 1.402127 9.055880 27 C 7.936210 3.772590 9.744827 1.401826 7.709619 28 C 9.884074 4.412455 12.195324 2.423650 9.872977 29 C 9.069518 4.954928 10.977521 2.423792 8.649664 30 C 9.987286 5.218171 12.148561 2.801347 9.692643 31 C 11.211095 6.623678 13.417966 4.230404 10.765491 32 H 4.929340 4.213961 4.830007 5.685372 6.023653 33 H 3.208301 3.810967 6.127739 4.619831 3.868348 34 H 2.646650 4.575543 5.115144 6.014921 4.133099 35 H 6.382232 4.856911 5.738590 4.878522 6.504966 36 H 6.127410 5.779516 4.325382 6.384884 6.556324 37 H 6.989391 4.637631 5.936465 5.353049 7.577070 38 H 3.679607 5.651628 5.129465 5.596233 3.147047 39 H 4.684158 7.266547 3.374083 7.406540 4.284255 40 H 4.983895 8.500563 2.161516 9.970644 6.271218 41 H 5.760203 9.423677 2.143443 9.829084 5.527608 42 H 1.081255 6.924650 5.119625 8.182961 3.146343 43 H 7.595606 1.080581 9.809722 2.947933 8.457557 44 H 3.131922 8.474911 6.178958 8.491141 1.081304 45 H 9.020324 2.734645 11.339596 2.163449 9.450581 46 H 7.315827 4.032624 8.835668 2.144818 6.982192 47 H 10.746691 5.075064 13.187785 3.407519 10.795603 48 H 9.384471 5.896532 11.128800 3.407726 8.735615 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400824 0.000000 31 C 3.717167 3.718732 2.451874 2.452962 1.429059 32 H 6.806536 6.133299 8.072622 7.511666 8.386580 33 H 5.709802 4.911710 6.805025 6.148503 6.999097 34 H 7.048201 6.464265 8.264082 7.770664 8.588597 35 H 6.211563 4.667472 7.149901 5.852111 7.001026 36 H 7.676291 6.349094 8.732404 7.586765 8.698667 37 H 6.506688 5.546801 7.603039 6.795997 7.734516 38 H 6.924815 5.236977 7.774047 6.310479 7.511457 39 H 8.794831 7.002203 9.678290 8.076361 9.363718 40 H 11.139598 10.224141 12.374220 11.553832 12.569827 41 H 11.209311 9.477702 12.141167 10.556054 11.849038 42 H 9.172799 8.486840 10.285376 9.676778 10.519933 43 H 2.924132 4.318472 4.259329 5.319261 5.300023 44 H 9.621344 8.125678 10.326325 8.943278 10.019472 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156064 31 32 33 34 35 31 C 0.000000 32 H 9.786672 0.000000 33 H 8.315007 3.267281 0.000000 34 H 9.949191 2.606431 1.780764 0.000000 35 H 8.242517 3.058884 4.237534 4.730089 0.000000 36 H 9.976688 2.501382 4.709224 4.529973 1.776824 37 H 9.043289 2.479277 4.850801 4.872646 1.774742 38 H 8.676933 4.031684 2.579973 3.457967 3.467104 39 H 10.511521 4.295916 4.523057 4.587548 3.519164 40 H 13.926548 4.492681 6.144102 4.649964 6.461682 41 H 12.992828 5.783577 6.598870 6.127120 5.550897 42 H 11.790503 4.886842 3.595802 2.547119 6.814268 43 H 6.634994 5.148146 4.651352 5.356387 5.914047 44 H 10.994681 6.956053 4.761085 5.185179 7.101983 45 H 4.581163 6.839941 5.913871 7.067260 6.678399 46 H 4.599324 5.561065 4.424207 5.957952 3.807716 47 H 2.672072 8.952576 7.694266 9.104430 8.170293 48 H 2.674058 8.040040 6.640507 8.296777 6.068934 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972050 4.807062 0.000000 39 H 3.126655 4.676645 2.427348 0.000000 40 H 4.968795 6.162070 6.053182 4.949699 0.000000 41 H 4.497172 6.266438 4.782462 2.502805 4.297324 42 H 6.390974 7.161916 4.508356 5.347378 4.613527 43 H 6.816742 5.600460 6.645049 8.327394 9.339377 44 H 7.239614 8.323979 3.672056 4.670911 7.088238 45 H 7.989409 6.720095 7.451791 9.301059 11.178773 46 H 5.514372 4.931832 4.326876 5.982580 9.464936 47 H 9.719776 8.518016 8.804436 10.736513 13.278729 48 H 7.830784 7.208374 6.398095 8.050657 11.895069 41 42 43 44 45 41 H 0.000000 42 H 6.216440 0.000000 43 H 10.468827 7.588610 0.000000 44 H 5.794824 4.163030 9.281428 0.000000 45 H 11.648692 9.217507 2.264302 10.098732 0.000000 46 H 8.457014 7.930693 4.785626 7.373594 4.294284 47 H 13.193115 11.100878 4.711443 11.255883 2.455787 48 H 10.499102 10.081770 6.340764 8.909327 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757890 0.0627437 0.0597816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6966791985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000003 -0.000003 Rot= 1.000000 0.000002 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3213 2898. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 -0.000001366 -0.000001247 2 9 0.000000145 -0.000001108 -0.000000523 3 9 0.000000061 0.000000365 -0.000000026 4 8 -0.000000184 0.000000562 0.000000008 5 7 -0.000000294 -0.000000974 0.000001420 6 7 0.000000345 0.000000142 -0.000000782 7 7 0.000000130 0.000000253 0.000001547 8 7 0.000000051 -0.000000293 0.000002212 9 7 0.000000046 0.000001482 -0.000000038 10 6 0.000000173 -0.000000125 0.000000215 11 6 -0.000000114 0.000000125 -0.000000586 12 6 -0.000000082 -0.000000437 0.000000540 13 6 -0.000000035 0.000000155 -0.000000341 14 6 0.000000253 0.000000231 -0.000001443 15 6 0.000000074 -0.000000832 -0.000000313 16 6 -0.000000271 -0.000000699 0.000000302 17 6 -0.000000066 0.000000736 0.000000143 18 6 -0.000000310 -0.000000588 -0.000000798 19 6 0.000000489 -0.000000363 0.000000066 20 6 -0.000000301 0.000000811 0.000000193 21 6 0.000000226 -0.000001086 0.000001756 22 6 0.000000433 -0.000001172 -0.000000578 23 6 -0.000000089 0.000000379 -0.000000616 24 6 0.000000233 -0.000000004 -0.000000434 25 6 -0.000000839 0.000000082 0.000002261 26 6 0.000000370 -0.000000439 -0.000000535 27 6 -0.000000027 0.000000838 -0.000000533 28 6 0.000000072 -0.000000019 -0.000000423 29 6 0.000000188 0.000001034 0.000000050 30 6 0.000000167 0.000000830 -0.000000495 31 6 -0.000000940 0.000000806 0.000000377 32 1 0.000000183 -0.000000596 -0.000001011 33 1 -0.000000051 -0.000000606 0.000000686 34 1 0.000000078 -0.000001281 0.000000326 35 1 0.000000017 0.000000947 -0.000001062 36 1 0.000000065 0.000000678 -0.000001260 37 1 0.000000107 0.000000384 -0.000001763 38 1 -0.000000073 0.000000672 0.000000843 39 1 -0.000000089 0.000001194 0.000000274 40 1 0.000000060 -0.000000890 -0.000000399 41 1 -0.000000189 0.000001390 0.000000172 42 1 -0.000000035 -0.000001395 0.000001461 43 1 0.000000304 -0.000001497 -0.000000858 44 1 -0.000000231 0.000000379 0.000002605 45 1 0.000000131 -0.000000950 -0.000000807 46 1 -0.000000076 0.000000923 -0.000000144 47 1 0.000000013 -0.000000283 -0.000000562 48 1 -0.000000236 0.000001608 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000000752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000722 RMS 0.000000101 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= 4.05D-11 DEPred=-5.59D-11 R=-7.24D-01 Trust test=-7.24D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.45734997D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46475 0.53525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 -0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 -0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 -0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 -0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 -0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 -0.00000 0.00000 -0.00000 1.93251 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 -0.00000 0.00000 1.85584 A18 1.91900 -0.00000 -0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 -0.00000 0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 -0.00000 -0.00000 -0.00000 1.87442 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94493 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 -0.00000 -0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 -0.00000 0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 -0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 -0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 -0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11054 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 -0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 -0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 -0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 -0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 -0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 -0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 -0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 -0.00000 0.00000 2.10812 A59 2.25253 0.00000 -0.00000 0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 -0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 -0.00000 0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 -0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 -0.00000 0.00000 2.07355 A72 2.10878 -0.00000 -0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.498568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721233 2.571822 2 9 0 -3.563307 -1.081519 1.750251 3 9 0 -7.003141 -1.086619 -1.416474 4 8 0 -0.861108 0.263029 -1.266410 5 7 0 -2.108803 2.032587 0.713285 6 7 0 1.543384 -1.030778 0.240097 7 7 0 -1.804689 2.730444 -0.400507 8 7 0 -3.487992 3.731856 0.714523 9 7 0 8.626456 0.976572 -1.667295 10 6 0 -1.548773 -0.219152 -0.143079 11 6 0 -0.888386 -1.573934 0.260455 12 6 0 -1.411884 0.799742 1.011153 13 6 0 -3.027571 -0.455750 -0.472383 14 6 0 -0.801915 -2.522850 -0.936006 15 6 0 0.473210 -1.397036 0.874661 16 6 0 -3.961895 -0.872446 0.475500 17 6 0 -3.506021 -0.265219 -1.770080 18 6 0 2.642919 -0.977236 1.065331 19 6 0 -5.298924 -1.091099 0.190656 20 6 0 -4.839353 -0.472330 -2.107395 21 6 0 -3.115126 2.640392 1.360369 22 6 0 2.394473 -1.319049 2.371414 23 6 0 -5.715838 -0.882090 -1.115296 24 6 0 3.936050 -0.568144 0.499409 25 6 0 -2.661466 3.737624 -0.355455 26 6 0 5.118842 -0.609021 1.251267 27 6 0 3.995119 -0.122756 -0.828468 28 6 0 6.325094 -0.212449 0.699468 29 6 0 5.196999 0.275440 -1.390866 30 6 0 6.371544 0.234029 -0.628609 31 6 0 7.614834 0.643455 -1.202027 32 1 0 -1.536538 -2.017187 1.023372 33 1 0 -0.351227 1.024856 1.150468 34 1 0 -1.821707 0.405568 1.941222 35 1 0 -0.139619 -2.106746 -1.696438 36 1 0 -1.790432 -2.680078 -1.375177 37 1 0 -0.406710 -3.491394 -0.618883 38 1 0 -1.041928 1.220506 -1.327623 39 1 0 -2.795736 0.047146 -2.527374 40 1 0 -5.987950 -1.412753 0.962324 41 1 0 -5.199570 -0.321572 -3.118702 42 1 0 -3.531550 2.262159 2.283756 43 1 0 3.077077 -1.351377 3.208470 44 1 0 -2.680781 4.500112 -1.121913 45 1 0 5.103968 -0.961111 2.277625 46 1 0 3.079675 -0.093636 -1.408918 47 1 0 7.235625 -0.248639 1.288020 48 1 0 5.233739 0.620501 -2.418762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608794 4.267309 6.290360 0.000000 5 N 5.067093 3.590061 6.182221 2.933816 0.000000 6 N 2.560281 5.325545 8.705770 3.118506 4.790259 7 N 5.927941 4.716943 6.528863 2.779976 1.349082 8 N 7.147241 4.924122 6.333649 4.780938 2.188533 9 N 9.349040 12.825976 15.767180 9.522800 11.046634 10 C 3.857072 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665038 2.951954 6.380744 2.403895 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905472 14 C 3.915707 4.113234 6.383480 2.806029 5.017981 15 C 1.748712 4.142424 7.825694 3.020001 4.295946 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246781 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244776 9.960813 4.387879 5.635765 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656903 21 C 5.947512 3.769018 6.059548 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131818 5.853406 23 C 7.483951 3.589501 1.337793 4.990244 4.984953 24 C 3.977823 7.620269 11.117793 5.178966 6.584056 25 C 7.067903 5.335864 6.576414 4.017951 2.086813 26 C 4.704571 8.709302 12.421248 6.546677 7.714038 27 C 4.969550 8.043557 11.056062 4.891172 6.654350 28 C 6.078417 9.981979 13.523433 7.465405 8.727600 29 C 6.287439 9.404835 12.275964 6.059399 7.803190 30 C 6.763993 10.300044 13.462803 7.260778 8.772217 31 C 8.189154 11.689410 14.721560 8.484720 10.007359 32 H 2.771180 2.347684 6.058263 3.301317 4.101745 33 H 3.279871 3.887674 7.436093 2.584891 2.072613 34 H 3.390612 2.298057 6.352007 3.351413 2.058505 35 H 4.375483 4.965118 6.944564 2.514221 5.178662 36 H 4.786866 3.932782 5.450977 3.088260 5.164518 37 H 3.825549 4.624327 7.066258 3.836856 5.931793 38 H 5.200364 4.596736 6.392713 0.976322 2.441927 39 H 6.453549 4.490114 4.496863 2.319357 3.862088 40 H 6.927121 2.570883 2.606848 5.836095 5.194244 41 H 8.345638 5.192454 2.595332 4.753419 5.457016 42 H 5.849629 3.386121 6.079305 4.871494 2.131499 43 H 2.447902 6.803964 11.093737 6.175773 6.676115 44 H 8.004241 6.338989 7.069732 4.613562 3.127905 45 H 4.436945 8.684139 12.658760 7.045626 7.964513 46 H 4.894650 7.421958 10.131597 3.959456 5.995405 47 H 6.780631 10.840861 14.517539 8.505528 9.636008 48 H 7.110598 9.882589 12.395970 6.213121 8.106580 6 7 8 9 10 6 N 0.000000 7 N 5.076096 0.000000 8 N 6.944242 2.253803 0.000000 9 N 7.605097 10.653150 12.650079 0.000000 10 C 3.219781 2.971848 4.484029 10.358005 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560749 2.423776 3.604928 10.391035 1.545683 13 C 4.661749 3.413566 4.376846 11.802359 1.533383 14 C 3.018265 5.374887 7.004328 10.083397 2.548246 15 C 1.296953 4.883745 6.482461 8.864026 2.551788 16 C 5.512584 4.289724 4.634793 12.902597 2.575382 17 C 5.488477 3.707324 4.706398 12.196294 2.545599 18 C 1.375811 5.973005 7.738649 6.862019 4.427780 19 C 6.842753 5.211846 5.178301 14.200122 3.864622 20 C 6.823628 4.730793 5.240665 13.550683 3.840644 21 C 6.036075 2.196824 1.321908 12.239272 3.590377 22 C 2.313000 6.458708 7.928451 7.772943 4.804336 23 C 7.386169 5.372002 5.440591 14.472758 4.330026 24 C 2.450739 6.681812 8.582113 5.392649 5.533341 25 C 6.385381 1.323068 1.352047 11.694508 4.115734 26 C 3.739551 7.862294 9.654476 4.830679 6.822997 27 C 2.824418 6.477783 8.557792 4.833367 5.586930 28 C 4.872929 8.715729 10.576126 3.508789 7.918820 29 C 4.208937 7.485419 9.581678 3.511291 6.878011 30 C 5.066115 8.551895 10.547477 2.591305 7.948116 31 C 6.461059 9.681186 11.682643 1.162248 9.264834 32 H 3.327528 4.963802 6.079067 10.931089 2.143289 33 H 2.940061 2.725271 4.166196 9.409618 2.157530 34 H 4.034941 3.299853 3.917332 11.068493 2.192961 35 H 2.782153 5.277338 7.149378 9.292565 2.821639 36 H 4.055074 5.497629 6.954240 11.043911 2.762719 37 H 3.255049 6.380697 7.965401 10.132125 3.498323 38 H 3.769596 1.929057 4.057151 9.677423 1.932008 39 H 5.258210 3.564522 4.956430 11.492173 2.703829 40 H 7.575520 6.043431 5.725224 15.040100 4.727884 41 H 7.566500 5.313059 5.835528 13.962476 4.710960 42 H 6.385525 3.225927 2.150441 12.848371 3.997229 43 H 3.356522 7.315574 8.669438 7.745194 5.823513 44 H 7.091500 2.102306 2.148093 11.856069 4.950860 45 H 4.102942 8.278256 9.914082 5.632488 7.118236 46 H 2.440834 5.731434 7.891619 5.654987 4.800066 47 H 5.840504 9.667126 11.452912 3.488472 8.900256 48 H 4.838902 7.620019 9.775818 3.493138 7.203209 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072685 0.000000 15 C 1.504156 2.897937 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834275 4.483825 17 C 3.561996 3.640715 1.396149 3.620051 4.910187 18 C 3.670694 4.427416 5.898387 4.273307 2.218158 19 C 4.437437 4.399725 2.449967 4.852049 5.820567 20 C 4.736072 4.805315 2.440510 4.677359 6.162066 21 C 4.891699 2.531991 3.598992 6.106010 5.423365 22 C 3.911302 4.563764 6.183125 4.754478 2.436720 23 C 5.067113 5.086685 2.796763 5.183713 6.521458 24 C 4.933953 5.543770 7.032000 5.322556 3.580382 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164378 6.685256 8.328175 6.595625 4.727017 27 C 5.209635 5.785403 7.039592 5.365030 4.114399 28 C 7.353956 7.809129 9.428933 7.668571 5.973147 29 C 6.571070 7.051377 8.307936 6.635081 5.499452 30 C 7.534305 7.974372 9.425687 7.691124 6.301630 31 C 8.908446 9.295387 10.723871 8.996550 7.712264 32 H 1.094813 2.819712 2.626509 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573194 34 H 2.759437 1.090117 2.832219 4.230136 3.107021 35 H 2.161937 4.171017 3.544625 1.090888 2.736750 36 H 2.170837 4.236392 2.700589 1.093050 3.439774 37 H 2.163770 4.699068 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633021 6.461774 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078944 2.872484 3.903502 6.380760 5.604762 43 H 4.946233 5.441165 7.184536 5.796172 3.496981 44 H 6.482103 4.455649 5.010261 7.272324 6.979278 45 H 6.352388 6.867378 8.598829 6.902601 4.858215 46 H 4.552318 5.179668 6.189238 4.603419 3.702329 47 H 8.295291 8.715226 10.415138 8.644094 6.871676 48 H 7.033788 7.480692 8.555463 6.964793 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631927 6.808523 0.000000 19 C 1.384410 2.782277 7.990676 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720220 4.288949 6.806568 4.478976 4.968640 22 C 6.648110 7.285490 1.372740 7.999752 8.550140 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903841 7.786318 1.469629 9.254921 9.154905 25 C 4.861516 4.328647 7.237751 5.529103 5.053335 26 C 9.117620 9.145217 2.510049 10.482707 10.510230 27 C 8.097928 7.561351 2.478921 9.399763 8.933406 28 C 10.310573 10.136680 3.778514 11.668278 11.514812 29 C 9.417341 8.728040 3.758380 10.702012 10.089645 30 C 10.450996 9.955828 4.270742 11.773997 11.330047 31 C 11.795453 11.172367 5.699779 13.103946 12.536803 32 H 2.737326 3.840785 4.307101 3.963156 4.805920 33 H 4.134278 4.488498 3.602851 5.466096 5.744433 34 H 2.891723 4.130451 4.755231 4.170795 5.125250 35 H 4.566247 3.837878 4.079912 5.586689 4.992764 36 H 3.377542 2.988434 5.339509 4.157668 3.834867 37 H 4.549276 4.619436 4.296255 5.509132 5.565855 38 H 4.019690 2.911169 4.912677 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642464 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644274 4.777224 7.078299 4.330013 5.335727 43 H 7.566084 8.324835 2.218450 8.906871 9.576064 44 H 5.749552 4.879500 7.945260 6.311826 5.509608 45 H 9.243668 9.539397 2.743479 10.610962 10.878278 46 H 7.330845 6.597823 2.663345 8.588044 7.958786 47 H 11.244277 11.168491 4.655468 12.610665 12.545276 48 H 9.755272 8.808445 4.626447 10.985247 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029960 8.838848 0.000000 24 C 7.794551 2.538646 9.791055 0.000000 25 C 2.086570 7.652991 5.590018 7.924496 0.000000 26 C 8.852616 3.030026 11.093488 1.402127 9.055831 27 C 7.936093 3.772589 9.744821 1.401826 7.709500 28 C 9.883989 4.412454 12.195320 2.423649 9.872902 29 C 9.069383 4.954927 10.977515 2.423792 8.649524 30 C 9.987168 5.218169 12.148555 2.801346 9.692526 31 C 11.210962 6.623675 13.417959 4.230403 10.765357 32 H 4.929356 4.213960 4.830000 5.685374 6.023659 33 H 3.208294 3.810967 6.127738 4.619769 3.868348 34 H 2.646650 4.575538 5.115136 6.014874 4.133100 35 H 6.382243 4.856904 5.738617 4.878536 6.504968 36 H 6.127432 5.779514 4.325403 6.384899 6.556327 37 H 6.989403 4.637627 5.936475 5.353086 7.577072 38 H 3.679610 5.651643 5.129467 5.596210 3.147046 39 H 4.684173 7.266559 3.374083 7.406547 4.284260 40 H 4.983928 8.500549 2.161516 9.970628 6.271237 41 H 5.760227 9.423684 2.143443 9.829093 5.527619 42 H 1.081255 6.924629 5.119665 8.182882 3.146343 43 H 7.595595 1.080581 9.809716 2.947932 8.457563 44 H 3.131922 8.474914 6.178973 8.491075 1.081304 45 H 9.020293 2.734644 11.339593 2.163449 9.450566 46 H 7.315696 4.032623 8.835662 2.144818 6.982051 47 H 10.746617 5.075064 13.187781 3.407519 10.795541 48 H 9.384313 5.896531 11.128794 3.407726 8.735443 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133303 8.072624 7.511671 8.386583 33 H 5.709761 4.911611 6.804968 6.148400 6.999013 34 H 7.048167 6.464191 8.264035 7.770584 8.588529 35 H 6.211566 4.667510 7.149912 5.852152 7.001052 36 H 7.676298 6.349125 8.732417 7.586800 8.698692 37 H 6.506709 5.546868 7.603073 6.796069 7.734572 38 H 6.924805 5.236921 7.774025 6.310417 7.511413 39 H 8.794841 7.002204 9.678298 8.076360 9.363721 40 H 11.139582 10.224123 12.374202 11.553812 12.569807 41 H 11.209321 9.477711 12.141179 10.556065 11.849048 42 H 9.172731 8.486725 10.285285 9.676646 10.519813 43 H 2.924131 4.318470 4.259327 5.319257 5.300019 44 H 9.621296 8.125556 10.326250 8.943132 10.019352 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314916 3.267283 0.000000 34 H 9.949116 2.606436 1.780764 0.000000 35 H 8.242547 3.058884 4.237521 4.730086 0.000000 36 H 9.976717 2.501384 4.709217 4.529976 1.776824 37 H 9.043351 2.479274 4.850794 4.872645 1.774743 38 H 8.676882 4.031684 2.579977 3.457966 3.467101 39 H 10.511522 4.295910 4.523059 4.587542 3.519185 40 H 13.926526 4.492676 6.144101 4.649958 6.461703 41 H 12.992839 5.783571 6.598872 6.127113 5.550927 42 H 11.790367 4.886864 3.595791 2.547121 6.814284 43 H 6.634989 5.148145 4.651357 5.356385 5.914038 44 H 10.994540 6.956056 4.761086 5.185180 7.101982 45 H 4.581163 6.839939 5.913857 7.067246 6.678388 46 H 4.599323 5.561070 4.424090 5.957867 3.807772 47 H 2.672071 8.952577 7.694221 9.104390 8.170298 48 H 2.674057 8.040046 6.640388 8.296685 6.068987 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126650 4.676649 2.427348 0.000000 40 H 4.968820 6.162078 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782463 2.502806 4.297323 42 H 6.391008 7.161935 4.508361 5.347398 4.613573 43 H 6.816738 5.600454 6.645068 8.327407 9.339360 44 H 7.239612 8.323978 3.672053 4.670914 7.088256 45 H 7.989403 6.720094 7.451799 9.301071 11.178758 46 H 5.514414 4.931915 4.326798 5.982576 9.464918 47 H 9.719785 8.518041 8.804422 10.736523 13.278711 48 H 7.830828 7.208461 6.398014 8.050653 11.895048 41 42 43 44 45 41 H 0.000000 42 H 6.216470 0.000000 43 H 10.468834 7.588589 0.000000 44 H 5.794833 4.163030 9.281437 0.000000 45 H 11.648702 9.217467 2.264303 10.098720 0.000000 46 H 8.457022 7.930568 4.785623 7.373449 4.294283 47 H 13.193126 11.100795 4.711442 11.255822 2.455788 48 H 10.499112 10.081618 6.340760 8.909143 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757878 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6976558103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3688 2951. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2146 1062. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000001407 -0.000000984 2 9 0.000000167 -0.000001167 -0.000000283 3 9 -0.000000010 0.000000363 -0.000000114 4 8 -0.000000131 0.000000621 0.000000206 5 7 -0.000000105 -0.000000514 0.000001275 6 7 0.000000058 -0.000000141 -0.000000619 7 7 -0.000000206 0.000000153 0.000001573 8 7 -0.000000258 -0.000000633 0.000002228 9 7 -0.000000141 0.000001368 0.000000060 10 6 0.000000066 -0.000000033 0.000000080 11 6 0.000000139 -0.000000197 -0.000000753 12 6 0.000000036 -0.000000636 0.000000563 13 6 0.000000036 0.000000103 -0.000000081 14 6 0.000000097 0.000000464 -0.000001292 15 6 0.000000100 -0.000000352 -0.000000687 16 6 0.000000059 -0.000000505 -0.000000146 17 6 -0.000000124 0.000000765 0.000000082 18 6 0.000000093 -0.000000423 -0.000000647 19 6 0.000000011 -0.000000421 -0.000000248 20 6 -0.000000114 0.000000847 0.000000104 21 6 -0.000000047 -0.000000889 0.000001702 22 6 0.000000217 -0.000001122 -0.000000747 23 6 -0.000000010 0.000000279 -0.000000129 24 6 0.000000069 -0.000000057 -0.000000500 25 6 -0.000000128 0.000000005 0.000002305 26 6 0.000000157 -0.000000375 -0.000000578 27 6 -0.000000040 0.000000674 -0.000000271 28 6 0.000000057 0.000000021 -0.000000550 29 6 0.000000025 0.000001043 -0.000000047 30 6 0.000000012 0.000000718 -0.000000226 31 6 -0.000000301 0.000001046 0.000000041 32 1 0.000000169 -0.000000674 -0.000000943 33 1 -0.000000016 -0.000000647 0.000000632 34 1 0.000000079 -0.000001170 0.000000367 35 1 0.000000002 0.000000900 -0.000001067 36 1 0.000000057 0.000000634 -0.000001304 37 1 0.000000157 0.000000297 -0.000001818 38 1 -0.000000134 0.000000670 0.000000789 39 1 -0.000000151 0.000001202 0.000000249 40 1 0.000000137 -0.000000878 -0.000000358 41 1 -0.000000164 0.000001387 0.000000197 42 1 -0.000000025 -0.000001456 0.000001511 43 1 0.000000269 -0.000001569 -0.000000864 44 1 -0.000000335 0.000000445 0.000002651 45 1 0.000000173 -0.000000958 -0.000000763 46 1 -0.000000098 0.000000928 -0.000000182 47 1 0.000000054 -0.000000292 -0.000000517 48 1 -0.000000198 0.000001588 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002651 RMS 0.000000727 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 0.000000025 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -4.05D-11 DEPred=-5.50D-11 R= 7.36D-01 Trust test= 7.36D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-9.24061300D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83243 0.16757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 0.00000 2.52806 R5 2.65051 0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 0.00000 2.92092 R18 2.89767 0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89038 0.00000 -0.00000 0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 -0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 0.00000 -0.00000 2.62832 R31 2.04891 -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 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.417640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721221 2.571825 2 9 0 -3.563309 -1.081524 1.750248 3 9 0 -7.003137 -1.086623 -1.416484 4 8 0 -0.861107 0.263037 -1.266404 5 7 0 -2.108812 2.032588 0.713292 6 7 0 1.543386 -1.030775 0.240097 7 7 0 -1.804695 2.730448 -0.400497 8 7 0 -3.488008 3.731850 0.714527 9 7 0 8.626461 0.976550 -1.667305 10 6 0 -1.548773 -0.219149 -0.143076 11 6 0 -0.888384 -1.573930 0.260457 12 6 0 -1.411889 0.799744 1.011159 13 6 0 -3.027570 -0.455749 -0.472384 14 6 0 -0.801911 -2.522844 -0.936006 15 6 0 0.473212 -1.397030 0.874662 16 6 0 -3.961895 -0.872449 0.475497 17 6 0 -3.506018 -0.265215 -1.770080 18 6 0 2.642922 -0.977231 1.065331 19 6 0 -5.298924 -1.091104 0.190650 20 6 0 -4.839348 -0.472328 -2.107399 21 6 0 -3.115140 2.640386 1.360372 22 6 0 2.394475 -1.319038 2.371416 23 6 0 -5.715835 -0.882093 -1.115303 24 6 0 3.936052 -0.568143 0.499407 25 6 0 -2.661476 3.737625 -0.355446 26 6 0 5.118844 -0.609014 1.251267 27 6 0 3.995123 -0.122766 -0.828473 28 6 0 6.325097 -0.212447 0.699466 29 6 0 5.197005 0.275425 -1.390873 30 6 0 6.371549 0.234019 -0.628614 31 6 0 7.614839 0.643439 -1.202035 32 1 0 -1.536535 -2.017185 1.023373 33 1 0 -0.351234 1.024861 1.150477 34 1 0 -1.821714 0.405567 1.941226 35 1 0 -0.139617 -2.106737 -1.696438 36 1 0 -1.790429 -2.680073 -1.375176 37 1 0 -0.406704 -3.491388 -0.618885 38 1 0 -1.041928 1.220514 -1.327615 39 1 0 -2.795732 0.047154 -2.527372 40 1 0 -5.987950 -1.412762 0.962315 41 1 0 -5.199564 -0.321567 -3.118706 42 1 0 -3.531567 2.262149 2.283756 43 1 0 3.077078 -1.351363 3.208473 44 1 0 -2.680791 4.500115 -1.121902 45 1 0 5.103969 -0.961096 2.277628 46 1 0 3.079680 -0.093651 -1.408924 47 1 0 7.235627 -0.248633 1.288019 48 1 0 5.233746 0.620477 -2.418772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429951 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608790 4.267309 6.290360 0.000000 5 N 5.067088 3.590061 6.182220 2.933815 0.000000 6 N 2.560281 5.325548 8.705770 3.118507 4.790267 7 N 5.927935 4.716944 6.528864 2.779976 1.349082 8 N 7.147237 4.924120 6.333642 4.780937 2.188533 9 N 9.349039 12.825983 15.767179 9.522803 11.046653 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388827 3.834250 12 C 3.665033 2.951954 6.380743 2.403895 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915709 4.113232 6.383478 2.806030 5.017981 15 C 1.748712 4.142426 7.825695 3.019999 4.295947 16 C 5.219831 1.351878 3.588121 3.733421 3.453940 17 C 6.246780 3.614188 3.609651 2.743773 3.660495 18 C 2.536637 6.244781 9.960814 4.387878 5.635771 19 C 6.524279 2.333409 2.342486 4.863221 4.495266 20 C 7.390010 4.108629 2.353020 4.132122 4.656902 21 C 5.947509 3.769015 6.059542 4.199096 1.341949 22 C 1.711967 5.994785 10.134955 5.131814 5.853406 23 C 7.483952 3.589502 1.337793 4.990244 4.984951 24 C 3.977823 7.620274 11.117793 5.178966 6.584066 25 C 7.067898 5.335864 6.576411 4.017951 2.086813 26 C 4.704571 8.709307 12.421249 6.546676 7.714045 27 C 4.969551 8.043563 11.056062 4.891176 6.654368 28 C 6.078418 9.981984 13.523433 7.465404 8.727611 29 C 6.287439 9.404841 12.275964 6.059403 7.803210 30 C 6.763993 10.300050 13.462802 7.260780 8.772233 31 C 8.189154 11.689417 14.721560 8.484722 10.007377 32 H 2.771181 2.347684 6.058266 3.301317 4.101745 33 H 3.279865 3.887674 7.436092 2.584891 2.072613 34 H 3.390610 2.298057 6.352007 3.351413 2.058505 35 H 4.375486 4.965115 6.944560 2.514221 5.178662 36 H 4.786868 3.932777 5.450974 3.088263 5.164518 37 H 3.825553 4.624325 7.066257 3.836857 5.931793 38 H 5.200359 4.596736 6.392714 0.976322 2.441927 39 H 6.453547 4.490114 4.496863 2.319357 3.862087 40 H 6.927124 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595331 4.753419 5.457015 42 H 5.849627 3.386117 6.079296 4.871493 2.131499 43 H 2.447902 6.803967 11.093739 6.175769 6.676114 44 H 8.004234 6.338989 7.069731 4.613562 3.127904 45 H 4.436945 8.684143 12.658761 7.045623 7.964515 46 H 4.894651 7.421965 10.131596 3.959462 5.995426 47 H 6.780631 10.840866 14.517540 8.505527 9.636016 48 H 7.110598 9.882596 12.395970 6.213127 8.106604 6 7 8 9 10 6 N 0.000000 7 N 5.076102 0.000000 8 N 6.944250 2.253803 0.000000 9 N 7.605097 10.653168 12.650106 0.000000 10 C 3.219784 2.971848 4.484028 10.358010 0.000000 11 C 2.491774 4.450186 5.925835 10.037604 1.560251 12 C 3.560757 2.423776 3.604928 10.391049 1.545683 13 C 4.661751 3.413567 4.376842 11.802362 1.533383 14 C 3.018262 5.374888 7.004325 10.083391 2.548245 15 C 1.296953 4.883745 6.482462 8.864026 2.551787 16 C 5.512586 4.289725 4.634789 12.902601 2.575382 17 C 5.488476 3.707325 4.706392 12.196294 2.545599 18 C 1.375811 5.973009 7.738657 6.862019 4.427781 19 C 6.842754 5.211847 5.178295 14.200125 3.864622 20 C 6.823628 4.730794 5.240658 13.550681 3.840644 21 C 6.036084 2.196825 1.321908 12.239296 3.590376 22 C 2.313000 6.458705 7.928452 7.772944 4.804334 23 C 7.386170 5.372003 5.440584 14.472758 4.330026 24 C 2.450739 6.681820 8.582126 5.392648 5.533344 25 C 6.385388 1.323068 1.352047 11.694530 4.115734 26 C 3.739552 7.862298 9.654486 4.830679 6.822998 27 C 2.824418 6.477800 8.557813 4.833366 5.586935 28 C 4.872929 8.715737 10.576140 3.508789 7.918823 29 C 4.208937 7.485438 9.581703 3.511291 6.878017 30 C 5.066115 8.551909 10.547498 2.591305 7.948120 31 C 6.461059 9.681203 11.682667 1.162248 9.264839 32 H 3.327527 4.963802 6.079065 10.931088 2.143289 33 H 2.940070 2.725270 4.166197 9.409635 2.157531 34 H 4.034949 3.299853 3.917332 11.068508 2.192961 35 H 2.782150 5.277339 7.149376 9.292558 2.821639 36 H 4.055072 5.497631 6.954236 11.043905 2.762720 37 H 3.255044 6.380698 7.965399 10.132114 3.498323 38 H 3.769598 1.929058 4.057150 9.677430 1.932008 39 H 5.258209 3.564523 4.956425 11.492171 2.703829 40 H 7.575521 6.043431 5.725219 15.040104 4.727884 41 H 7.566499 5.313059 5.835520 13.962473 4.710960 42 H 6.385534 3.225927 2.150441 12.848397 3.997227 43 H 3.356522 7.315569 8.669439 7.745195 5.823512 44 H 7.091506 2.102306 2.148093 11.856093 4.950860 45 H 4.102943 8.278254 9.914086 5.632488 7.118235 46 H 2.440834 5.731455 7.891643 5.654987 4.800073 47 H 5.840505 9.667131 11.452925 3.488472 8.900258 48 H 4.838902 7.620043 9.775848 3.493138 7.203216 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072684 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834272 4.483826 17 C 3.561997 3.640715 1.396149 3.620050 4.910187 18 C 3.670694 4.427422 5.898388 4.273306 2.218158 19 C 4.437437 4.399725 2.449967 4.852046 5.820568 20 C 4.736072 4.805315 2.440510 4.677358 6.162066 21 C 4.891698 2.531991 3.598988 6.106007 5.423367 22 C 3.911302 4.563764 6.183125 4.754479 2.436720 23 C 5.067113 5.086685 2.796763 5.183711 6.521459 24 C 4.933953 5.543779 7.032001 5.322553 3.580382 25 C 5.633454 3.472783 4.210947 6.556562 6.140367 26 C 6.164378 6.685262 8.328176 6.595624 4.727018 27 C 5.209634 5.785417 7.039595 5.365024 4.114398 28 C 7.353956 7.809138 9.428934 7.668569 5.973147 29 C 6.571070 7.051393 8.307940 6.635074 5.499452 30 C 7.534305 7.974384 9.425689 7.691119 6.301630 31 C 8.908446 9.295401 10.723874 8.996544 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573196 34 H 2.759437 1.090117 2.832219 4.230136 3.107023 35 H 2.161937 4.171018 3.544622 1.090888 2.736750 36 H 2.170837 4.236392 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771431 3.741284 39 H 3.746716 3.873321 2.128294 3.621140 4.934116 40 H 5.150160 5.083099 3.426089 5.633018 6.461775 41 H 5.619023 5.714859 3.426162 5.380441 7.020256 42 H 5.078942 2.872485 3.903497 6.380756 5.604765 43 H 4.946233 5.441165 7.184536 5.796174 3.496981 44 H 6.482102 4.455649 5.010260 7.272324 6.979277 45 H 6.352389 6.867380 8.598829 6.902603 4.858216 46 H 4.552317 5.179686 6.189242 4.603410 3.702328 47 H 8.295291 8.715232 10.415139 8.644093 6.871676 48 H 7.033787 7.480710 8.555467 6.964784 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631930 6.808523 0.000000 19 C 1.384411 2.782277 7.990678 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720216 4.288944 6.806576 4.478971 4.968634 22 C 6.648112 7.285489 1.372740 7.999754 8.550140 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903844 7.786318 1.469629 9.254923 9.154904 25 C 4.861515 4.328645 7.237756 5.529102 5.053332 26 C 9.117623 9.145216 2.510049 10.482710 10.510229 27 C 8.097932 7.561351 2.478922 9.399766 8.933405 28 C 10.310576 10.136679 3.778514 11.668281 11.514811 29 C 9.417346 8.728040 3.758380 10.702015 10.089644 30 C 10.451000 9.955827 4.270742 11.774000 11.330046 31 C 11.795457 11.172367 5.699779 13.103949 12.536802 32 H 2.737327 3.840787 4.307101 3.963158 4.805922 33 H 4.134278 4.488498 3.602858 5.466096 5.744432 34 H 2.891723 4.130451 4.755238 4.170795 5.125249 35 H 4.566244 3.837874 4.079911 5.586685 4.992760 36 H 3.377538 2.988433 5.339508 4.157664 3.834866 37 H 4.549274 4.619436 4.296252 5.509131 5.565854 38 H 4.019691 2.911169 4.912676 5.076487 4.230151 39 H 3.350049 1.084237 6.598169 3.866425 2.150025 40 H 2.152632 3.865596 8.642467 1.083369 3.409815 41 H 3.841040 2.165656 8.912948 3.399102 1.084079 42 H 3.644267 4.777218 7.078309 4.330005 5.335719 43 H 7.566086 8.324834 2.218450 8.906873 9.576064 44 H 5.749552 4.879498 7.945264 6.311825 5.509606 45 H 9.243670 9.539396 2.743479 10.610964 10.878277 46 H 7.330849 6.597824 2.663345 8.588047 7.958786 47 H 11.244280 11.168490 4.655468 12.610667 12.545275 48 H 9.755277 8.808446 4.626447 10.985250 10.136982 21 22 23 24 25 21 C 0.000000 22 C 6.859672 0.000000 23 C 5.029954 8.838849 0.000000 24 C 7.794564 2.538646 9.791056 0.000000 25 C 2.086570 7.652990 5.590016 7.924506 0.000000 26 C 8.852626 3.030026 11.093489 1.402127 9.055837 27 C 7.936113 3.772589 9.744822 1.401826 7.709519 28 C 9.884003 4.412454 12.195321 2.423649 9.872913 29 C 9.069407 4.954927 10.977516 2.423792 8.649547 30 C 9.987188 5.218169 12.148556 2.801346 9.692544 31 C 11.210984 6.623675 13.417959 4.230403 10.765377 32 H 4.929353 4.213961 4.830002 5.685374 6.023659 33 H 3.208295 3.810967 6.127738 4.619781 3.868348 34 H 2.646651 4.575540 5.115136 6.014883 4.133100 35 H 6.382241 4.856905 5.738613 4.878534 6.504967 36 H 6.127428 5.779514 4.325400 6.384896 6.556327 37 H 6.989401 4.637629 5.936474 5.353080 7.577072 38 H 3.679609 5.651638 5.129468 5.596212 3.147046 39 H 4.684168 7.266557 3.374083 7.406545 4.284258 40 H 4.983924 8.500552 2.161516 9.970631 6.271236 41 H 5.760220 9.423684 2.143443 9.829091 5.527616 42 H 1.081255 6.924634 5.119656 8.182897 3.146343 43 H 7.595597 1.080581 9.809718 2.947932 8.457560 44 H 3.131922 8.474912 6.178971 8.491084 1.081304 45 H 9.020298 2.734644 11.339593 2.163449 9.450566 46 H 7.315719 4.032623 8.835663 2.144818 6.982074 47 H 10.746629 5.075064 13.187782 3.407519 10.795549 48 H 9.384341 5.896531 11.128794 3.407726 8.735471 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511671 8.386583 33 H 5.709768 4.911630 6.804978 6.148419 6.999028 34 H 7.048174 6.464206 8.264044 7.770600 8.588542 35 H 6.211566 4.667503 7.149910 5.852145 7.001048 36 H 7.676297 6.349119 8.732415 7.586794 8.698688 37 H 6.506706 5.546857 7.603068 6.796057 7.734563 38 H 6.924804 5.236929 7.774027 6.310426 7.511418 39 H 8.794839 7.002203 9.678295 8.076359 9.363719 40 H 11.139585 10.224126 12.374205 11.553816 12.569811 41 H 11.209319 9.477709 12.141176 10.556062 11.849046 42 H 9.172744 8.486746 10.285302 9.676670 10.519835 43 H 2.924131 4.318470 4.259327 5.319258 5.300020 44 H 9.621301 8.125574 10.326260 8.943155 10.019369 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314933 3.267282 0.000000 34 H 9.949130 2.606435 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730086 0.000000 36 H 9.976711 2.501384 4.709219 4.529975 1.776824 37 H 9.043340 2.479275 4.850795 4.872645 1.774743 38 H 8.676889 4.031684 2.579976 3.457966 3.467102 39 H 10.511521 4.295912 4.523058 4.587542 3.519182 40 H 13.926529 4.492677 6.144101 4.649958 6.461699 41 H 12.992836 5.783573 6.598871 6.127113 5.550922 42 H 11.790392 4.886861 3.595793 2.547121 6.814282 43 H 6.634989 5.148146 4.651355 5.356387 5.914040 44 H 10.994561 6.956056 4.761085 5.185180 7.101982 45 H 4.581163 6.839940 5.913859 7.067249 6.678390 46 H 4.599323 5.561069 4.424112 5.957884 3.807762 47 H 2.672071 8.952577 7.694229 9.104399 8.170297 48 H 2.674057 8.040045 6.640411 8.296702 6.068978 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972039 4.807060 0.000000 39 H 3.126653 4.676650 2.427349 0.000000 40 H 4.968815 6.162076 6.053185 4.949699 0.000000 41 H 4.497182 6.266448 4.782464 2.502806 4.297324 42 H 6.391002 7.161932 4.508360 5.347393 4.613566 43 H 6.816739 5.600456 6.645062 8.327404 9.339364 44 H 7.239613 8.323978 3.672053 4.670912 7.088255 45 H 7.989405 6.720095 7.451795 9.301068 11.178761 46 H 5.514406 4.931901 4.326811 5.982576 9.464921 47 H 9.719783 8.518037 8.804422 10.736520 13.278714 48 H 7.830820 7.208446 6.398027 8.050653 11.895051 41 42 43 44 45 41 H 0.000000 42 H 6.216462 0.000000 43 H 10.468834 7.588594 0.000000 44 H 5.794831 4.163030 9.281433 0.000000 45 H 11.648700 9.217474 2.264303 10.098719 0.000000 46 H 8.457020 7.930591 4.785624 7.373472 4.294284 47 H 13.193124 11.100810 4.711442 11.255828 2.455788 48 H 10.499110 10.081645 6.340761 8.909172 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757880 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6974888728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2064. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3395 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2064. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3450 3145. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000001345 -0.000000951 2 9 0.000000153 -0.000001156 -0.000000350 3 9 -0.000000014 0.000000362 -0.000000108 4 8 -0.000000128 0.000000633 0.000000219 5 7 -0.000000084 -0.000000584 0.000001302 6 7 0.000000122 -0.000000000 -0.000000616 7 7 -0.000000184 0.000000122 0.000001638 8 7 -0.000000121 -0.000000514 0.000002293 9 7 -0.000000158 0.000001408 0.000000076 10 6 0.000000040 -0.000000032 0.000000055 11 6 0.000000097 -0.000000179 -0.000000738 12 6 -0.000000007 -0.000000610 0.000000555 13 6 -0.000000010 0.000000088 -0.000000070 14 6 0.000000100 0.000000433 -0.000001296 15 6 0.000000125 -0.000000504 -0.000000670 16 6 0.000000028 -0.000000514 -0.000000132 17 6 -0.000000088 0.000000749 0.000000127 18 6 0.000000052 -0.000000442 -0.000000670 19 6 0.000000117 -0.000000402 -0.000000192 20 6 -0.000000121 0.000000849 0.000000103 21 6 -0.000000046 -0.000000952 0.000001664 22 6 0.000000248 -0.000001172 -0.000000798 23 6 -0.000000035 0.000000286 -0.000000160 24 6 0.000000067 -0.000000054 -0.000000480 25 6 -0.000000318 0.000000015 0.000002216 26 6 0.000000092 -0.000000417 -0.000000567 27 6 -0.000000084 0.000000673 -0.000000246 28 6 0.000000037 -0.000000064 -0.000000347 29 6 -0.000000162 0.000001051 -0.000000133 30 6 -0.000000066 0.000000708 -0.000000209 31 6 -0.000000014 0.000001099 -0.000000094 32 1 0.000000176 -0.000000653 -0.000000957 33 1 0.000000004 -0.000000646 0.000000639 34 1 0.000000088 -0.000001181 0.000000369 35 1 0.000000014 0.000000907 -0.000001079 36 1 0.000000068 0.000000640 -0.000001294 37 1 0.000000153 0.000000308 -0.000001813 38 1 -0.000000136 0.000000647 0.000000784 39 1 -0.000000146 0.000001195 0.000000249 40 1 0.000000121 -0.000000871 -0.000000367 41 1 -0.000000170 0.000001385 0.000000182 42 1 0.000000003 -0.000001443 0.000001488 43 1 0.000000261 -0.000001573 -0.000000869 44 1 -0.000000320 0.000000445 0.000002647 45 1 0.000000182 -0.000000963 -0.000000786 46 1 -0.000000078 0.000000938 -0.000000173 47 1 0.000000105 -0.000000293 -0.000000509 48 1 -0.000000181 0.000001625 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002647 RMS 0.000000727 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 0.000000025 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= -2.73D-12 DEPred=-2.42D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.71372484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13260 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10187 0.00000 0.00000 0.00001 0.00001 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 1.08933 0.00000 0.00000 0.00001 0.00001 1.08934 D12 -3.13123 0.00000 0.00000 0.00001 0.00001 -3.13122 D13 2.09610 0.00000 0.00000 0.00002 0.00002 2.09612 D14 -2.10353 0.00000 0.00000 0.00002 0.00002 -2.10351 D15 -0.04091 0.00000 0.00000 0.00002 0.00002 -0.04089 D16 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00701 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10159 -0.00000 0.00000 -0.00001 -0.00001 -3.10160 D19 0.04682 0.00000 0.00000 -0.00001 -0.00001 0.04681 D20 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 0.00000 0.00000 -0.00000 -0.00000 -3.12479 D22 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D23 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13385 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00416 D25 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D30 -0.90734 0.00000 0.00000 0.00001 0.00001 -0.90733 D31 1.25610 0.00000 0.00000 0.00001 0.00001 1.25611 D32 -2.97755 0.00000 0.00000 0.00001 0.00001 -2.97754 D33 -2.97795 0.00000 0.00000 0.00001 0.00001 -2.97794 D34 -0.81451 0.00000 0.00000 0.00001 0.00001 -0.81450 D35 1.23503 0.00000 0.00000 0.00001 0.00001 1.23504 D36 1.18913 0.00000 0.00000 0.00001 0.00001 1.18914 D37 -2.93062 0.00000 0.00000 0.00001 0.00001 -2.93061 D38 -0.88108 0.00000 0.00000 0.00001 0.00001 -0.88107 D39 1.17210 -0.00000 0.00000 -0.00000 -0.00000 1.17209 D40 -0.91222 0.00000 0.00000 -0.00001 -0.00001 -0.91222 D41 -3.01295 0.00000 0.00000 -0.00000 -0.00000 -3.01296 D42 -3.05994 -0.00000 0.00000 -0.00000 -0.00000 -3.05994 D43 1.13894 -0.00000 0.00000 -0.00000 -0.00000 1.13893 D44 -0.96180 -0.00000 0.00000 -0.00000 -0.00000 -0.96180 D45 -0.95516 -0.00000 0.00000 -0.00000 -0.00000 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00000 -0.00000 -3.03947 D47 1.14298 0.00000 0.00000 -0.00000 -0.00000 1.14298 D48 -3.08549 0.00000 0.00000 -0.00000 -0.00000 -3.08549 D49 0.06267 0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 0.00000 0.00000 0.00000 1.12465 D55 -0.97655 -0.00000 0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 -0.00000 0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 -0.00000 0.00000 0.00000 0.00000 -1.06628 D58 3.11570 -0.00000 0.00000 0.00000 0.00000 3.11571 D59 1.02455 0.00000 0.00000 0.00000 0.00000 1.02455 D60 -3.11777 0.00000 0.00000 0.00000 0.00000 -3.11776 D61 1.06422 0.00000 0.00000 0.00000 0.00000 1.06423 D62 -1.02694 0.00000 0.00000 0.00000 0.00000 -1.02693 D63 1.93050 0.00000 0.00000 0.00003 0.00003 1.93052 D64 -1.23584 0.00000 0.00000 0.00003 0.00003 -1.23581 D65 -2.17804 0.00000 0.00000 0.00003 0.00003 -2.17801 D66 0.93881 0.00000 0.00000 0.00003 0.00003 0.93884 D67 -0.10805 0.00000 0.00000 0.00003 0.00003 -0.10802 D68 3.00881 0.00000 0.00000 0.00003 0.00003 3.00883 D69 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 -0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00000 0.00000 -3.13456 D87 3.13830 -0.00000 0.00000 -0.00001 -0.00001 3.13829 D88 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03799 0.00000 0.00000 0.00003 0.00003 -3.03797 D90 0.10437 0.00000 0.00000 0.00003 0.00003 0.10439 D91 0.10924 0.00000 0.00000 0.00003 0.00003 0.10927 D92 -3.03159 0.00000 0.00000 0.00003 0.00003 -3.03156 D93 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000046 0.000004 NO Predicted change in Energy=-1.250451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721276 2.571814 2 9 0 -3.563300 -1.081505 1.750261 3 9 0 -7.003156 -1.086599 -1.416439 4 8 0 -0.861112 0.262997 -1.266431 5 7 0 -2.108776 2.032585 0.713258 6 7 0 1.543376 -1.030788 0.240097 7 7 0 -1.804664 2.730425 -0.400546 8 7 0 -3.487935 3.731878 0.714497 9 7 0 8.626432 0.976649 -1.667264 10 6 0 -1.548772 -0.219169 -0.143090 11 6 0 -0.888393 -1.573951 0.260453 12 6 0 -1.411867 0.799735 1.011133 13 6 0 -3.027574 -0.455758 -0.472382 14 6 0 -0.801926 -2.522876 -0.936003 15 6 0 0.473205 -1.397057 0.874658 16 6 0 -3.961895 -0.872438 0.475512 17 6 0 -3.506031 -0.265234 -1.770076 18 6 0 2.642913 -0.977253 1.065330 19 6 0 -5.298928 -1.091081 0.190679 20 6 0 -4.839367 -0.472336 -2.107380 21 6 0 -3.115078 2.640414 1.360349 22 6 0 2.394470 -1.319084 2.371409 23 6 0 -5.715849 -0.882079 -1.115272 24 6 0 3.936040 -0.568144 0.499413 25 6 0 -2.661423 3.737620 -0.355492 26 6 0 5.118837 -0.609052 1.251261 27 6 0 3.995100 -0.122707 -0.828448 28 6 0 6.325086 -0.212460 0.699469 29 6 0 5.196977 0.275508 -1.390839 30 6 0 6.371527 0.234068 -0.628591 31 6 0 7.614813 0.643515 -1.202002 32 1 0 -1.536547 -2.017196 1.023372 33 1 0 -0.351208 1.024839 1.150442 34 1 0 -1.821692 0.405572 1.941206 35 1 0 -0.139625 -2.106781 -1.696436 36 1 0 -1.790444 -2.680097 -1.375175 37 1 0 -0.406731 -3.491421 -0.618873 38 1 0 -1.041921 1.220475 -1.327649 39 1 0 -2.795749 0.047119 -2.527377 40 1 0 -5.987951 -1.412724 0.962353 41 1 0 -5.199590 -0.321582 -3.118686 42 1 0 -3.531497 2.262198 2.283745 43 1 0 3.077075 -1.351417 3.208465 44 1 0 -2.680735 4.500100 -1.121958 45 1 0 5.103970 -0.961183 2.277605 46 1 0 3.079652 -0.093566 -1.408890 47 1 0 7.235621 -0.248674 1.288013 48 1 0 5.233711 0.620608 -2.418722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608809 4.267310 6.290360 0.000000 5 N 5.067113 3.590066 6.182223 2.933815 0.000000 6 N 2.560281 5.325533 8.705770 3.118504 4.790234 7 N 5.927964 4.716946 6.528862 2.779973 1.349082 8 N 7.147260 4.924138 6.333671 4.780942 2.188533 9 N 9.349038 12.825951 15.767179 9.522786 11.046563 10 C 3.857082 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101155 6.359231 2.388828 3.834250 12 C 3.665057 2.951954 6.380742 2.403896 1.447180 13 C 5.008227 2.370381 4.134545 2.416750 2.905475 14 C 3.915697 4.113240 6.383492 2.806024 5.017981 15 C 1.748711 4.142417 7.825694 3.020007 4.295942 16 C 5.219829 1.351878 3.588121 3.733421 3.453945 17 C 6.246786 3.614188 3.609651 2.743772 3.660497 18 C 2.536637 6.244763 9.960812 4.387883 5.635745 19 C 6.524274 2.333408 2.342486 4.863220 4.495270 20 C 7.390012 4.108629 2.353020 4.132121 4.656904 21 C 5.947530 3.769034 6.059566 4.199101 1.341949 22 C 1.711967 5.994772 10.134951 5.131829 5.853407 23 C 7.483949 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620253 11.117792 5.178963 6.584020 25 C 7.067924 5.335873 6.576424 4.017952 2.086814 26 C 4.704570 8.709289 12.421248 6.546681 7.714019 27 C 4.969550 8.043534 11.056060 4.891154 6.654280 28 C 6.078417 9.981962 13.523433 7.465404 8.727568 29 C 6.287438 9.404810 12.275963 6.059379 7.803113 30 C 6.763992 10.300022 13.462802 7.260767 8.772158 31 C 8.189152 11.689386 14.721559 8.484706 10.007293 32 H 2.771177 2.347683 6.058260 3.301317 4.101749 33 H 3.279894 3.887673 7.436092 2.584895 2.072613 34 H 3.390630 2.298055 6.352002 3.351413 2.058506 35 H 4.375473 4.965124 6.944582 2.514218 5.178660 36 H 4.786858 3.932793 5.450991 3.088250 5.164519 37 H 3.825532 4.624329 7.066266 3.836854 5.931793 38 H 5.200382 4.596737 6.392715 0.976322 2.441926 39 H 6.453555 4.490113 4.496863 2.319355 3.862088 40 H 6.927115 2.570883 2.606847 5.836095 5.194247 41 H 8.345640 5.192454 2.595332 4.753418 5.457017 42 H 5.849645 3.386143 6.079328 4.871500 2.131499 43 H 2.447902 6.803953 11.093733 6.175786 6.676119 44 H 8.004262 6.338997 7.069742 4.613561 3.127905 45 H 4.436944 8.684131 12.658760 7.045637 7.964517 46 H 4.894649 7.421931 10.131594 3.959426 5.995316 47 H 6.780631 10.840847 14.517539 8.505532 9.635986 48 H 7.110597 9.882560 12.395969 6.213093 8.106484 6 7 8 9 10 6 N 0.000000 7 N 5.076073 0.000000 8 N 6.944215 2.253803 0.000000 9 N 7.605097 10.653077 12.649978 0.000000 10 C 3.219772 2.971846 4.484036 10.357985 0.000000 11 C 2.491774 4.450183 5.925842 10.037606 1.560251 12 C 3.560726 2.423776 3.604929 10.390984 1.545683 13 C 4.661745 3.413566 4.376860 11.802346 1.533383 14 C 3.018274 5.374883 7.004337 10.083419 2.548245 15 C 1.296953 4.883743 6.482457 8.864026 2.551788 16 C 5.512577 4.289726 4.634811 12.902581 2.575382 17 C 5.488477 3.707322 4.706414 12.196290 2.545599 18 C 1.375811 5.972989 7.738623 6.862019 4.427774 19 C 6.842748 5.211846 5.178322 14.200109 3.864622 20 C 6.823630 4.730792 5.240684 13.550683 3.840645 21 C 6.036048 2.196824 1.321908 12.239183 3.590384 22 C 2.313000 6.458714 7.928446 7.772942 4.804339 23 C 7.386169 5.372001 5.440612 14.472753 4.330026 24 C 2.450739 6.681778 8.582065 5.392648 5.533331 25 C 6.385356 1.323068 1.352047 11.694416 4.115737 26 C 3.739551 7.862280 9.654445 4.830679 6.822993 27 C 2.824420 6.477710 8.557705 4.833366 5.586907 28 C 4.872929 8.715700 10.576077 3.508789 7.918812 29 C 4.208938 7.485337 9.581577 3.511291 6.877988 30 C 5.066115 8.551836 10.547395 2.591305 7.948099 31 C 6.461059 9.681119 11.682549 1.162248 9.264815 32 H 3.327529 4.963803 6.079077 10.931092 2.143289 33 H 2.940031 2.725274 4.166192 9.409559 2.157531 34 H 4.034920 3.299853 3.917332 11.068444 2.192960 35 H 2.782160 5.277333 7.149385 9.292585 2.821641 36 H 4.055081 5.497623 6.954252 11.043931 2.762717 37 H 3.255067 6.380694 7.965409 10.132166 3.498323 38 H 3.769585 1.929053 4.057152 9.677388 1.932008 39 H 5.258212 3.564519 4.956442 11.492172 2.703828 40 H 7.575515 6.043432 5.725246 15.040086 4.727885 41 H 7.566505 5.313056 5.835546 13.962482 4.710960 42 H 6.385498 3.225927 2.150441 12.848282 3.997238 43 H 3.356522 7.315583 8.669435 7.745191 5.823517 44 H 7.091476 2.102305 2.148093 11.855973 4.950861 45 H 4.102940 8.278266 9.914079 5.632488 7.118239 46 H 2.440837 5.731337 7.891513 5.654987 4.800035 47 H 5.840504 9.667109 11.452875 3.488472 8.900252 48 H 4.838904 7.619913 9.775692 3.493138 7.203179 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483822 17 C 3.561997 3.640715 1.396149 3.620057 4.910190 18 C 3.670694 4.427399 5.898384 4.273312 2.218158 19 C 4.437438 4.399724 2.449967 4.852059 5.820564 20 C 4.736074 4.805314 2.440510 4.677368 6.162068 21 C 4.891705 2.531991 3.599006 6.106019 5.423361 22 C 3.911302 4.563765 6.183125 4.754476 2.436720 23 C 5.067114 5.086684 2.796763 5.183724 6.521458 24 C 4.933954 5.543741 7.031993 5.322567 3.580382 25 C 5.633455 3.472783 4.210956 6.556564 6.140364 26 C 6.164377 6.685241 8.328173 6.595626 4.727016 27 C 5.209637 5.785348 7.039578 5.365057 4.114400 28 C 7.353956 7.809105 9.428928 7.668578 5.973146 29 C 6.571073 7.051320 8.307921 6.635109 5.499453 30 C 7.534306 7.974328 9.425676 7.691143 6.301630 31 C 8.908447 9.295339 10.723858 8.996570 7.712264 32 H 1.094813 2.819716 2.626506 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140372 2.573188 34 H 2.759436 1.090117 2.832216 4.230136 3.107015 35 H 2.161937 4.171014 3.544634 1.090888 2.736748 36 H 2.170837 4.236392 2.700594 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771427 3.741289 39 H 3.746715 3.873321 2.128294 3.621143 4.934121 40 H 5.150161 5.083099 3.426089 5.633032 6.461770 41 H 5.619025 5.714858 3.426162 5.380451 7.020260 42 H 5.078952 2.872485 3.903519 6.380773 5.604758 43 H 4.946233 5.441169 7.184537 5.796169 3.496981 44 H 6.482103 4.455649 5.010267 7.272324 6.979275 45 H 6.352385 6.867381 8.598830 6.902591 4.858213 46 H 4.552321 5.179599 6.189220 4.603457 3.702330 47 H 8.295290 8.715209 10.415135 8.644096 6.871675 48 H 7.033791 7.480621 8.555444 6.964830 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631920 6.808525 0.000000 19 C 1.384410 2.782277 7.990670 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720237 4.288962 6.806541 4.478994 4.968655 22 C 6.648105 7.285494 1.372740 7.999747 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903831 7.786319 1.469629 9.254913 9.154907 25 C 4.861526 4.328655 7.237730 5.529113 5.053344 26 C 9.117613 9.145220 2.510049 10.482701 10.510233 27 C 8.097912 7.561346 2.478922 9.399752 8.933405 28 C 10.310563 10.136681 3.778513 11.668271 11.514815 29 C 9.417324 8.728034 3.758380 10.702000 10.089644 30 C 10.450982 9.955825 4.270742 11.773987 11.330048 31 C 11.795437 11.172364 5.699778 13.103934 12.536803 32 H 2.737323 3.840781 4.307101 3.963153 4.805916 33 H 4.134278 4.488499 3.602829 5.466095 5.744433 34 H 2.891719 4.130447 4.755213 4.170790 5.125245 35 H 4.566257 3.837891 4.079914 5.586703 4.992781 36 H 3.377554 2.988436 5.339512 4.157683 3.834875 37 H 4.549280 4.619439 4.296266 5.509138 5.565860 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642456 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644296 4.777241 7.078270 4.330037 5.335746 43 H 7.566079 8.324839 2.218450 8.906864 9.576066 44 H 5.749561 4.879506 7.945241 6.311835 5.509616 45 H 9.243664 9.539402 2.743478 10.610958 10.878282 46 H 7.330826 6.597814 2.663345 8.588031 7.958783 47 H 11.244270 11.168495 4.655468 12.610659 12.545280 48 H 9.755252 8.808436 4.626447 10.985233 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859663 0.000000 23 C 5.029978 8.838846 0.000000 24 C 7.794505 2.538645 9.791053 0.000000 25 C 2.086570 7.652993 5.590028 7.924455 0.000000 26 C 8.852586 3.030026 11.093487 1.402127 9.055808 27 C 7.936013 3.772588 9.744817 1.401826 7.709417 28 C 9.883944 4.412453 12.195319 2.423649 9.872863 29 C 9.069293 4.954925 10.977510 2.423791 8.649429 30 C 9.987095 5.218167 12.148552 2.801346 9.692453 31 C 11.210879 6.623673 13.417955 4.230402 10.765272 32 H 4.929366 4.213960 4.829996 5.685375 6.023664 33 H 3.208289 3.810969 6.127738 4.619733 3.868348 34 H 2.646651 4.575536 5.115131 6.014845 4.133100 35 H 6.382249 4.856899 5.738634 4.878545 6.504968 36 H 6.127445 5.779512 4.325416 6.384907 6.556329 37 H 6.989411 4.637624 5.936482 5.353108 7.577074 38 H 3.679611 5.651653 5.129468 5.596196 3.147045 39 H 4.684183 7.266567 3.374083 7.406550 4.284265 40 H 4.983947 8.500541 2.161516 9.970618 6.271248 41 H 5.760241 9.423689 2.143443 9.829098 5.527627 42 H 1.081255 6.924619 5.119687 8.182835 3.146343 43 H 7.595590 1.080581 9.809714 2.947931 8.457567 44 H 3.131922 8.474918 6.178982 8.491034 1.081304 45 H 9.020289 2.734645 11.339593 2.163448 9.450571 46 H 7.315600 4.032621 8.835656 2.144818 6.981946 47 H 10.746582 5.075063 13.187781 3.407519 10.795514 48 H 9.384203 5.896529 11.128787 3.407726 8.735320 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401888 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133306 8.072624 7.511675 8.386585 33 H 5.709743 4.911544 6.804939 6.148330 6.998961 34 H 7.048151 6.464141 8.264010 7.770531 8.588487 35 H 6.211565 4.667537 7.149917 5.852181 7.001070 36 H 7.676299 6.349148 8.732423 7.586825 8.698708 37 H 6.506716 5.546915 7.603089 6.796119 7.734607 38 H 6.924803 5.236881 7.774015 6.310373 7.511385 39 H 8.794847 7.002202 9.678303 8.076358 9.363722 40 H 11.139574 10.224110 12.374192 11.553799 12.569795 41 H 11.209328 9.477715 12.141186 10.556069 11.849054 42 H 9.172698 8.486647 10.285236 9.676558 10.519739 43 H 2.924132 4.318467 4.259326 5.319254 5.300017 44 H 9.621275 8.125471 10.326211 8.943032 10.019276 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314860 3.267285 0.000000 34 H 9.949070 2.606440 1.780764 0.000000 35 H 8.242567 3.058884 4.237514 4.730084 0.000000 36 H 9.976735 2.501386 4.709214 4.529979 1.776824 37 H 9.043389 2.479272 4.850790 4.872645 1.774744 38 H 8.676849 4.031684 2.579979 3.457965 3.467099 39 H 10.511522 4.295906 4.523060 4.587538 3.519196 40 H 13.926512 4.492673 6.144100 4.649954 6.461717 41 H 12.992845 5.783567 6.598873 6.127109 5.550944 42 H 11.790284 4.886879 3.595785 2.547122 6.814295 43 H 6.634986 5.148145 4.651362 5.356385 5.914033 44 H 10.994452 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839936 5.913861 7.067246 6.678374 46 H 4.599323 5.561074 4.424004 5.957806 3.807816 47 H 2.672071 8.952577 7.694201 9.104373 8.170297 48 H 2.674057 8.040050 6.640305 8.296620 6.069027 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972028 4.807057 0.000000 39 H 3.126646 4.676651 2.427349 0.000000 40 H 4.968837 6.162084 6.053186 4.949699 0.000000 41 H 4.497188 6.266454 4.782465 2.502807 4.297323 42 H 6.391028 7.161948 4.508364 5.347411 4.613599 43 H 6.816735 5.600449 6.645079 8.327415 9.339351 44 H 7.239611 8.323978 3.672051 4.670918 7.088266 45 H 7.989394 6.720082 7.451810 9.301080 11.178752 46 H 5.514446 4.931979 4.326739 5.982570 9.464904 47 H 9.719786 8.518049 8.804419 10.736530 13.278702 48 H 7.830862 7.208524 6.397955 8.050647 11.895033 41 42 43 44 45 41 H 0.000000 42 H 6.216489 0.000000 43 H 10.468839 7.588579 0.000000 44 H 5.794840 4.163030 9.281443 0.000000 45 H 11.648708 9.217457 2.264307 10.098727 0.000000 46 H 8.457024 7.930477 4.785620 7.373341 4.294283 47 H 13.193134 11.100756 4.711442 11.255796 2.455789 48 H 10.499116 10.081512 6.340756 8.909013 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757870 0.0627446 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982182504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2074. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2074. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2425 764. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000001360 -0.000000793 2 9 0.000000174 -0.000001184 -0.000000244 3 9 -0.000000082 0.000000358 -0.000000178 4 8 -0.000000019 0.000000661 0.000000359 5 7 0.000000004 -0.000000311 0.000001247 6 7 -0.000000075 -0.000000135 -0.000000527 7 7 -0.000000328 0.000000034 0.000001666 8 7 -0.000000304 -0.000000774 0.000002311 9 7 -0.000000246 0.000001345 0.000000118 10 6 -0.000000121 0.000000045 -0.000000069 11 6 0.000000195 -0.000000347 -0.000000836 12 6 0.000000054 -0.000000741 0.000000580 13 6 -0.000000009 0.000000027 0.000000167 14 6 0.000000004 0.000000568 -0.000001182 15 6 0.000000126 -0.000000293 -0.000000925 16 6 0.000000250 -0.000000392 -0.000000437 17 6 -0.000000100 0.000000759 0.000000110 18 6 0.000000327 -0.000000384 -0.000000532 19 6 -0.000000110 -0.000000442 -0.000000349 20 6 -0.000000005 0.000000888 0.000000010 21 6 -0.000000203 -0.000000829 0.000001610 22 6 0.000000094 -0.000001141 -0.000000898 23 6 0.000000012 0.000000213 0.000000169 24 6 -0.000000012 -0.000000071 -0.000000518 25 6 0.000000060 0.000000041 0.000002238 26 6 0.000000015 -0.000000357 -0.000000609 27 6 -0.000000019 0.000000601 -0.000000140 28 6 0.000000049 0.000000003 -0.000000525 29 6 -0.000000161 0.000001049 -0.000000142 30 6 -0.000000153 0.000000636 -0.000000062 31 6 0.000000146 0.000001171 -0.000000185 32 1 0.000000159 -0.000000672 -0.000000925 33 1 0.000000034 -0.000000677 0.000000597 34 1 0.000000093 -0.000001108 0.000000404 35 1 0.000000017 0.000000885 -0.000001097 36 1 0.000000070 0.000000618 -0.000001314 37 1 0.000000184 0.000000267 -0.000001845 38 1 -0.000000196 0.000000644 0.000000748 39 1 -0.000000194 0.000001213 0.000000221 40 1 0.000000165 -0.000000865 -0.000000346 41 1 -0.000000163 0.000001387 0.000000186 42 1 0.000000020 -0.000001478 0.000001498 43 1 0.000000240 -0.000001607 -0.000000869 44 1 -0.000000374 0.000000475 0.000002678 45 1 0.000000210 -0.000000951 -0.000000752 46 1 -0.000000094 0.000000937 -0.000000203 47 1 0.000000099 -0.000000298 -0.000000495 48 1 -0.000000162 0.000001593 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000046 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= -2.50D-11 DEPred=-1.25D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.93432286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94493 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 2.13368 -0.00000 0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A55 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A56 2.21109 0.00000 0.00000 0.00000 0.00000 2.21109 A57 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A58 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A59 2.25253 -0.00000 0.00000 0.00000 0.00000 2.25253 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08592 A62 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 A63 2.12663 0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08321 -0.00000 0.00000 0.00000 0.00000 2.08321 A65 2.07334 -0.00000 0.00000 -0.00000 -0.00000 2.07334 A66 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A67 2.12260 0.00000 0.00000 0.00000 0.00000 2.12261 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A71 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A72 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A73 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A75 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A77 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 -0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D5 -2.79617 -0.00000 0.00000 -0.00001 -0.00001 -2.79617 D6 -0.71618 -0.00000 0.00000 -0.00001 -0.00001 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00001 -0.00001 1.40694 D8 3.10188 0.00000 0.00000 -0.00001 -0.00001 3.10187 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99421 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.399939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742533 -1.721192 2.571832 2 9 0 -3.563314 -1.081528 1.750243 3 9 0 -7.003127 -1.086638 -1.416504 4 8 0 -0.861106 0.263056 -1.266392 5 7 0 -2.108830 2.032591 0.713306 6 7 0 1.543391 -1.030769 0.240098 7 7 0 -1.804712 2.730459 -0.400478 8 7 0 -3.488047 3.731836 0.714537 9 7 0 8.626476 0.976504 -1.667323 10 6 0 -1.548774 -0.219138 -0.143069 11 6 0 -0.888380 -1.573918 0.260460 12 6 0 -1.411899 0.799750 1.011170 13 6 0 -3.027568 -0.455744 -0.472384 14 6 0 -0.801904 -2.522829 -0.936005 15 6 0 0.473216 -1.397014 0.874666 16 6 0 -3.961895 -0.872451 0.475491 17 6 0 -3.506011 -0.265210 -1.770083 18 6 0 2.642926 -0.977220 1.065333 19 6 0 -5.298921 -1.091113 0.190637 20 6 0 -4.839339 -0.472330 -2.107407 21 6 0 -3.115171 2.640373 1.360380 22 6 0 2.394477 -1.319015 2.371420 23 6 0 -5.715828 -0.882101 -1.115316 24 6 0 3.936059 -0.568143 0.499405 25 6 0 -2.661505 3.737626 -0.355428 26 6 0 5.118850 -0.609012 1.251265 27 6 0 3.995132 -0.122780 -0.828479 28 6 0 6.325105 -0.212457 0.699461 29 6 0 5.197015 0.275399 -1.390883 30 6 0 6.371559 0.233996 -0.628625 31 6 0 7.614852 0.643403 -1.202050 32 1 0 -1.536529 -2.017177 1.023375 33 1 0 -0.351245 1.024874 1.150490 34 1 0 -1.821723 0.405568 1.941235 35 1 0 -0.139613 -2.106717 -1.696437 36 1 0 -1.790421 -2.680063 -1.375174 37 1 0 -0.406690 -3.491371 -0.618887 38 1 0 -1.041932 1.220532 -1.327601 39 1 0 -2.795724 0.047164 -2.527371 40 1 0 -5.987949 -1.412776 0.962299 41 1 0 -5.199550 -0.321569 -3.118716 42 1 0 -3.531603 2.262126 2.283758 43 1 0 3.077080 -1.351336 3.208478 44 1 0 -2.680822 4.500120 -1.121880 45 1 0 5.103974 -0.961083 2.277630 46 1 0 3.079689 -0.093667 -1.408931 47 1 0 7.235635 -0.248641 1.288014 48 1 0 5.233758 0.620440 -2.418786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429954 0.000000 3 F 8.735258 4.675536 0.000000 4 O 4.608781 4.267309 6.290361 0.000000 5 N 5.067077 3.590055 6.182219 2.933816 0.000000 6 N 2.560281 5.325556 8.705770 3.118509 4.790283 7 N 5.927924 4.716940 6.528864 2.779978 1.349082 8 N 7.147227 4.924106 6.333626 4.780935 2.188533 9 N 9.349041 12.825999 15.767180 9.522813 11.046697 10 C 3.857064 2.895983 5.667818 1.402589 2.473322 11 C 2.832668 3.101157 6.359229 2.388827 3.834250 12 C 3.665023 2.951952 6.380744 2.403894 1.447180 13 C 5.008220 2.370380 4.134545 2.416750 2.905469 14 C 3.915715 4.113231 6.383471 2.806032 5.017981 15 C 1.748712 4.142431 7.825695 3.019996 4.295949 16 C 5.219833 1.351878 3.588121 3.733421 3.453936 17 C 6.246777 3.614188 3.609651 2.743774 3.660495 18 C 2.536637 6.244790 9.960815 4.387877 5.635785 19 C 6.524282 2.333409 2.342486 4.863221 4.495263 20 C 7.390009 4.108629 2.353020 4.132123 4.656901 21 C 5.947499 3.769001 6.059530 4.199093 1.341949 22 C 1.711967 5.994792 10.134957 5.131808 5.853407 23 C 7.483953 3.589501 1.337793 4.990244 4.984950 24 C 3.977823 7.620286 11.117794 5.178969 6.584091 25 C 7.067886 5.335856 6.576404 4.017951 2.086813 26 C 4.704571 8.709318 12.421250 6.546677 7.714067 27 C 4.969550 8.043576 11.056062 4.891184 6.654403 28 C 6.078418 9.981997 13.523435 7.465408 8.727639 29 C 6.287439 9.404855 12.275964 6.059412 7.803250 30 C 6.763994 10.300064 13.462803 7.260787 8.772270 31 C 8.189155 11.689432 14.721561 8.484731 10.007418 32 H 2.771182 2.347687 6.058268 3.301318 4.101743 33 H 3.279854 3.887675 7.436093 2.584888 2.072613 34 H 3.390600 2.298058 6.352011 3.351413 2.058505 35 H 4.375492 4.965113 6.944548 2.514222 5.178662 36 H 4.786872 3.932772 5.450965 3.088270 5.164517 37 H 3.825564 4.624327 7.066252 3.836858 5.931793 38 H 5.200349 4.596735 6.392713 0.976322 2.441928 39 H 6.453542 4.490114 4.496863 2.319358 3.862089 40 H 6.927128 2.570882 2.606849 5.836095 5.194238 41 H 8.345636 5.192454 2.595331 4.753419 5.457015 42 H 5.849619 3.386099 6.079280 4.871489 2.131499 43 H 2.447901 6.803975 11.093742 6.175761 6.676114 44 H 8.004223 6.338981 7.069723 4.613563 3.127904 45 H 4.436946 8.684154 12.658764 7.045622 7.964530 46 H 4.894650 7.421976 10.131596 3.959473 5.995464 47 H 6.780632 10.840879 14.517541 8.505530 9.636043 48 H 7.110598 9.882610 12.395969 6.213139 8.106649 6 7 8 9 10 6 N 0.000000 7 N 5.076117 0.000000 8 N 6.944268 2.253803 0.000000 9 N 7.605097 10.653213 12.650170 0.000000 10 C 3.219790 2.971850 4.484023 10.358023 0.000000 11 C 2.491774 4.450187 5.925832 10.037604 1.560251 12 C 3.560771 2.423776 3.604928 10.391080 1.545683 13 C 4.661754 3.413567 4.376831 11.802371 1.533382 14 C 3.018256 5.374891 7.004319 10.083378 2.548245 15 C 1.296953 4.883746 6.482464 8.864026 2.551787 16 C 5.512590 4.289723 4.634774 12.902612 2.575381 17 C 5.488476 3.707327 4.706382 12.196297 2.545598 18 C 1.375811 5.973021 7.738676 6.862020 4.427785 19 C 6.842757 5.211845 5.178279 14.200133 3.864622 20 C 6.823626 4.730796 5.240646 13.550682 3.840644 21 C 6.036101 2.196825 1.321908 12.239352 3.590371 22 C 2.313000 6.458704 7.928458 7.772945 4.804333 23 C 7.386170 5.372003 5.440568 14.472761 4.330026 24 C 2.450739 6.681843 8.582159 5.392649 5.533351 25 C 6.385404 1.323068 1.352047 11.694588 4.115732 26 C 3.739552 7.862318 9.654518 4.830679 6.823004 27 C 2.824418 6.477836 8.557858 4.833367 5.586946 28 C 4.872929 8.715764 10.576182 3.508789 7.918830 29 C 4.208936 7.485480 9.581756 3.511292 6.878029 30 C 5.066115 8.551947 10.547550 2.591306 7.948130 31 C 6.461059 9.681245 11.682726 1.162248 9.264851 32 H 3.327526 4.963802 6.079059 10.931087 2.143289 33 H 2.940090 2.725269 4.166200 9.409671 2.157531 34 H 4.034962 3.299853 3.917331 11.068538 2.192962 35 H 2.782146 5.277342 7.149371 9.292547 2.821638 36 H 4.055068 5.497635 6.954227 11.043894 2.762721 37 H 3.255033 6.380701 7.965394 10.132089 3.498323 38 H 3.769606 1.929060 4.057149 9.677452 1.932008 39 H 5.258207 3.564527 4.956419 11.492172 2.703830 40 H 7.575525 6.043428 5.725201 15.040113 4.727883 41 H 7.566496 5.313062 5.835509 13.962470 4.710959 42 H 6.385551 3.225927 2.150441 12.848453 3.997220 43 H 3.356522 7.315566 8.669444 7.745197 5.823509 44 H 7.091523 2.102306 2.148093 11.856154 4.950859 45 H 4.102943 8.278266 9.914110 5.632488 7.118239 46 H 2.440833 5.731495 7.891688 5.654988 4.800085 47 H 5.840504 9.667157 11.452966 3.488472 8.900265 48 H 4.838901 7.620093 9.775908 3.493138 7.203230 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899118 3.072680 0.000000 15 C 1.504156 2.897941 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394661 3.834269 4.483828 17 C 3.561995 3.640716 1.396149 3.620045 4.910185 18 C 3.670694 4.427433 5.898391 4.273303 2.218158 19 C 4.437438 4.399725 2.449967 4.852041 5.820570 20 C 4.736071 4.805316 2.440510 4.677351 6.162064 21 C 4.891695 2.531991 3.598978 6.106001 5.423369 22 C 3.911302 4.563765 6.183125 4.754480 2.436720 23 C 5.067112 5.086686 2.796763 5.183704 6.521459 24 C 4.933952 5.543797 7.032006 5.322545 3.580381 25 C 5.633453 3.472783 4.210942 6.556561 6.140369 26 C 6.164378 6.685278 8.328180 6.595618 4.727018 27 C 5.209633 5.785443 7.039601 5.365011 4.114398 28 C 7.353956 7.809159 9.428939 7.668561 5.973147 29 C 6.571069 7.051422 8.307947 6.635060 5.499451 30 C 7.534304 7.974411 9.425696 7.691108 6.301630 31 C 8.908446 9.295430 10.723882 8.996532 7.712264 32 H 1.094813 2.819710 2.626512 2.152796 2.108504 33 H 2.798998 1.093196 3.462464 4.140381 2.573200 34 H 2.759438 1.090117 2.832222 4.230136 3.107026 35 H 2.161937 4.171019 3.544616 1.090888 2.736751 36 H 2.170837 4.236392 2.700584 1.093050 3.439774 37 H 2.163770 4.699070 4.013165 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771434 3.741282 39 H 3.746714 3.873323 2.128295 3.621136 4.934112 40 H 5.150160 5.083099 3.426088 5.633013 6.461778 41 H 5.619021 5.714860 3.426162 5.380434 7.020253 42 H 5.078937 2.872484 3.903484 6.380747 5.604767 43 H 4.946233 5.441164 7.184536 5.796175 3.496981 44 H 6.482103 4.455649 5.010256 7.272324 6.979279 45 H 6.352389 6.867391 8.598832 6.902600 4.858217 46 H 4.552316 5.179715 6.189249 4.603395 3.702328 47 H 8.295290 8.715252 10.415144 8.644086 6.871676 48 H 7.033786 7.480742 8.555475 6.964768 6.130229 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631935 6.808522 0.000000 19 C 1.384411 2.782277 7.990683 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720202 4.288935 6.806594 4.478956 4.968624 22 C 6.648116 7.285486 1.372740 7.999759 8.550138 23 C 2.367919 2.385909 8.639042 1.386727 1.385781 24 C 7.903851 7.786318 1.469629 9.254928 9.154903 25 C 4.861507 4.328641 7.237771 5.529093 5.053328 26 C 9.117629 9.145216 2.510049 10.482715 10.510228 27 C 8.097940 7.561352 2.478921 9.399771 8.933404 28 C 10.310584 10.136679 3.778514 11.668288 11.514810 29 C 9.417354 8.728042 3.758380 10.702021 10.089643 30 C 10.451009 9.955829 4.270742 11.774006 11.330045 31 C 11.795467 11.172369 5.699780 13.103956 12.536802 32 H 2.737330 3.840788 4.307101 3.963161 4.805924 33 H 4.134279 4.488497 3.602874 5.466097 5.744432 34 H 2.891726 4.130454 4.755250 4.170798 5.125253 35 H 4.566238 3.837865 4.079910 5.586678 4.992749 36 H 3.377532 2.988430 5.339505 4.157656 3.834860 37 H 4.549274 4.619432 4.296244 5.509129 5.565849 38 H 4.019689 2.911169 4.912680 5.076486 4.230151 39 H 3.350049 1.084237 6.598166 3.866425 2.150024 40 H 2.152632 3.865596 8.642473 1.083369 3.409816 41 H 3.841040 2.165656 8.912945 3.399102 1.084079 42 H 3.644250 4.777207 7.078328 4.329986 5.335706 43 H 7.566090 8.324831 2.218450 8.906878 9.576062 44 H 5.749545 4.879496 7.945279 6.311817 5.509602 45 H 9.243676 9.539395 2.743480 10.610970 10.878276 46 H 7.330857 6.597825 2.663345 8.588051 7.958785 47 H 11.244288 11.168491 4.655468 12.610674 12.545274 48 H 9.755286 8.808448 4.626447 10.985256 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859678 0.000000 23 C 5.029942 8.838850 0.000000 24 C 7.794595 2.538646 9.791058 0.000000 25 C 2.086570 7.652991 5.590009 7.924534 0.000000 26 C 8.852656 3.030026 11.093491 1.402127 9.055863 27 C 7.936154 3.772589 9.744823 1.401826 7.709561 28 C 9.884041 4.412455 12.195323 2.423650 9.872948 29 C 9.069454 4.954927 10.977517 2.423792 8.649596 30 C 9.987234 5.218170 12.148558 2.801346 9.692590 31 C 11.211036 6.623676 13.417962 4.230403 10.765430 32 H 4.929347 4.213961 4.830004 5.685373 6.023656 33 H 3.208298 3.810968 6.127739 4.619805 3.868348 34 H 2.646650 4.575542 5.115140 6.014901 4.133099 35 H 6.382237 4.856908 5.738602 4.878528 6.504966 36 H 6.127419 5.779515 4.325391 6.384890 6.556325 37 H 6.989396 4.637630 5.936470 5.353065 7.577071 38 H 3.679608 5.651634 5.129467 5.596222 3.147046 39 H 4.684164 7.266552 3.374083 7.406543 4.284257 40 H 4.983908 8.500558 2.161516 9.970637 6.271226 41 H 5.760212 9.423681 2.143443 9.829088 5.527613 42 H 1.081255 6.924643 5.119640 8.182928 3.146343 43 H 7.595603 1.080581 9.809720 2.947933 8.457560 44 H 3.131922 8.474913 6.178965 8.491112 1.081304 45 H 9.020321 2.734645 11.339596 2.163449 9.450583 46 H 7.315760 4.032623 8.835664 2.144818 6.982118 47 H 10.746666 5.075064 13.187784 3.407519 10.795583 48 H 9.384394 5.896531 11.128796 3.407726 8.735529 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718732 2.451874 2.452961 1.429058 32 H 6.806536 6.133301 8.072622 7.511669 8.386581 33 H 5.709789 4.911662 6.805003 6.148454 6.999060 34 H 7.048190 6.464230 8.264064 7.770627 8.588567 35 H 6.211562 4.667491 7.149904 5.852131 7.001038 36 H 7.676292 6.349110 8.732408 7.586782 8.698678 37 H 6.506694 5.546834 7.603051 6.796032 7.734541 38 H 6.924812 5.236948 7.774038 6.310447 7.511436 39 H 8.794836 7.002202 9.678293 8.076359 9.363718 40 H 11.139593 10.224132 12.374213 11.553823 12.569818 41 H 11.209316 9.477705 12.141172 10.556058 11.849042 42 H 9.172776 8.486786 10.285341 9.676717 10.519881 43 H 2.924132 4.318471 4.259328 5.319259 5.300021 44 H 9.621328 8.125617 10.326296 8.943207 10.019418 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314967 3.267282 0.000000 34 H 9.949158 2.606434 1.780764 0.000000 35 H 8.242530 3.058884 4.237529 4.730087 0.000000 36 H 9.976701 2.501383 4.709221 4.529974 1.776824 37 H 9.043317 2.479276 4.850798 4.872646 1.774743 38 H 8.676909 4.031684 2.579974 3.457966 3.467103 39 H 10.511521 4.295914 4.523058 4.587545 3.519173 40 H 13.926538 4.492680 6.144101 4.649960 6.461692 41 H 12.992832 5.783575 6.598871 6.127117 5.550910 42 H 11.790444 4.886852 3.595798 2.547120 6.814275 43 H 6.634991 5.148146 4.651355 5.356387 5.914043 44 H 10.994617 6.956055 4.761085 5.185180 7.101983 45 H 4.581163 6.839939 5.913873 7.067260 6.678390 46 H 4.599324 5.561068 4.424147 5.957909 3.807747 47 H 2.672071 8.952576 7.694252 9.104417 8.170292 48 H 2.674057 8.040043 6.640449 8.296732 6.068961 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972044 4.807061 0.000000 39 H 3.126652 4.676646 2.427349 0.000000 40 H 4.968806 6.162074 6.053184 4.949699 0.000000 41 H 4.497176 6.266442 4.782464 2.502806 4.297324 42 H 6.390988 7.161924 4.508358 5.347386 4.613545 43 H 6.816740 5.600458 6.645056 8.327399 9.339370 44 H 7.239613 8.323978 3.672054 4.670913 7.088246 45 H 7.989402 6.720088 7.451798 9.301065 11.178769 46 H 5.514395 4.931876 4.326834 5.982576 9.464926 47 H 9.719777 8.518022 8.804432 10.736518 13.278722 48 H 7.830807 7.208418 6.398053 8.050653 11.895058 41 42 43 44 45 41 H 0.000000 42 H 6.216451 0.000000 43 H 10.468831 7.588603 0.000000 44 H 5.794828 4.163030 9.281432 0.000000 45 H 11.648697 9.217500 2.264304 10.098736 0.000000 46 H 8.457015 7.930630 4.785624 7.373518 4.294284 47 H 13.193120 11.100850 4.711443 11.255863 2.455788 48 H 10.499105 10.081696 6.340762 8.909234 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757885 0.0627440 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6971219297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000002 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3397 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2296 1047. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 -0.000001312 -0.000001082 2 9 0.000000133 -0.000001122 -0.000000514 3 9 0.000000049 0.000000364 -0.000000057 4 8 -0.000000150 0.000000606 0.000000120 5 7 -0.000000025 -0.000000851 0.000001197 6 7 0.000000226 0.000000132 -0.000000652 7 7 -0.000000043 0.000000218 0.000001724 8 7 0.000000067 -0.000000201 0.000002171 9 7 -0.000000041 0.000001475 0.000000014 10 6 0.000000129 -0.000000060 0.000000095 11 6 -0.000000016 -0.000000011 -0.000000608 12 6 -0.000000091 -0.000000472 0.000000561 13 6 0.000000000 0.000000123 -0.000000199 14 6 0.000000190 0.000000296 -0.000001361 15 6 0.000000147 -0.000000777 -0.000000542 16 6 -0.000000130 -0.000000649 0.000000258 17 6 -0.000000128 0.000000737 0.000000051 18 6 -0.000000140 -0.000000519 -0.000000734 19 6 0.000000340 -0.000000379 -0.000000046 20 6 -0.000000218 0.000000832 0.000000163 21 6 0.000000048 -0.000001085 0.000001737 22 6 0.000000379 -0.000001204 -0.000000757 23 6 -0.000000077 0.000000354 -0.000000477 24 6 0.000000132 -0.000000027 -0.000000432 25 6 -0.000000722 -0.000000032 0.000002221 26 6 0.000000209 -0.000000448 -0.000000557 27 6 -0.000000061 0.000000771 -0.000000400 28 6 0.000000050 -0.000000083 -0.000000277 29 6 -0.000000080 0.000001041 -0.000000085 30 6 0.000000025 0.000000763 -0.000000353 31 6 -0.000000405 0.000000956 0.000000110 32 1 0.000000168 -0.000000597 -0.000000998 33 1 -0.000000023 -0.000000634 0.000000661 34 1 0.000000072 -0.000001253 0.000000382 35 1 0.000000029 0.000000939 -0.000001087 36 1 0.000000060 0.000000662 -0.000001276 37 1 0.000000123 0.000000366 -0.000001786 38 1 -0.000000118 0.000000637 0.000000806 39 1 -0.000000107 0.000001198 0.000000269 40 1 0.000000079 -0.000000883 -0.000000374 41 1 -0.000000175 0.000001385 0.000000194 42 1 -0.000000043 -0.000001442 0.000001538 43 1 0.000000287 -0.000001532 -0.000000852 44 1 -0.000000263 0.000000391 0.000002648 45 1 0.000000160 -0.000000947 -0.000000803 46 1 -0.000000057 0.000000933 -0.000000153 47 1 0.000000077 -0.000000286 -0.000000535 48 1 -0.000000200 0.000001629 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000069 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= 3.50D-11 DEPred=-2.40D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-9.91028612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38683 0.61317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 -0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 0.00000 2.84244 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.791584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721244 2.571821 2 9 0 -3.563305 -1.081514 1.750254 3 9 0 -7.003145 -1.086614 -1.416464 4 8 0 -0.861109 0.263019 -1.266416 5 7 0 -2.108796 2.032587 0.713276 6 7 0 1.543382 -1.030780 0.240097 7 7 0 -1.804681 2.730438 -0.400519 8 7 0 -3.487977 3.731862 0.714512 9 7 0 8.626448 0.976595 -1.667287 10 6 0 -1.548773 -0.219157 -0.143082 11 6 0 -0.888388 -1.573939 0.260456 12 6 0 -1.411879 0.799741 1.011147 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801918 -2.522858 -0.936003 15 6 0 0.473209 -1.397041 0.874661 16 6 0 -3.961895 -0.872443 0.475504 17 6 0 -3.506023 -0.265224 -1.770079 18 6 0 2.642918 -0.977241 1.065331 19 6 0 -5.298926 -1.091093 0.190663 20 6 0 -4.839356 -0.472333 -2.107391 21 6 0 -3.115113 2.640398 1.360361 22 6 0 2.394473 -1.319058 2.371414 23 6 0 -5.715841 -0.882088 -1.115289 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661453 3.737622 -0.355468 26 6 0 5.118842 -0.609036 1.251263 27 6 0 3.995112 -0.122736 -0.828460 28 6 0 6.325093 -0.212458 0.699466 29 6 0 5.196992 0.275466 -1.390856 30 6 0 6.371539 0.234041 -0.628604 31 6 0 7.614827 0.643473 -1.202020 32 1 0 -1.536540 -2.017189 1.023374 33 1 0 -0.351222 1.024852 1.150461 34 1 0 -1.821703 0.405570 1.941217 35 1 0 -0.139621 -2.106757 -1.696436 36 1 0 -1.790436 -2.680084 -1.375174 37 1 0 -0.406716 -3.491402 -0.618878 38 1 0 -1.041925 1.220497 -1.327631 39 1 0 -2.795739 0.047137 -2.527375 40 1 0 -5.987950 -1.412744 0.962332 41 1 0 -5.199575 -0.321577 -3.118698 42 1 0 -3.531537 2.262171 2.283750 43 1 0 3.077077 -1.351387 3.208469 44 1 0 -2.680767 4.500108 -1.121929 45 1 0 5.103971 -0.961144 2.277615 46 1 0 3.079666 -0.093605 -1.408906 47 1 0 7.235626 -0.248660 1.288013 48 1 0 5.233728 0.620543 -2.418747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429948 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608798 4.267310 6.290360 0.000000 5 N 5.067099 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325542 8.705770 3.118505 4.790252 7 N 5.927948 4.716944 6.528863 2.779975 1.349082 8 N 7.147248 4.924126 6.333654 4.780939 2.188533 9 N 9.349039 12.825969 15.767179 9.522795 11.046613 10 C 3.857075 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665044 2.951954 6.380743 2.403895 1.447180 13 C 5.008224 2.370380 4.134545 2.416750 2.905473 14 C 3.915704 4.113236 6.383483 2.806028 5.017981 15 C 1.748712 4.142422 7.825694 3.020003 4.295945 16 C 5.219830 1.351878 3.588121 3.733421 3.453942 17 C 6.246783 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244773 9.960813 4.387880 5.635760 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947518 3.769022 6.059552 4.199098 1.341949 22 C 1.711967 5.994779 10.134953 5.131821 5.853407 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620265 11.117792 5.178965 6.584046 25 C 7.067910 5.335867 6.576416 4.017951 2.086813 26 C 4.704571 8.709300 12.421249 6.546679 7.714036 27 C 4.969550 8.043550 11.056060 4.891165 6.654326 28 C 6.078417 9.981975 13.523433 7.465405 8.727594 29 C 6.287439 9.404827 12.275962 6.059391 7.803164 30 C 6.763993 10.300038 13.462802 7.260774 8.772200 31 C 8.189153 11.689403 14.721559 8.484715 10.007340 32 H 2.771179 2.347684 6.058263 3.301317 4.101747 33 H 3.279878 3.887673 7.436092 2.584892 2.072613 34 H 3.390619 2.298056 6.352005 3.351413 2.058505 35 H 4.375480 4.965119 6.944569 2.514220 5.178661 36 H 4.786863 3.932785 5.450981 3.088258 5.164518 37 H 3.825544 4.624328 7.066260 3.836856 5.931793 38 H 5.200369 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862088 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457016 42 H 5.849635 3.386126 6.079309 4.871496 2.131499 43 H 2.447902 6.803962 11.093736 6.175776 6.676117 44 H 8.004247 6.338991 7.069735 4.613562 3.127905 45 H 4.436945 8.684139 12.658761 7.045631 7.964521 46 H 4.894650 7.421948 10.131594 3.959443 5.995372 47 H 6.780631 10.840859 14.517540 8.505530 9.636007 48 H 7.110597 9.882579 12.395968 6.213110 8.106547 6 7 8 9 10 6 N 0.000000 7 N 5.076089 0.000000 8 N 6.944235 2.253803 0.000000 9 N 7.605097 10.653128 12.650050 0.000000 10 C 3.219779 2.971847 4.484031 10.357999 0.000000 11 C 2.491774 4.450185 5.925838 10.037605 1.560251 12 C 3.560743 2.423776 3.604928 10.391020 1.545683 13 C 4.661748 3.413566 4.376849 11.802355 1.533383 14 C 3.018268 5.374886 7.004330 10.083404 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289725 4.634797 12.902592 2.575382 17 C 5.488476 3.707324 4.706401 12.196292 2.545599 18 C 1.375811 5.973001 7.738643 6.862019 4.427778 19 C 6.842752 5.211846 5.178305 14.200118 3.864622 20 C 6.823628 4.730793 5.240669 13.550682 3.840644 21 C 6.036068 2.196824 1.321908 12.239247 3.590379 22 C 2.313000 6.458710 7.928451 7.772943 4.804337 23 C 7.386169 5.372002 5.440595 14.472756 4.330026 24 C 2.450739 6.681802 8.582101 5.392648 5.533338 25 C 6.385374 1.323068 1.352047 11.694480 4.115735 26 C 3.739551 7.862293 9.654472 4.830679 6.822997 27 C 2.824419 6.477757 8.557763 4.833367 5.586922 28 C 4.872929 8.715724 10.576116 3.508789 7.918819 29 C 4.208938 7.485391 9.581645 3.511291 6.878003 30 C 5.066115 8.551877 10.547453 2.591305 7.948110 31 C 6.461059 9.681166 11.682616 1.162248 9.264828 32 H 3.327528 4.963803 6.079070 10.931090 2.143289 33 H 2.940053 2.725272 4.166195 9.409601 2.157531 34 H 4.034936 3.299853 3.917332 11.068480 2.192961 35 H 2.782155 5.277337 7.149379 9.292571 2.821640 36 H 4.055076 5.497627 6.954242 11.043917 2.762719 37 H 3.255054 6.380696 7.965403 10.132137 3.498323 38 H 3.769593 1.929056 4.057151 9.677412 1.932008 39 H 5.258210 3.564522 4.956432 11.492171 2.703829 40 H 7.575518 6.043431 5.725229 15.040096 4.727884 41 H 7.566501 5.313059 5.835532 13.962477 4.710960 42 H 6.385518 3.225927 2.150441 12.848346 3.997231 43 H 3.356522 7.315576 8.669439 7.745193 5.823514 44 H 7.091493 2.102306 2.148093 11.856040 4.950860 45 H 4.102941 8.278265 9.914089 5.632488 7.118238 46 H 2.440836 5.731397 7.891580 5.654987 4.800054 47 H 5.840504 9.667126 11.452909 3.488472 8.900256 48 H 4.838903 7.619981 9.775774 3.493138 7.203198 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072687 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561997 3.640715 1.396149 3.620052 4.910188 18 C 3.670694 4.427412 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736073 4.805315 2.440510 4.677361 6.162067 21 C 4.891701 2.531991 3.598995 6.106012 5.423364 22 C 3.911302 4.563765 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543762 7.031998 5.322559 3.580382 25 C 5.633454 3.472783 4.210951 6.556562 6.140366 26 C 6.164377 6.685254 8.328175 6.595623 4.727017 27 C 5.209635 5.785384 7.039586 5.365040 4.114399 28 C 7.353956 7.809125 9.428932 7.668572 5.973147 29 C 6.571071 7.051358 8.307930 6.635090 5.499452 30 C 7.534305 7.974359 9.425683 7.691130 6.301630 31 C 8.908447 9.295373 10.723867 8.996556 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140375 2.573192 34 H 2.759437 1.090117 2.832218 4.230136 3.107020 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741286 39 H 3.746715 3.873321 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633024 6.461773 41 H 5.619024 5.714859 3.426162 5.380445 7.020257 42 H 5.078946 2.872485 3.903506 6.380763 5.604762 43 H 4.946233 5.441167 7.184536 5.796171 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352387 6.867384 8.598831 6.902595 4.858214 46 H 4.552319 5.179643 6.189230 4.603433 3.702329 47 H 8.295290 8.715225 10.415138 8.644093 6.871676 48 H 7.033789 7.480667 8.555455 6.964806 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808523 0.000000 19 C 1.384410 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720224 4.288952 6.806561 4.478980 4.968643 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639040 1.386728 1.385781 24 C 7.903838 7.786318 1.469629 9.254919 9.154905 25 C 4.861519 4.328649 7.237745 5.529106 5.053337 26 C 9.117619 9.145218 2.510049 10.482706 10.510231 27 C 8.097922 7.561348 2.478921 9.399759 8.933404 28 C 10.310571 10.136680 3.778514 11.668277 11.514813 29 C 9.417335 8.728037 3.758380 10.702007 10.089643 30 C 10.450992 9.955826 4.270742 11.773994 11.330046 31 C 11.795448 11.172365 5.699779 13.103942 12.536802 32 H 2.737326 3.840784 4.307101 3.963156 4.805919 33 H 4.134278 4.488498 3.602846 5.466096 5.744433 34 H 2.891722 4.130450 4.755227 4.170793 5.125248 35 H 4.566250 3.837881 4.079912 5.586693 4.992768 36 H 3.377546 2.988434 5.339510 4.157672 3.834869 37 H 4.549277 4.619437 4.296258 5.509134 5.565856 38 H 4.019691 2.911170 4.912675 5.076487 4.230152 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644278 4.777227 7.078293 4.330018 5.335730 43 H 7.566083 8.324836 2.218450 8.906869 9.576065 44 H 5.749555 4.879502 7.945255 6.311828 5.509611 45 H 9.243669 9.539399 2.743479 10.610962 10.878280 46 H 7.330837 6.597818 2.663345 8.588038 7.958783 47 H 11.244277 11.168493 4.655468 12.610664 12.545278 48 H 9.755265 8.808440 4.626447 10.985241 10.136979 21 22 23 24 25 21 C 0.000000 22 C 6.859669 0.000000 23 C 5.029964 8.838848 0.000000 24 C 7.794539 2.538645 9.791055 0.000000 25 C 2.086570 7.652992 5.590021 7.924484 0.000000 26 C 8.852612 3.030026 11.093488 1.402127 9.055828 27 C 7.936066 3.772588 9.744819 1.401826 7.709472 28 C 9.883980 4.412454 12.195320 2.423649 9.872894 29 C 9.069354 4.954926 10.977512 2.423791 8.649492 30 C 9.987147 5.218168 12.148554 2.801346 9.692504 31 C 11.210938 6.623674 13.417957 4.230403 10.765331 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810968 6.127738 4.619760 3.868348 34 H 2.646651 4.575539 5.115134 6.014866 4.133100 35 H 6.382244 4.856902 5.738621 4.878538 6.504967 36 H 6.127435 5.779513 4.325406 6.384901 6.556327 37 H 6.989405 4.637626 5.936477 5.353092 7.577072 38 H 3.679610 5.651645 5.129468 5.596206 3.147045 39 H 4.684175 7.266561 3.374083 7.406547 4.284262 40 H 4.983932 8.500547 2.161516 9.970625 6.271240 41 H 5.760229 9.423686 2.143443 9.829094 5.527621 42 H 1.081255 6.924628 5.119669 8.182870 3.146343 43 H 7.595596 1.080581 9.809716 2.947932 8.457564 44 H 3.131922 8.474916 6.178976 8.491063 1.081304 45 H 9.020300 2.734645 11.339594 2.163448 9.450574 46 H 7.315661 4.032622 8.835658 2.144818 6.982012 47 H 10.746613 5.075064 13.187782 3.407519 10.795539 48 H 9.384275 5.896530 11.128790 3.407726 8.735399 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133304 8.072623 7.511672 8.386584 33 H 5.709760 4.911589 6.804963 6.148377 6.998998 34 H 7.048165 6.464175 8.264030 7.770567 8.588517 35 H 6.211564 4.667520 7.149912 5.852162 7.001057 36 H 7.676297 6.349133 8.732418 7.586808 8.698697 37 H 6.506708 5.546884 7.603075 6.796086 7.734582 38 H 6.924806 5.236906 7.774023 6.310401 7.511404 39 H 8.794843 7.002202 9.678299 8.076358 9.363720 40 H 11.139581 10.224118 12.374200 11.553808 12.569803 41 H 11.209323 9.477711 12.141180 10.556064 11.849049 42 H 9.172727 8.486700 10.285276 9.676618 10.519793 43 H 2.924132 4.318468 4.259327 5.319256 5.300018 44 H 9.621294 8.125526 10.326242 8.943098 10.019329 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314900 3.267284 0.000000 34 H 9.949103 2.606438 1.780764 0.000000 35 H 8.242553 3.058884 4.237519 4.730085 0.000000 36 H 9.976722 2.501385 4.709216 4.529977 1.776824 37 H 9.043362 2.479274 4.850793 4.872645 1.774743 38 H 8.676871 4.031684 2.579978 3.457965 3.467100 39 H 10.511521 4.295909 4.523059 4.587541 3.519187 40 H 13.926522 4.492675 6.144100 4.649956 6.461707 41 H 12.992840 5.783570 6.598872 6.127112 5.550931 42 H 11.790344 4.886868 3.595790 2.547121 6.814287 43 H 6.634988 5.148145 4.651359 5.356386 5.914036 44 H 10.994513 6.956058 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913864 7.067251 6.678381 46 H 4.599323 5.561072 4.424059 5.957845 3.807789 47 H 2.672071 8.952577 7.694220 9.104389 8.170296 48 H 2.674057 8.040047 6.640360 8.296663 6.069002 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126649 4.676649 2.427349 0.000000 40 H 4.968825 6.162080 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391013 7.161938 4.508361 5.347401 4.613578 43 H 6.816737 5.600452 6.645071 8.327409 9.339358 44 H 7.239612 8.323978 3.672052 4.670915 7.088259 45 H 7.989397 6.720085 7.451805 9.301074 11.178758 46 H 5.514427 4.931939 4.326775 5.982572 9.464912 47 H 9.719783 8.518039 8.804423 10.736525 13.278710 48 H 7.830841 7.208483 6.397992 8.050648 11.895042 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588589 0.000000 44 H 5.794836 4.163030 9.281439 0.000000 45 H 11.648704 9.217473 2.264306 10.098729 0.000000 46 H 8.457020 7.930536 4.785622 7.373408 4.294283 47 H 13.193129 11.100791 4.711442 11.255819 2.455788 48 H 10.499111 10.081582 6.340758 8.909097 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978351460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3447 3151. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1343 228. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000001370 -0.000000904 2 9 0.000000174 -0.000001174 -0.000000254 3 9 -0.000000018 0.000000359 -0.000000131 4 8 -0.000000093 0.000000618 0.000000257 5 7 -0.000000174 -0.000000436 0.000001353 6 7 0.000000075 -0.000000077 -0.000000621 7 7 -0.000000125 0.000000096 0.000001585 8 7 -0.000000224 -0.000000732 0.000002381 9 7 -0.000000167 0.000001373 0.000000073 10 6 -0.000000030 -0.000000028 0.000000019 11 6 0.000000083 -0.000000213 -0.000000782 12 6 0.000000037 -0.000000674 0.000000579 13 6 -0.000000008 0.000000074 -0.000000008 14 6 0.000000076 0.000000470 -0.000001265 15 6 0.000000119 -0.000000426 -0.000000735 16 6 0.000000060 -0.000000463 -0.000000331 17 6 -0.000000065 0.000000752 0.000000160 18 6 0.000000138 -0.000000422 -0.000000640 19 6 0.000000048 -0.000000419 -0.000000254 20 6 -0.000000096 0.000000862 0.000000078 21 6 -0.000000098 -0.000000895 0.000001670 22 6 0.000000178 -0.000001155 -0.000000785 23 6 -0.000000020 0.000000254 -0.000000015 24 6 0.000000064 -0.000000049 -0.000000499 25 6 -0.000000177 0.000000055 0.000002210 26 6 0.000000087 -0.000000387 -0.000000584 27 6 -0.000000042 0.000000662 -0.000000240 28 6 0.000000055 -0.000000016 -0.000000448 29 6 -0.000000100 0.000001039 -0.000000109 30 6 -0.000000056 0.000000693 -0.000000195 31 6 -0.000000106 0.000001094 -0.000000050 32 1 0.000000181 -0.000000655 -0.000000949 33 1 0.000000003 -0.000000648 0.000000626 34 1 0.000000094 -0.000001149 0.000000369 35 1 0.000000012 0.000000900 -0.000001079 36 1 0.000000076 0.000000635 -0.000001295 37 1 0.000000162 0.000000300 -0.000001822 38 1 -0.000000156 0.000000669 0.000000768 39 1 -0.000000163 0.000001208 0.000000237 40 1 0.000000145 -0.000000872 -0.000000368 41 1 -0.000000175 0.000001391 0.000000171 42 1 0.000000025 -0.000001431 0.000001429 43 1 0.000000264 -0.000001574 -0.000000862 44 1 -0.000000333 0.000000469 0.000002634 45 1 0.000000186 -0.000000945 -0.000000762 46 1 -0.000000083 0.000000930 -0.000000185 47 1 0.000000085 -0.000000290 -0.000000507 48 1 -0.000000181 0.000001595 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002634 RMS 0.000000727 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 0.000000021 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -2.59D-11 DEPred=-3.79D-11 R= 6.84D-01 Trust test= 6.84D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-9.49701241D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75070 0.24930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 0.00000 -0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 0.00000 -0.00000 0.00000 0.00000 2.50024 R13 2.49804 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-0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 -0.00000 -0.00000 -0.00000 -0.00000 -3.13595 D102 0.01396 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D103 0.00488 -0.00000 -0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 -0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 -0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.265137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721233 2.571823 2 9 0 -3.563307 -1.081518 1.750251 3 9 0 -7.003141 -1.086618 -1.416473 4 8 0 -0.861108 0.263028 -1.266411 5 7 0 -2.108803 2.032588 0.713284 6 7 0 1.543384 -1.030778 0.240097 7 7 0 -1.804688 2.730443 -0.400509 8 7 0 -3.487992 3.731856 0.714519 9 7 0 8.626455 0.976574 -1.667295 10 6 0 -1.548773 -0.219153 -0.143079 11 6 0 -0.888386 -1.573935 0.260456 12 6 0 -1.411884 0.799742 1.011153 13 6 0 -3.027571 -0.455751 -0.472383 14 6 0 -0.801915 -2.522852 -0.936005 15 6 0 0.473210 -1.397036 0.874662 16 6 0 -3.961895 -0.872445 0.475501 17 6 0 -3.506021 -0.265220 -1.770079 18 6 0 2.642919 -0.977236 1.065331 19 6 0 -5.298925 -1.091098 0.190657 20 6 0 -4.839353 -0.472331 -2.107394 21 6 0 -3.115125 2.640393 1.360366 22 6 0 2.394473 -1.319049 2.371415 23 6 0 -5.715838 -0.882090 -1.115295 24 6 0 3.936049 -0.568144 0.499409 25 6 0 -2.661465 3.737623 -0.355458 26 6 0 5.118843 -0.609027 1.251265 27 6 0 3.995117 -0.122749 -0.828466 28 6 0 6.325095 -0.212454 0.699466 29 6 0 5.196998 0.275447 -1.390863 30 6 0 6.371544 0.234030 -0.628609 31 6 0 7.614833 0.643457 -1.202027 32 1 0 -1.536538 -2.017187 1.023373 33 1 0 -0.351227 1.024856 1.150468 34 1 0 -1.821708 0.405569 1.941221 35 1 0 -0.139619 -2.106748 -1.696437 36 1 0 -1.790432 -2.680079 -1.375175 37 1 0 -0.406710 -3.491395 -0.618881 38 1 0 -1.041927 1.220505 -1.327624 39 1 0 -2.795736 0.047144 -2.527374 40 1 0 -5.987950 -1.412752 0.962324 41 1 0 -5.199570 -0.321573 -3.118702 42 1 0 -3.531551 2.262160 2.283753 43 1 0 3.077077 -1.351375 3.208471 44 1 0 -2.680779 4.500111 -1.121916 45 1 0 5.103970 -0.961123 2.277621 46 1 0 3.079672 -0.093625 -1.408914 47 1 0 7.235627 -0.248649 1.288016 48 1 0 5.233736 0.620513 -2.418758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608794 4.267310 6.290360 0.000000 5 N 5.067094 3.590061 6.182221 2.933816 0.000000 6 N 2.560281 5.325545 8.705770 3.118506 4.790259 7 N 5.927942 4.716944 6.528863 2.779976 1.349082 8 N 7.147242 4.924123 6.333649 4.780938 2.188533 9 N 9.349039 12.825976 15.767179 9.522799 11.046632 10 C 3.857072 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359229 2.388828 3.834250 12 C 3.665038 2.951954 6.380743 2.403895 1.447180 13 C 5.008223 2.370380 4.134545 2.416750 2.905472 14 C 3.915707 4.113235 6.383481 2.806029 5.017981 15 C 1.748712 4.142424 7.825694 3.020001 4.295946 16 C 5.219830 1.351878 3.588121 3.733421 3.453941 17 C 6.246781 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244777 9.960813 4.387879 5.635765 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390010 4.108629 2.353020 4.132122 4.656903 21 C 5.947513 3.769018 6.059548 4.199097 1.341949 22 C 1.711967 5.994782 10.134953 5.131818 5.853406 23 C 7.483951 3.589502 1.337793 4.990244 4.984952 24 C 3.977823 7.620269 11.117793 5.178966 6.584056 25 C 7.067904 5.335865 6.576414 4.017951 2.086813 26 C 4.704571 8.709303 12.421249 6.546678 7.714040 27 C 4.969550 8.043556 11.056061 4.891170 6.654345 28 C 6.078417 9.981979 13.523433 7.465405 8.727602 29 C 6.287439 9.404833 12.275963 6.059397 7.803185 30 C 6.763993 10.300044 13.462802 7.260777 8.772215 31 C 8.189154 11.689410 14.721560 8.484719 10.007357 32 H 2.771180 2.347684 6.058264 3.301317 4.101746 33 H 3.279872 3.887674 7.436092 2.584891 2.072613 34 H 3.390614 2.298057 6.352007 3.351413 2.058505 35 H 4.375483 4.965118 6.944565 2.514221 5.178662 36 H 4.786866 3.932782 5.450978 3.088260 5.164518 37 H 3.825549 4.624327 7.066259 3.836856 5.931793 38 H 5.200364 4.596736 6.392714 0.976322 2.441927 39 H 6.453549 4.490114 4.496863 2.319357 3.862088 40 H 6.927122 2.570883 2.606848 5.836095 5.194243 41 H 8.345638 5.192454 2.595332 4.753419 5.457016 42 H 5.849630 3.386121 6.079304 4.871494 2.131499 43 H 2.447902 6.803964 11.093737 6.175773 6.676116 44 H 8.004241 6.338989 7.069733 4.613562 3.127905 45 H 4.436945 8.684141 12.658761 7.045628 7.964518 46 H 4.894650 7.421956 10.131595 3.959452 5.995397 47 H 6.780631 10.840862 14.517540 8.505529 9.636012 48 H 7.110598 9.882587 12.395969 6.213118 8.106573 6 7 8 9 10 6 N 0.000000 7 N 5.076095 0.000000 8 N 6.944242 2.253803 0.000000 9 N 7.605097 10.653147 12.650076 0.000000 10 C 3.219781 2.971848 4.484029 10.358004 0.000000 11 C 2.491774 4.450185 5.925836 10.037605 1.560251 12 C 3.560749 2.423776 3.604928 10.391034 1.545683 13 C 4.661749 3.413567 4.376845 11.802359 1.533383 14 C 3.018265 5.374887 7.004328 10.083398 2.548246 15 C 1.296953 4.883744 6.482461 8.864026 2.551787 16 C 5.512584 4.289725 4.634793 12.902597 2.575382 17 C 5.488476 3.707324 4.706398 12.196294 2.545599 18 C 1.375811 5.973005 7.738649 6.862019 4.427779 19 C 6.842753 5.211846 5.178301 14.200121 3.864622 20 C 6.823628 4.730794 5.240665 13.550682 3.840644 21 C 6.036075 2.196824 1.321908 12.239270 3.590377 22 C 2.313000 6.458707 7.928451 7.772943 4.804336 23 C 7.386169 5.372002 5.440590 14.472757 4.330026 24 C 2.450739 6.681811 8.582113 5.392649 5.533341 25 C 6.385381 1.323068 1.352047 11.694504 4.115734 26 C 3.739551 7.862296 9.654479 4.830679 6.822998 27 C 2.824419 6.477777 8.557786 4.833367 5.586928 28 C 4.872929 8.715731 10.576128 3.508789 7.918821 29 C 4.208937 7.485413 9.581672 3.511291 6.878010 30 C 5.066115 8.551893 10.547474 2.591305 7.948115 31 C 6.461059 9.681184 11.682640 1.162248 9.264834 32 H 3.327528 4.963802 6.079067 10.931089 2.143289 33 H 2.940061 2.725271 4.166196 9.409617 2.157531 34 H 4.034942 3.299853 3.917332 11.068493 2.192961 35 H 2.782153 5.277338 7.149378 9.292565 2.821639 36 H 4.055074 5.497629 6.954239 11.043911 2.762719 37 H 3.255049 6.380697 7.965401 10.132126 3.498323 38 H 3.769596 1.929057 4.057151 9.677421 1.932008 39 H 5.258210 3.564523 4.956429 11.492172 2.703829 40 H 7.575520 6.043431 5.725224 15.040100 4.727884 41 H 7.566500 5.313059 5.835527 13.962476 4.710960 42 H 6.385525 3.225927 2.150441 12.848370 3.997229 43 H 3.356522 7.315573 8.669439 7.745194 5.823513 44 H 7.091499 2.102306 2.148093 11.856066 4.950860 45 H 4.102942 8.278261 9.914088 5.632488 7.118237 46 H 2.440835 5.731424 7.891609 5.654987 4.800063 47 H 5.840504 9.667130 11.452917 3.488472 8.900257 48 H 4.838903 7.620010 9.775808 3.493138 7.203207 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072685 0.000000 15 C 1.504156 2.897937 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394662 3.834275 4.483825 17 C 3.561996 3.640715 1.396149 3.620051 4.910187 18 C 3.670694 4.427416 5.898387 4.273307 2.218158 19 C 4.437438 4.399725 2.449967 4.852049 5.820567 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891699 2.531991 3.598992 6.106010 5.423365 22 C 3.911302 4.563764 6.183125 4.754478 2.436720 23 C 5.067113 5.086685 2.796763 5.183714 6.521458 24 C 4.933953 5.543770 7.031999 5.322556 3.580382 25 C 5.633454 3.472783 4.210949 6.556562 6.140367 26 C 6.164378 6.685258 8.328176 6.595623 4.727017 27 C 5.209635 5.785399 7.039590 5.365032 4.114399 28 C 7.353956 7.809131 9.428933 7.668570 5.973147 29 C 6.571070 7.051374 8.307935 6.635083 5.499452 30 C 7.534305 7.974371 9.425686 7.691125 6.301630 31 C 8.908446 9.295386 10.723870 8.996550 7.712264 32 H 1.094813 2.819712 2.626509 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573194 34 H 2.759437 1.090117 2.832219 4.230136 3.107021 35 H 2.161937 4.171017 3.544625 1.090888 2.736750 36 H 2.170837 4.236392 2.700589 1.093050 3.439774 37 H 2.163770 4.699069 4.013167 1.093083 2.718689 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873321 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633022 6.461774 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078944 2.872485 3.903501 6.380760 5.604763 43 H 4.946233 5.441166 7.184536 5.796172 3.496981 44 H 6.482103 4.455649 5.010262 7.272324 6.979277 45 H 6.352388 6.867382 8.598830 6.902598 4.858215 46 H 4.552318 5.179662 6.189236 4.603423 3.702329 47 H 8.295290 8.715228 10.415139 8.644093 6.871676 48 H 7.033788 7.480687 8.555461 6.964796 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631927 6.808523 0.000000 19 C 1.384410 2.782277 7.990676 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720220 4.288948 6.806568 4.478975 4.968639 22 C 6.648110 7.285490 1.372740 7.999752 8.550140 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903841 7.786318 1.469629 9.254921 9.154905 25 C 4.861517 4.328647 7.237750 5.529103 5.053335 26 C 9.117621 9.145217 2.510049 10.482708 10.510230 27 C 8.097927 7.561350 2.478921 9.399762 8.933405 28 C 10.310573 10.136680 3.778514 11.668279 11.514812 29 C 9.417340 8.728039 3.758380 10.702011 10.089644 30 C 10.450996 9.955827 4.270742 11.773997 11.330046 31 C 11.795452 11.172366 5.699779 13.103945 12.536802 32 H 2.737327 3.840785 4.307101 3.963157 4.805920 33 H 4.134278 4.488498 3.602851 5.466096 5.744433 34 H 2.891722 4.130450 4.755232 4.170794 5.125249 35 H 4.566247 3.837878 4.079912 5.586690 4.992765 36 H 3.377543 2.988434 5.339509 4.157669 3.834868 37 H 4.549276 4.619436 4.296255 5.509133 5.565855 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642464 1.083369 3.409815 41 H 3.841040 2.165656 8.912949 3.399102 1.084079 42 H 3.644273 4.777223 7.078300 4.330012 5.335726 43 H 7.566084 8.324835 2.218450 8.906871 9.576064 44 H 5.749553 4.879500 7.945260 6.311826 5.509608 45 H 9.243669 9.539397 2.743479 10.610963 10.878279 46 H 7.330843 6.597821 2.663345 8.588042 7.958784 47 H 11.244278 11.168492 4.655468 12.610666 12.545277 48 H 9.755271 8.808443 4.626447 10.985245 10.136981 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029959 8.838848 0.000000 24 C 7.794551 2.538645 9.791055 0.000000 25 C 2.086570 7.652991 5.590018 7.924495 0.000000 26 C 8.852619 3.030026 11.093488 1.402127 9.055833 27 C 7.936088 3.772589 9.744820 1.401826 7.709494 28 C 9.883991 4.412454 12.195321 2.423649 9.872904 29 C 9.069378 4.954926 10.977514 2.423792 8.649518 30 C 9.987166 5.218169 12.148555 2.801346 9.692524 31 C 11.210960 6.623675 13.417958 4.230403 10.765354 32 H 4.929356 4.213960 4.830000 5.685374 6.023660 33 H 3.208294 3.810968 6.127738 4.619769 3.868348 34 H 2.646651 4.575539 5.115135 6.014874 4.133100 35 H 6.382243 4.856904 5.738618 4.878536 6.504967 36 H 6.127432 5.779514 4.325403 6.384899 6.556327 37 H 6.989403 4.637627 5.936476 5.353086 7.577072 38 H 3.679610 5.651642 5.129467 5.596209 3.147046 39 H 4.684172 7.266559 3.374083 7.406546 4.284260 40 H 4.983928 8.500549 2.161516 9.970628 6.271237 41 H 5.760226 9.423685 2.143443 9.829093 5.527619 42 H 1.081255 6.924630 5.119663 8.182882 3.146343 43 H 7.595596 1.080581 9.809717 2.947932 8.457562 44 H 3.131922 8.474914 6.178973 8.491073 1.081304 45 H 9.020299 2.734645 11.339593 2.163448 9.450571 46 H 7.315688 4.032622 8.835660 2.144818 6.982041 47 H 10.746621 5.075064 13.187782 3.407519 10.795545 48 H 9.384305 5.896530 11.128792 3.407726 8.735433 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806537 6.133303 8.072623 7.511672 8.386583 33 H 5.709764 4.911607 6.804970 6.148396 6.999012 34 H 7.048169 6.464189 8.264036 7.770582 8.588528 35 H 6.211565 4.667512 7.149911 5.852154 7.001053 36 H 7.676297 6.349127 8.732416 7.586802 8.698692 37 H 6.506707 5.546872 7.603071 6.796072 7.734573 38 H 6.924806 5.236917 7.774025 6.310413 7.511411 39 H 8.794841 7.002202 9.678298 8.076359 9.363720 40 H 11.139583 10.224122 12.374202 11.553812 12.569807 41 H 11.209321 9.477710 12.141179 10.556064 11.849048 42 H 9.172735 8.486721 10.285288 9.676642 10.519812 43 H 2.924132 4.318469 4.259327 5.319257 5.300019 44 H 9.621298 8.125549 10.326252 8.943125 10.019349 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314915 3.267283 0.000000 34 H 9.949115 2.606437 1.780764 0.000000 35 H 8.242548 3.058884 4.237521 4.730086 0.000000 36 H 9.976717 2.501384 4.709217 4.529976 1.776824 37 H 9.043352 2.479274 4.850794 4.872645 1.774743 38 H 8.676880 4.031684 2.579977 3.457966 3.467101 39 H 10.511521 4.295910 4.523059 4.587542 3.519185 40 H 13.926526 4.492676 6.144101 4.649957 6.461704 41 H 12.992838 5.783571 6.598872 6.127113 5.550927 42 H 11.790366 4.886865 3.595791 2.547121 6.814284 43 H 6.634989 5.148145 4.651357 5.356386 5.914038 44 H 10.994537 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839938 5.913862 7.067250 6.678385 46 H 4.599323 5.561071 4.424083 5.957862 3.807777 47 H 2.672071 8.952577 7.694224 9.104393 8.170296 48 H 2.674057 8.040046 6.640383 8.296681 6.068991 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972036 4.807059 0.000000 39 H 3.126650 4.676649 2.427349 0.000000 40 H 4.968821 6.162078 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391008 7.161935 4.508361 5.347398 4.613572 43 H 6.816738 5.600454 6.645067 8.327407 9.339361 44 H 7.239612 8.323978 3.672053 4.670914 7.088257 45 H 7.989400 6.720089 7.451801 9.301072 11.178760 46 H 5.514417 4.931922 4.326791 5.982574 9.464916 47 H 9.719783 8.518038 8.804423 10.736523 13.278712 48 H 7.830831 7.208466 6.398008 8.050651 11.895046 41 42 43 44 45 41 H 0.000000 42 H 6.216469 0.000000 43 H 10.468835 7.588591 0.000000 44 H 5.794833 4.163030 9.281436 0.000000 45 H 11.648702 9.217473 2.264305 10.098725 0.000000 46 H 8.457020 7.930560 4.785623 7.373438 4.294283 47 H 13.193127 11.100800 4.711442 11.255825 2.455788 48 H 10.499111 10.081611 6.340759 8.909132 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757878 0.0627443 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6976797054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000246 -0.000001399 -0.000000958 2 9 0.000000164 -0.000001161 -0.000000317 3 9 -0.000000023 0.000000364 -0.000000119 4 8 -0.000000109 0.000000635 0.000000234 5 7 -0.000000081 -0.000000515 0.000001278 6 7 0.000000057 -0.000000068 -0.000000604 7 7 -0.000000236 0.000000083 0.000001588 8 7 -0.000000211 -0.000000604 0.000002259 9 7 -0.000000136 0.000001405 0.000000064 10 6 0.000000027 -0.000000026 0.000000037 11 6 0.000000111 -0.000000192 -0.000000744 12 6 0.000000014 -0.000000636 0.000000562 13 6 0.000000005 0.000000082 -0.000000040 14 6 0.000000088 0.000000453 -0.000001278 15 6 0.000000120 -0.000000415 -0.000000713 16 6 0.000000062 -0.000000500 -0.000000168 17 6 -0.000000101 0.000000753 0.000000103 18 6 0.000000096 -0.000000441 -0.000000645 19 6 0.000000057 -0.000000410 -0.000000229 20 6 -0.000000109 0.000000853 0.000000089 21 6 -0.000000046 -0.000000908 0.000001689 22 6 0.000000215 -0.000001144 -0.000000775 23 6 -0.000000016 0.000000276 -0.000000113 24 6 0.000000065 -0.000000058 -0.000000500 25 6 -0.000000175 0.000000052 0.000002280 26 6 0.000000156 -0.000000395 -0.000000577 27 6 -0.000000031 0.000000688 -0.000000283 28 6 0.000000062 0.000000009 -0.000000547 29 6 0.000000004 0.000001056 -0.000000043 30 6 0.000000005 0.000000723 -0.000000225 31 6 -0.000000305 0.000001014 0.000000039 32 1 0.000000171 -0.000000659 -0.000000952 33 1 -0.000000001 -0.000000650 0.000000631 34 1 0.000000084 -0.000001168 0.000000376 35 1 0.000000012 0.000000904 -0.000001078 36 1 0.000000064 0.000000636 -0.000001300 37 1 0.000000157 0.000000303 -0.000001819 38 1 -0.000000145 0.000000652 0.000000784 39 1 -0.000000155 0.000001196 0.000000246 40 1 0.000000132 -0.000000870 -0.000000359 41 1 -0.000000168 0.000001386 0.000000189 42 1 -0.000000004 -0.000001447 0.000001501 43 1 0.000000268 -0.000001572 -0.000000861 44 1 -0.000000333 0.000000444 0.000002651 45 1 0.000000178 -0.000000969 -0.000000770 46 1 -0.000000093 0.000000938 -0.000000175 47 1 0.000000058 -0.000000305 -0.000000516 48 1 -0.000000201 0.000001606 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002651 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000024 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= -2.23D-11 DEPred=-3.27D-12 R= 6.82D+00 Trust test= 6.82D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.11840914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 -0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 -0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90684 -0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 -0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 -0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 -0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 -0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A78 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12605 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13260 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 0.00000 0.00000 0.00001 0.00001 3.10188 D9 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99422 D11 1.08934 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0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000036 0.000004 NO Predicted change in Energy=-8.051068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721273 2.571816 2 9 0 -3.563300 -1.081503 1.750262 3 9 0 -7.003155 -1.086602 -1.416441 4 8 0 -0.861111 0.262998 -1.266429 5 7 0 -2.108778 2.032586 0.713257 6 7 0 1.543377 -1.030787 0.240098 7 7 0 -1.804665 2.730426 -0.400546 8 7 0 -3.487941 3.731876 0.714493 9 7 0 8.626432 0.976645 -1.667267 10 6 0 -1.548772 -0.219168 -0.143088 11 6 0 -0.888392 -1.573950 0.260456 12 6 0 -1.411868 0.799737 1.011133 13 6 0 -3.027573 -0.455758 -0.472382 14 6 0 -0.801926 -2.522875 -0.936000 15 6 0 0.473205 -1.397055 0.874660 16 6 0 -3.961895 -0.872437 0.475512 17 6 0 -3.506030 -0.265235 -1.770076 18 6 0 2.642914 -0.977252 1.065331 19 6 0 -5.298928 -1.091082 0.190678 20 6 0 -4.839365 -0.472338 -2.107382 21 6 0 -3.115083 2.640413 1.360346 22 6 0 2.394471 -1.319081 2.371411 23 6 0 -5.715848 -0.882081 -1.115274 24 6 0 3.936041 -0.568145 0.499413 25 6 0 -2.661426 3.737620 -0.355494 26 6 0 5.118840 -0.609062 1.251257 27 6 0 3.995099 -0.122699 -0.828445 28 6 0 6.325089 -0.212471 0.699465 29 6 0 5.196976 0.275516 -1.390836 30 6 0 6.371528 0.234066 -0.628592 31 6 0 7.614814 0.643512 -1.202004 32 1 0 -1.536546 -2.017194 1.023375 33 1 0 -0.351210 1.024842 1.150443 34 1 0 -1.821693 0.405574 1.941207 35 1 0 -0.139625 -2.106780 -1.696433 36 1 0 -1.790444 -2.680097 -1.375171 37 1 0 -0.406729 -3.491420 -0.618869 38 1 0 -1.041921 1.220476 -1.327648 39 1 0 -2.795747 0.047117 -2.527378 40 1 0 -5.987951 -1.412724 0.962352 41 1 0 -5.199588 -0.321586 -3.118688 42 1 0 -3.531503 2.262197 2.283742 43 1 0 3.077076 -1.351412 3.208466 44 1 0 -2.680739 4.500100 -1.121960 45 1 0 5.103974 -0.961202 2.277599 46 1 0 3.079650 -0.093550 -1.408884 47 1 0 7.235625 -0.248693 1.288006 48 1 0 5.233708 0.620623 -2.418717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429947 0.000000 3 F 8.735252 4.675535 0.000000 4 O 4.608809 4.267310 6.290360 0.000000 5 N 5.067115 3.590064 6.182222 2.933815 0.000000 6 N 2.560281 5.325534 8.705770 3.118503 4.790237 7 N 5.927964 4.716945 6.528862 2.779973 1.349082 8 N 7.147262 4.924135 6.333667 4.780941 2.188533 9 N 9.349038 12.825952 15.767178 9.522785 11.046567 10 C 3.857083 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101155 6.359230 2.388828 3.834250 12 C 3.665058 2.951954 6.380742 2.403896 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905474 14 C 3.915697 4.113240 6.383490 2.806025 5.017981 15 C 1.748711 4.142418 7.825694 3.020006 4.295943 16 C 5.219830 1.351878 3.588121 3.733421 3.453944 17 C 6.246786 3.614188 3.609651 2.743772 3.660497 18 C 2.536637 6.244765 9.960812 4.387882 5.635748 19 C 6.524275 2.333409 2.342486 4.863220 4.495269 20 C 7.390012 4.108629 2.353020 4.132122 4.656904 21 C 5.947532 3.769030 6.059562 4.199100 1.341949 22 C 1.711967 5.994774 10.134951 5.131829 5.853409 23 C 7.483950 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620254 11.117792 5.178963 6.584023 25 C 7.067926 5.335872 6.576422 4.017952 2.086814 26 C 4.704571 8.709292 12.421249 6.546682 7.714027 27 C 4.969550 8.043534 11.056059 4.891152 6.654278 28 C 6.078417 9.981965 13.523433 7.465405 8.727576 29 C 6.287438 9.404810 12.275961 6.059377 7.803112 30 C 6.763992 10.300024 13.462801 7.260767 8.772162 31 C 8.189152 11.689387 14.721558 8.484706 10.007297 32 H 2.771178 2.347683 6.058260 3.301317 4.101749 33 H 3.279896 3.887673 7.436092 2.584894 2.072613 34 H 3.390631 2.298055 6.352003 3.351413 2.058506 35 H 4.375473 4.965123 6.944580 2.514218 5.178660 36 H 4.786858 3.932792 5.450989 3.088251 5.164519 37 H 3.825531 4.624329 7.066265 3.836854 5.931793 38 H 5.200382 4.596737 6.392715 0.976322 2.441926 39 H 6.453556 4.490113 4.496863 2.319356 3.862088 40 H 6.927117 2.570883 2.606847 5.836095 5.194246 41 H 8.345641 5.192454 2.595332 4.753418 5.457017 42 H 5.849647 3.386139 6.079323 4.871499 2.131499 43 H 2.447902 6.803955 11.093734 6.175785 6.676121 44 H 8.004263 6.338995 7.069741 4.613561 3.127905 45 H 4.436944 8.684136 12.658761 7.045640 7.964529 46 H 4.894649 7.421930 10.131592 3.959421 5.995308 47 H 6.780631 10.840851 14.517540 8.505534 9.635997 48 H 7.110597 9.882559 12.395966 6.213089 8.106479 6 7 8 9 10 6 N 0.000000 7 N 5.076075 0.000000 8 N 6.944218 2.253803 0.000000 9 N 7.605097 10.653081 12.649985 0.000000 10 C 3.219773 2.971846 4.484034 10.357985 0.000000 11 C 2.491774 4.450183 5.925840 10.037606 1.560251 12 C 3.560728 2.423776 3.604929 10.390987 1.545683 13 C 4.661745 3.413566 4.376858 11.802346 1.533383 14 C 3.018274 5.374883 7.004335 10.083418 2.548245 15 C 1.296953 4.883743 6.482458 8.864026 2.551788 16 C 5.512578 4.289725 4.634807 12.902581 2.575382 17 C 5.488477 3.707323 4.706411 12.196289 2.545599 18 C 1.375811 5.972992 7.738627 6.862019 4.427775 19 C 6.842749 5.211846 5.178317 14.200109 3.864622 20 C 6.823629 4.730792 5.240681 13.550681 3.840645 21 C 6.036051 2.196824 1.321908 12.239189 3.590383 22 C 2.313000 6.458715 7.928449 7.772941 4.804339 23 C 7.386169 5.372001 5.440608 14.472752 4.330026 24 C 2.450739 6.681782 8.582071 5.392648 5.533332 25 C 6.385358 1.323068 1.352047 11.694421 4.115736 26 C 3.739550 7.862288 9.654457 4.830678 6.822995 27 C 2.824420 6.477707 8.557704 4.833366 5.586906 28 C 4.872928 8.715709 10.576089 3.508789 7.918814 29 C 4.208939 7.485335 9.581577 3.511291 6.877987 30 C 5.066115 8.551840 10.547402 2.591305 7.948099 31 C 6.461059 9.681122 11.682556 1.162248 9.264816 32 H 3.327529 4.963803 6.079075 10.931091 2.143289 33 H 2.940033 2.725274 4.166193 9.409562 2.157531 34 H 4.034922 3.299853 3.917332 11.068447 2.192960 35 H 2.782159 5.277334 7.149383 9.292585 2.821640 36 H 4.055080 5.497623 6.954249 11.043930 2.762717 37 H 3.255066 6.380694 7.965407 10.132164 3.498323 38 H 3.769586 1.929054 4.057152 9.677388 1.932008 39 H 5.258212 3.564520 4.956440 11.492171 2.703829 40 H 7.575515 6.043431 5.725241 15.040086 4.727884 41 H 7.566504 5.313057 5.835543 13.962480 4.710960 42 H 6.385501 3.225927 2.150441 12.848288 3.997236 43 H 3.356522 7.315584 8.669439 7.745191 5.823518 44 H 7.091478 2.102305 2.148093 11.855978 4.950861 45 H 4.102939 8.278278 9.914095 5.632488 7.118242 46 H 2.440838 5.731328 7.891505 5.654987 4.800031 47 H 5.840503 9.667120 11.452891 3.488471 8.900254 48 H 4.838905 7.619907 9.775687 3.493137 7.203177 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072690 0.000000 15 C 1.504156 2.897934 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834282 4.483822 17 C 3.561997 3.640715 1.396149 3.620055 4.910189 18 C 3.670694 4.427401 5.898384 4.273311 2.218158 19 C 4.437438 4.399724 2.449967 4.852058 5.820565 20 C 4.736073 4.805314 2.440510 4.677366 6.162068 21 C 4.891704 2.531991 3.599003 6.106017 5.423362 22 C 3.911302 4.563766 6.183126 4.754475 2.436720 23 C 5.067114 5.086684 2.796763 5.183722 6.521458 24 C 4.933953 5.543743 7.031994 5.322566 3.580382 25 C 5.633455 3.472783 4.210955 6.556564 6.140365 26 C 6.164376 6.685247 8.328174 6.595623 4.727016 27 C 5.209637 5.785347 7.039576 5.365059 4.114400 28 C 7.353956 7.809111 9.428929 7.668575 5.973146 29 C 6.571073 7.051319 8.307920 6.635111 5.499453 30 C 7.534306 7.974330 9.425676 7.691142 6.301630 31 C 8.908447 9.295341 10.723858 8.996570 7.712264 32 H 1.094813 2.819715 2.626506 2.152796 2.108504 33 H 2.798993 1.093196 3.462464 4.140373 2.573189 34 H 2.759436 1.090117 2.832216 4.230136 3.107016 35 H 2.161937 4.171014 3.544632 1.090888 2.736749 36 H 2.170837 4.236392 2.700593 1.093050 3.439774 37 H 2.163770 4.699068 4.013169 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771427 3.741288 39 H 3.746715 3.873321 2.128294 3.621141 4.934120 40 H 5.150161 5.083099 3.426089 5.633031 6.461771 41 H 5.619024 5.714859 3.426162 5.380449 7.020259 42 H 5.078951 2.872485 3.903516 6.380771 5.604759 43 H 4.946233 5.441170 7.184537 5.796169 3.496981 44 H 6.482103 4.455649 5.010266 7.272324 6.979276 45 H 6.352384 6.867390 8.598833 6.902586 4.858212 46 H 4.552322 5.179593 6.189217 4.603463 3.702331 47 H 8.295289 8.715217 10.415137 8.644092 6.871675 48 H 7.033792 7.480618 8.555442 6.964833 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631921 6.808524 0.000000 19 C 1.384410 2.782277 7.990671 0.000000 20 C 2.757059 1.390845 8.142821 2.423865 0.000000 21 C 3.720234 4.288960 6.806545 4.478990 4.968653 22 C 6.648106 7.285494 1.372740 7.999748 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903832 7.786318 1.469629 9.254914 9.154906 25 C 4.861524 4.328654 7.237733 5.529112 5.053343 26 C 9.117615 9.145221 2.510049 10.482703 10.510233 27 C 8.097911 7.561344 2.478922 9.399751 8.933403 28 C 10.310565 10.136682 3.778513 11.668273 11.514815 29 C 9.417323 8.728033 3.758380 10.701999 10.089642 30 C 10.450982 9.955824 4.270742 11.773987 11.330047 31 C 11.795438 11.172362 5.699778 13.103934 12.536802 32 H 2.737324 3.840781 4.307101 3.963154 4.805916 33 H 4.134278 4.488499 3.602832 5.466095 5.744433 34 H 2.891719 4.130448 4.755216 4.170790 5.125246 35 H 4.566256 3.837889 4.079914 5.586702 4.992778 36 H 3.377553 2.988435 5.339512 4.157681 3.834873 37 H 4.549280 4.619438 4.296265 5.509138 5.565859 38 H 4.019692 2.911170 4.912674 5.076487 4.230152 39 H 3.350049 1.084237 6.598175 3.866425 2.150025 40 H 2.152632 3.865596 8.642457 1.083369 3.409815 41 H 3.841041 2.165656 8.912953 3.399102 1.084079 42 H 3.644292 4.777238 7.078275 4.330032 5.335743 43 H 7.566080 8.324839 2.218450 8.906866 9.576066 44 H 5.749559 4.879506 7.945244 6.311833 5.509616 45 H 9.243668 9.539403 2.743478 10.610961 10.878283 46 H 7.330823 6.597811 2.663345 8.588028 7.958780 47 H 11.244273 11.168496 4.655468 12.610661 12.545281 48 H 9.755250 8.808433 4.626447 10.985231 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859667 0.000000 23 C 5.029974 8.838847 0.000000 24 C 7.794510 2.538645 9.791053 0.000000 25 C 2.086570 7.652995 5.590027 7.924459 0.000000 26 C 8.852597 3.030026 11.093488 1.402127 9.055819 27 C 7.936012 3.772587 9.744815 1.401826 7.709415 28 C 9.883954 4.412454 12.195319 2.423649 9.872873 29 C 9.069293 4.954925 10.977509 2.423791 8.649427 30 C 9.987100 5.218167 12.148551 2.801346 9.692458 31 C 11.210884 6.623673 13.417954 4.230402 10.765277 32 H 4.929364 4.213960 4.829996 5.685375 6.023664 33 H 3.208290 3.810971 6.127738 4.619736 3.868347 34 H 2.646651 4.575538 5.115132 6.014848 4.133100 35 H 6.382248 4.856899 5.738631 4.878544 6.504968 36 H 6.127443 5.779511 4.325414 6.384907 6.556329 37 H 6.989410 4.637624 5.936481 5.353106 7.577073 38 H 3.679611 5.651653 5.129468 5.596197 3.147045 39 H 4.684182 7.266566 3.374083 7.406549 4.284265 40 H 4.983943 8.500542 2.161516 9.970619 6.271246 41 H 5.760239 9.423689 2.143443 9.829097 5.527627 42 H 1.081255 6.924623 5.119683 8.182840 3.146343 43 H 7.595594 1.080581 9.809715 2.947931 8.457569 44 H 3.131922 8.474920 6.178981 8.491038 1.081304 45 H 9.020304 2.734646 11.339594 2.163448 9.450585 46 H 7.315593 4.032621 8.835653 2.144818 6.981937 47 H 10.746596 5.075064 13.187782 3.407519 10.795528 48 H 9.384199 5.896528 11.128785 3.407725 8.735314 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429057 32 H 6.806536 6.133306 8.072623 7.511675 8.386585 33 H 5.709751 4.911542 6.804946 6.148330 6.998964 34 H 7.048157 6.464140 8.264015 7.770530 8.588489 35 H 6.211562 4.667540 7.149914 5.852183 7.001069 36 H 7.676296 6.349150 8.732420 7.586827 8.698708 37 H 6.506710 5.546918 7.603084 6.796121 7.734605 38 H 6.924806 5.236878 7.774018 6.310371 7.511385 39 H 8.794847 7.002199 9.678303 8.076355 9.363721 40 H 11.139576 10.224109 12.374194 11.553798 12.569795 41 H 11.209327 9.477713 12.141185 10.556067 11.849053 42 H 9.172709 8.486647 10.285248 9.676558 10.519745 43 H 2.924133 4.318466 4.259327 5.319253 5.300016 44 H 9.621286 8.125468 10.326221 8.943031 10.019281 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786677 0.000000 33 H 8.314863 3.267286 0.000000 34 H 9.949072 2.606440 1.780764 0.000000 35 H 8.242566 3.058884 4.237515 4.730084 0.000000 36 H 9.976734 2.501385 4.709214 4.529978 1.776824 37 H 9.043387 2.479273 4.850791 4.872645 1.774744 38 H 8.676850 4.031684 2.579979 3.457965 3.467099 39 H 10.511521 4.295906 4.523060 4.587539 3.519193 40 H 13.926513 4.492674 6.144100 4.649954 6.461716 41 H 12.992843 5.783567 6.598873 6.127109 5.550941 42 H 11.790290 4.886877 3.595786 2.547122 6.814293 43 H 6.634985 5.148145 4.651364 5.356387 5.914033 44 H 10.994457 6.956059 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913872 7.067256 6.678370 46 H 4.599323 5.561075 4.423997 5.957801 3.807823 47 H 2.672070 8.952576 7.694211 9.104381 8.170293 48 H 2.674057 8.040051 6.640302 8.296617 6.069031 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972029 4.807057 0.000000 39 H 3.126645 4.676650 2.427350 0.000000 40 H 4.968835 6.162084 6.053186 4.949699 0.000000 41 H 4.497187 6.266453 4.782465 2.502807 4.297323 42 H 6.391025 7.161945 4.508363 5.347409 4.613594 43 H 6.816735 5.600449 6.645079 8.327414 9.339352 44 H 7.239611 8.323978 3.672052 4.670918 7.088264 45 H 7.989389 6.720073 7.451815 9.301080 11.178755 46 H 5.514451 4.931986 4.326732 5.982566 9.464902 47 H 9.719782 8.518042 8.804424 10.736530 13.278705 48 H 7.830865 7.208528 6.397951 8.050643 11.895031 41 42 43 44 45 41 H 0.000000 42 H 6.216485 0.000000 43 H 10.468839 7.588584 0.000000 44 H 5.794840 4.163030 9.281445 0.000000 45 H 11.648709 9.217473 2.264309 10.098741 0.000000 46 H 8.457021 7.930471 4.785619 7.373332 4.294283 47 H 13.193134 11.100771 4.711443 11.255809 2.455789 48 H 10.499113 10.081509 6.340755 8.909006 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757871 0.0627446 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6982096942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3199 2890. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3532 234. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000292 -0.000001276 -0.000000802 2 9 0.000000160 -0.000001177 -0.000000290 3 9 -0.000000067 0.000000356 -0.000000165 4 8 -0.000000033 0.000000656 0.000000333 5 7 0.000000028 -0.000000429 0.000001242 6 7 -0.000000047 -0.000000056 -0.000000544 7 7 -0.000000237 0.000000119 0.000001777 8 7 -0.000000157 -0.000000605 0.000002344 9 7 -0.000000214 0.000001364 0.000000103 10 6 -0.000000097 0.000000027 -0.000000038 11 6 0.000000163 -0.000000305 -0.000000811 12 6 0.000000036 -0.000000712 0.000000598 13 6 -0.000000015 0.000000034 0.000000128 14 6 0.000000031 0.000000529 -0.000001212 15 6 0.000000148 -0.000000425 -0.000000898 16 6 0.000000218 -0.000000417 -0.000000347 17 6 -0.000000101 0.000000756 0.000000110 18 6 0.000000277 -0.000000381 -0.000000531 19 6 -0.000000046 -0.000000438 -0.000000301 20 6 -0.000000016 0.000000886 0.000000020 21 6 -0.000000209 -0.000000893 0.000001562 22 6 0.000000134 -0.000001207 -0.000000908 23 6 -0.000000019 0.000000229 0.000000091 24 6 -0.000000007 -0.000000064 -0.000000494 25 6 -0.000000187 -0.000000036 0.000002143 26 6 0.000000025 -0.000000377 -0.000000585 27 6 -0.000000043 0.000000620 -0.000000180 28 6 0.000000043 -0.000000021 -0.000000445 29 6 -0.000000192 0.000001040 -0.000000164 30 6 -0.000000112 0.000000662 -0.000000105 31 6 0.000000126 0.000001155 -0.000000173 32 1 0.000000162 -0.000000655 -0.000000933 33 1 0.000000029 -0.000000678 0.000000604 34 1 0.000000098 -0.000001122 0.000000391 35 1 0.000000019 0.000000890 -0.000001097 36 1 0.000000071 0.000000621 -0.000001310 37 1 0.000000178 0.000000277 -0.000001839 38 1 -0.000000192 0.000000639 0.000000746 39 1 -0.000000182 0.000001215 0.000000224 40 1 0.000000152 -0.000000869 -0.000000349 41 1 -0.000000168 0.000001388 0.000000183 42 1 0.000000015 -0.000001479 0.000001503 43 1 0.000000242 -0.000001604 -0.000000876 44 1 -0.000000355 0.000000467 0.000002682 45 1 0.000000201 -0.000000944 -0.000000761 46 1 -0.000000089 0.000000933 -0.000000196 47 1 0.000000102 -0.000000294 -0.000000492 48 1 -0.000000168 0.000001598 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002682 RMS 0.000000729 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 0.000000036 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 2.23D-11 DEPred=-8.05D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.41641160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 -0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 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 0.000286 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.699267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721206 2.571829 2 9 0 -3.563311 -1.081522 1.750247 3 9 0 -7.003132 -1.086631 -1.416493 4 8 0 -0.861107 0.263045 -1.266399 5 7 0 -2.108819 2.032590 0.713297 6 7 0 1.543388 -1.030771 0.240098 7 7 0 -1.804703 2.730454 -0.400490 8 7 0 -3.488027 3.731843 0.714530 9 7 0 8.626468 0.976530 -1.667312 10 6 0 -1.548774 -0.219144 -0.143073 11 6 0 -0.888382 -1.573924 0.260459 12 6 0 -1.411893 0.799748 1.011163 13 6 0 -3.027569 -0.455746 -0.472384 14 6 0 -0.801908 -2.522838 -0.936005 15 6 0 0.473213 -1.397022 0.874664 16 6 0 -3.961895 -0.872448 0.475495 17 6 0 -3.506014 -0.265215 -1.770081 18 6 0 2.642924 -0.977226 1.065332 19 6 0 -5.298923 -1.091106 0.190645 20 6 0 -4.839344 -0.472331 -2.107403 21 6 0 -3.115154 2.640380 1.360374 22 6 0 2.394476 -1.319028 2.371418 23 6 0 -5.715832 -0.882097 -1.115308 24 6 0 3.936055 -0.568143 0.499407 25 6 0 -2.661491 3.737624 -0.355440 26 6 0 5.118848 -0.609020 1.251264 27 6 0 3.995126 -0.122766 -0.828473 28 6 0 6.325102 -0.212458 0.699462 29 6 0 5.197008 0.275419 -1.390875 30 6 0 6.371553 0.234009 -0.628618 31 6 0 7.614845 0.643423 -1.202041 32 1 0 -1.536532 -2.017181 1.023375 33 1 0 -0.351238 1.024868 1.150481 34 1 0 -1.821716 0.405569 1.941230 35 1 0 -0.139615 -2.106729 -1.696437 36 1 0 -1.790425 -2.680069 -1.375174 37 1 0 -0.406697 -3.491380 -0.618884 38 1 0 -1.041931 1.220521 -1.327610 39 1 0 -2.795728 0.047155 -2.527372 40 1 0 -5.987949 -1.412766 0.962309 41 1 0 -5.199557 -0.321572 -3.118711 42 1 0 -3.531583 2.262138 2.283756 43 1 0 3.077079 -1.351352 3.208475 44 1 0 -2.680808 4.500116 -1.121895 45 1 0 5.103973 -0.961102 2.277625 46 1 0 3.079682 -0.093647 -1.408923 47 1 0 7.235632 -0.248648 1.288013 48 1 0 5.233749 0.620472 -2.418774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429953 0.000000 3 F 8.735257 4.675536 0.000000 4 O 4.608786 4.267309 6.290361 0.000000 5 N 5.067083 3.590056 6.182220 2.933816 0.000000 6 N 2.560281 5.325552 8.705770 3.118508 4.790273 7 N 5.927930 4.716941 6.528864 2.779978 1.349082 8 N 7.147232 4.924110 6.333634 4.780936 2.188533 9 N 9.349040 12.825990 15.767180 9.522808 11.046672 10 C 3.857067 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101157 6.359229 2.388828 3.834250 12 C 3.665028 2.951953 6.380745 2.403894 1.447180 13 C 5.008221 2.370380 4.134545 2.416750 2.905470 14 C 3.915712 4.113233 6.383474 2.806031 5.017981 15 C 1.748712 4.142429 7.825694 3.019998 4.295948 16 C 5.219832 1.351878 3.588121 3.733421 3.453938 17 C 6.246778 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244785 9.960814 4.387878 5.635777 19 C 6.524280 2.333409 2.342486 4.863221 4.495264 20 C 7.390009 4.108629 2.353020 4.132122 4.656902 21 C 5.947504 3.769006 6.059536 4.199094 1.341949 22 C 1.711967 5.994789 10.134955 5.131812 5.853407 23 C 7.483952 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620280 11.117793 5.178968 6.584077 25 C 7.067893 5.335857 6.576407 4.017951 2.086813 26 C 4.704571 8.709313 12.421250 6.546677 7.714057 27 C 4.969550 8.043568 11.056061 4.891178 6.654379 28 C 6.078418 9.981991 13.523434 7.465407 8.727626 29 C 6.287439 9.404846 12.275963 6.059406 7.803224 30 C 6.763994 10.300056 13.462803 7.260784 8.772249 31 C 8.189154 11.689423 14.721560 8.484726 10.007395 32 H 2.771181 2.347687 6.058266 3.301318 4.101744 33 H 3.279860 3.887675 7.436093 2.584889 2.072613 34 H 3.390604 2.298058 6.352011 3.351413 2.058505 35 H 4.375489 4.965116 6.944554 2.514222 5.178662 36 H 4.786870 3.932777 5.450970 3.088266 5.164518 37 H 3.825558 4.624328 7.066255 3.836858 5.931793 38 H 5.200355 4.596735 6.392713 0.976322 2.441928 39 H 6.453544 4.490114 4.496863 2.319358 3.862089 40 H 6.927125 2.570882 2.606848 5.836095 5.194240 41 H 8.345636 5.192454 2.595331 4.753419 5.457016 42 H 5.849622 3.386105 6.079288 4.871490 2.131499 43 H 2.447901 6.803971 11.093740 6.175766 6.676115 44 H 8.004230 6.338982 7.069726 4.613563 3.127905 45 H 4.436945 8.684150 12.658763 7.045625 7.964527 46 H 4.894650 7.421968 10.131595 3.959464 5.995436 47 H 6.780631 10.840873 14.517541 8.505530 9.636033 48 H 7.110598 9.882600 12.395969 6.213130 8.106618 6 7 8 9 10 6 N 0.000000 7 N 5.076109 0.000000 8 N 6.944258 2.253803 0.000000 9 N 7.605097 10.653188 12.650135 0.000000 10 C 3.219786 2.971849 4.484025 10.358016 0.000000 11 C 2.491774 4.450187 5.925833 10.037604 1.560251 12 C 3.560762 2.423776 3.604928 10.391062 1.545683 13 C 4.661752 3.413567 4.376836 11.802366 1.533382 14 C 3.018260 5.374890 7.004322 10.083385 2.548246 15 C 1.296953 4.883746 6.482462 8.864026 2.551787 16 C 5.512588 4.289723 4.634780 12.902606 2.575381 17 C 5.488476 3.707327 4.706388 12.196296 2.545598 18 C 1.375811 5.973015 7.738666 6.862020 4.427783 19 C 6.842755 5.211845 5.178286 14.200128 3.864622 20 C 6.823627 4.730796 5.240653 13.550681 3.840644 21 C 6.036091 2.196824 1.321908 12.239321 3.590373 22 C 2.313000 6.458706 7.928456 7.772944 4.804334 23 C 7.386170 5.372003 5.440576 14.472759 4.330026 24 C 2.450739 6.681831 8.582142 5.392649 5.533347 25 C 6.385395 1.323068 1.352047 11.694557 4.115732 26 C 3.739551 7.862311 9.654505 4.830679 6.823002 27 C 2.824418 6.477812 8.557830 4.833367 5.586939 28 C 4.872929 8.715753 10.576163 3.508789 7.918827 29 C 4.208937 7.485454 9.581724 3.511292 6.878021 30 C 5.066115 8.551927 10.547522 2.591305 7.948124 31 C 6.461059 9.681222 11.682694 1.162248 9.264844 32 H 3.327527 4.963803 6.079062 10.931088 2.143289 33 H 2.940078 2.725269 4.166199 9.409649 2.157530 34 H 4.034953 3.299853 3.917331 11.068519 2.192962 35 H 2.782149 5.277341 7.149373 9.292554 2.821639 36 H 4.055071 5.497633 6.954232 11.043900 2.762720 37 H 3.255039 6.380700 7.965396 10.132103 3.498323 38 H 3.769602 1.929059 4.057149 9.677441 1.932008 39 H 5.258208 3.564527 4.956423 11.492172 2.703830 40 H 7.575523 6.043429 5.725208 15.040108 4.727884 41 H 7.566497 5.313062 5.835516 13.962471 4.710959 42 H 6.385540 3.225927 2.150441 12.848422 3.997223 43 H 3.356522 7.315570 8.669443 7.745196 5.823511 44 H 7.091514 2.102306 2.148093 11.856122 4.950859 45 H 4.102943 8.278266 9.914104 5.632488 7.118239 46 H 2.440834 5.731466 7.891655 5.654987 4.800076 47 H 5.840504 9.667148 11.452950 3.488472 8.900262 48 H 4.838902 7.620059 9.775868 3.493138 7.203220 11 12 13 14 15 11 C 0.000000 12 C 2.544001 0.000000 13 C 2.522598 2.527368 0.000000 14 C 1.529522 3.899118 3.072682 0.000000 15 C 1.504156 2.897939 3.867301 2.484335 0.000000 16 C 3.159872 3.096077 1.394661 3.834272 4.483827 17 C 3.561995 3.640716 1.396149 3.620047 4.910186 18 C 3.670694 4.427427 5.898389 4.273304 2.218158 19 C 4.437438 4.399725 2.449967 4.852045 5.820569 20 C 4.736071 4.805316 2.440510 4.677354 6.162064 21 C 4.891696 2.531991 3.598982 6.106004 5.423367 22 C 3.911302 4.563764 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183708 6.521458 24 C 4.933953 5.543786 7.032003 5.322549 3.580381 25 C 5.633453 3.472783 4.210944 6.556561 6.140368 26 C 6.164378 6.685271 8.328179 6.595619 4.727017 27 C 5.209634 5.785425 7.039596 5.365020 4.114398 28 C 7.353956 7.809148 9.428937 7.668564 5.973147 29 C 6.571069 7.051402 8.307942 6.635069 5.499451 30 C 7.534305 7.974395 9.425692 7.691114 6.301630 31 C 8.908446 9.295413 10.723877 8.996539 7.712264 32 H 1.094813 2.819711 2.626511 2.152796 2.108504 33 H 2.798997 1.093196 3.462464 4.140379 2.573197 34 H 2.759438 1.090117 2.832221 4.230136 3.107023 35 H 2.161937 4.171018 3.544619 1.090888 2.736751 36 H 2.170837 4.236392 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771432 3.741284 39 H 3.746714 3.873323 2.128295 3.621137 4.934114 40 H 5.150160 5.083099 3.426088 5.633017 6.461776 41 H 5.619022 5.714860 3.426162 5.380437 7.020254 42 H 5.078939 2.872484 3.903490 6.380751 5.604765 43 H 4.946233 5.441165 7.184536 5.796174 3.496981 44 H 6.482103 4.455649 5.010257 7.272324 6.979279 45 H 6.352388 6.867389 8.598832 6.902598 4.858216 46 H 4.552317 5.179692 6.189243 4.603407 3.702328 47 H 8.295290 8.715243 10.415142 8.644087 6.871676 48 H 7.033787 7.480719 8.555469 6.964779 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370479 0.000000 18 C 6.631932 6.808522 0.000000 19 C 1.384411 2.782277 7.990680 0.000000 20 C 2.757058 1.390845 8.142818 2.423864 0.000000 21 C 3.720207 4.288940 6.806584 4.478962 4.968629 22 C 6.648114 7.285487 1.372740 7.999756 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903847 7.786318 1.469629 9.254925 9.154904 25 C 4.861509 4.328643 7.237764 5.529096 5.053330 26 C 9.117626 9.145216 2.510049 10.482713 10.510229 27 C 8.097935 7.561351 2.478921 9.399767 8.933404 28 C 10.310580 10.136680 3.778514 11.668284 11.514811 29 C 9.417348 8.728040 3.758380 10.702017 10.089643 30 C 10.451004 9.955828 4.270742 11.774003 11.330046 31 C 11.795461 11.172368 5.699779 13.103952 12.536802 32 H 2.737329 3.840787 4.307101 3.963160 4.805922 33 H 4.134279 4.488498 3.602865 5.466097 5.744432 34 H 2.891725 4.130453 4.755242 4.170797 5.125252 35 H 4.566242 3.837869 4.079911 5.586682 4.992754 36 H 3.377537 2.988431 5.339507 4.157662 3.834862 37 H 4.549275 4.619433 4.296248 5.509131 5.565851 38 H 4.019689 2.911168 4.912679 5.076485 4.230150 39 H 3.350049 1.084237 6.598168 3.866425 2.150024 40 H 2.152632 3.865596 8.642470 1.083369 3.409816 41 H 3.841040 2.165656 8.912946 3.399102 1.084079 42 H 3.644257 4.777213 7.078317 4.329994 5.335713 43 H 7.566088 8.324833 2.218450 8.906876 9.576063 44 H 5.749546 4.879497 7.945272 6.311819 5.509604 45 H 9.243674 9.539396 2.743479 10.610968 10.878277 46 H 7.330851 6.597823 2.663345 8.588047 7.958784 47 H 11.244285 11.168491 4.655468 12.610671 12.545275 48 H 9.755280 8.808445 4.626447 10.985251 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859676 0.000000 23 C 5.029948 8.838849 0.000000 24 C 7.794578 2.538646 9.791057 0.000000 25 C 2.086570 7.652992 5.590011 7.924520 0.000000 26 C 8.852643 3.030026 11.093490 1.402127 9.055854 27 C 7.936127 3.772589 9.744822 1.401826 7.709535 28 C 9.884024 4.412455 12.195322 2.423650 9.872933 29 C 9.069424 4.954927 10.977516 2.423792 8.649566 30 C 9.987209 5.218169 12.148557 2.801346 9.692566 31 C 11.211007 6.623676 13.417961 4.230403 10.765402 32 H 4.929350 4.213961 4.830002 5.685373 6.023657 33 H 3.208297 3.810968 6.127739 4.619791 3.868348 34 H 2.646650 4.575540 5.115139 6.014890 4.133099 35 H 6.382239 4.856906 5.738608 4.878531 6.504967 36 H 6.127423 5.779514 4.325396 6.384893 6.556326 37 H 6.989398 4.637628 5.936472 5.353073 7.577071 38 H 3.679608 5.651638 5.129467 5.596218 3.147046 39 H 4.684167 7.266555 3.374083 7.406544 4.284258 40 H 4.983914 8.500554 2.161516 9.970633 6.271229 41 H 5.760217 9.423682 2.143443 9.829089 5.527615 42 H 1.081255 6.924638 5.119648 8.182910 3.146343 43 H 7.595601 1.080581 9.809719 2.947932 8.457562 44 H 3.131922 8.474914 6.178967 8.491098 1.081304 45 H 9.020315 2.734645 11.339595 2.163449 9.450582 46 H 7.315730 4.032623 8.835662 2.144818 6.982086 47 H 10.746651 5.075064 13.187783 3.407519 10.795571 48 H 9.384358 5.896531 11.128794 3.407726 8.735491 26 27 28 29 30 26 C 0.000000 27 C 2.413400 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424897 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133302 8.072623 7.511670 8.386582 33 H 5.709780 4.911639 6.804991 6.148430 6.999041 34 H 7.048182 6.464212 8.264053 7.770608 8.588551 35 H 6.211563 4.667500 7.149906 5.852140 7.001043 36 H 7.676293 6.349117 8.732411 7.586790 8.698683 37 H 6.506697 5.546849 7.603058 6.796048 7.734553 38 H 6.924811 5.236936 7.774035 6.310434 7.511427 39 H 8.794838 7.002202 9.678295 8.076358 9.363719 40 H 11.139589 10.224128 12.374209 11.553818 12.569814 41 H 11.209318 9.477706 12.141174 10.556060 11.849044 42 H 9.172761 8.486760 10.285322 9.676687 10.519855 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621319 8.125591 10.326282 8.943176 10.019393 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786674 0.000000 33 H 8.314946 3.267283 0.000000 34 H 9.949141 2.606435 1.780764 0.000000 35 H 8.242537 3.058884 4.237525 4.730087 0.000000 36 H 9.976707 2.501384 4.709220 4.529976 1.776824 37 H 9.043330 2.479275 4.850796 4.872645 1.774743 38 H 8.676898 4.031684 2.579975 3.457966 3.467102 39 H 10.511521 4.295912 4.523058 4.587544 3.519177 40 H 13.926533 4.492678 6.144101 4.649960 6.461697 41 H 12.992834 5.783573 6.598871 6.127116 5.550915 42 H 11.790414 4.886856 3.595796 2.547120 6.814278 43 H 6.634990 5.148146 4.651356 5.356386 5.914041 44 H 10.994588 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839939 5.913870 7.067257 6.678387 46 H 4.599323 5.561069 4.424120 5.957889 3.807760 47 H 2.672071 8.952576 7.694242 9.104408 8.170293 48 H 2.674057 8.040044 6.640421 8.296710 6.068973 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972041 4.807060 0.000000 39 H 3.126651 4.676647 2.427349 0.000000 40 H 4.968812 6.162076 6.053184 4.949699 0.000000 41 H 4.497178 6.266444 4.782463 2.502806 4.297324 42 H 6.390995 7.161928 4.508359 5.347390 4.613553 43 H 6.816739 5.600455 6.645061 8.327402 9.339367 44 H 7.239613 8.323978 3.672054 4.670914 7.088248 45 H 7.989401 6.720087 7.451801 9.301068 11.178766 46 H 5.514405 4.931895 4.326816 5.982574 9.464922 47 H 9.719778 8.518026 8.804430 10.736520 13.278719 48 H 7.830817 7.208437 6.398035 8.050651 11.895053 41 42 43 44 45 41 H 0.000000 42 H 6.216458 0.000000 43 H 10.468832 7.588599 0.000000 44 H 5.794830 4.163030 9.281435 0.000000 45 H 11.648699 9.217492 2.264305 10.098735 0.000000 46 H 8.457016 7.930601 4.785623 7.373485 4.294283 47 H 13.193123 11.100833 4.711443 11.255852 2.455788 48 H 10.499107 10.081662 6.340761 8.909194 4.957256 46 47 48 46 H 0.000000 47 H 4.956754 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757882 0.0627441 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6973847605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2578 207. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000222 -0.000001443 -0.000001099 2 9 0.000000143 -0.000001129 -0.000000471 3 9 -0.000000001 0.000000360 -0.000000086 4 8 -0.000000135 0.000000596 0.000000140 5 7 -0.000000140 -0.000000695 0.000001322 6 7 0.000000207 0.000000024 -0.000000705 7 7 -0.000000122 0.000000049 0.000001503 8 7 -0.000000133 -0.000000545 0.000002119 9 7 -0.000000082 0.000001444 0.000000033 10 6 0.000000068 -0.000000071 0.000000079 11 6 -0.000000005 -0.000000048 -0.000000656 12 6 -0.000000063 -0.000000518 0.000000538 13 6 -0.000000037 0.000000107 -0.000000148 14 6 0.000000148 0.000000341 -0.000001322 15 6 0.000000073 -0.000000598 -0.000000513 16 6 -0.000000063 -0.000000599 0.000000092 17 6 -0.000000075 0.000000740 0.000000122 18 6 -0.000000034 -0.000000546 -0.000000660 19 6 0.000000281 -0.000000384 -0.000000096 20 6 -0.000000199 0.000000840 0.000000125 21 6 0.000000093 -0.000000963 0.000001786 22 6 0.000000285 -0.000001104 -0.000000719 23 6 -0.000000032 0.000000324 -0.000000325 24 6 0.000000125 -0.000000043 -0.000000465 25 6 -0.000000424 0.000000195 0.000002410 26 6 0.000000221 -0.000000424 -0.000000562 27 6 -0.000000047 0.000000753 -0.000000379 28 6 0.000000044 -0.000000055 -0.000000379 29 6 -0.000000029 0.000001048 -0.000000054 30 6 0.000000011 0.000000737 -0.000000305 31 6 -0.000000374 0.000000985 0.000000088 32 1 0.000000181 -0.000000622 -0.000000995 33 1 -0.000000012 -0.000000619 0.000000655 34 1 0.000000073 -0.000001224 0.000000377 35 1 0.000000029 0.000000936 -0.000001088 36 1 0.000000066 0.000000660 -0.000001278 37 1 0.000000133 0.000000351 -0.000001795 38 1 -0.000000118 0.000000671 0.000000804 39 1 -0.000000124 0.000001198 0.000000255 40 1 0.000000099 -0.000000879 -0.000000377 41 1 -0.000000180 0.000001389 0.000000179 42 1 -0.000000018 -0.000001424 0.000001490 43 1 0.000000278 -0.000001527 -0.000000863 44 1 -0.000000280 0.000000400 0.000002630 45 1 0.000000163 -0.000000950 -0.000000792 46 1 -0.000000077 0.000000933 -0.000000167 47 1 0.000000069 -0.000000290 -0.000000529 48 1 -0.000000204 0.000001618 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000048 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -6.37D-12 DEPred=-1.70D-11 R= 3.75D-01 Trust test= 3.75D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.41107094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30458 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 -0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96778 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.078317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721304 2.571809 2 9 0 -3.563295 -1.081496 1.750267 3 9 0 -7.003165 -1.086588 -1.416419 4 8 0 -0.861113 0.262979 -1.266442 5 7 0 -2.108759 2.032584 0.713242 6 7 0 1.543371 -1.030793 0.240097 7 7 0 -1.804649 2.730415 -0.400568 8 7 0 -3.487902 3.731889 0.714481 9 7 0 8.626417 0.976695 -1.667246 10 6 0 -1.548771 -0.219178 -0.143096 11 6 0 -0.888397 -1.573961 0.260452 12 6 0 -1.411857 0.799731 1.011121 13 6 0 -3.027575 -0.455762 -0.472381 14 6 0 -0.801934 -2.522890 -0.936001 15 6 0 0.473201 -1.397071 0.874657 16 6 0 -3.961895 -0.872433 0.475519 17 6 0 -3.506037 -0.265241 -1.770074 18 6 0 2.642909 -0.977264 1.065329 19 6 0 -5.298930 -1.091071 0.190692 20 6 0 -4.839375 -0.472339 -2.107372 21 6 0 -3.115050 2.640426 1.360338 22 6 0 2.394468 -1.319106 2.371406 23 6 0 -5.715855 -0.882073 -1.115258 24 6 0 3.936034 -0.568145 0.499415 25 6 0 -2.661398 3.737618 -0.355514 26 6 0 5.118834 -0.609069 1.251259 27 6 0 3.995090 -0.122682 -0.828436 28 6 0 6.325081 -0.212465 0.699471 29 6 0 5.196965 0.275546 -1.390823 30 6 0 6.371517 0.234090 -0.628581 31 6 0 7.614800 0.643550 -1.201987 32 1 0 -1.536553 -2.017201 1.023372 33 1 0 -0.351196 1.024830 1.150426 34 1 0 -1.821681 0.405575 1.941197 35 1 0 -0.139630 -2.106801 -1.696434 36 1 0 -1.790452 -2.680107 -1.375173 37 1 0 -0.406744 -3.491436 -0.618867 38 1 0 -1.041918 1.220458 -1.327664 39 1 0 -2.795756 0.047104 -2.527380 40 1 0 -5.987951 -1.412707 0.962370 41 1 0 -5.199602 -0.321588 -3.118677 42 1 0 -3.531466 2.262220 2.283740 43 1 0 3.077073 -1.351443 3.208461 44 1 0 -2.680709 4.500094 -1.121984 45 1 0 5.103970 -0.961221 2.277595 46 1 0 3.079640 -0.093529 -1.408875 47 1 0 7.235618 -0.248690 1.288010 48 1 0 5.233694 0.620666 -2.418700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429942 0.000000 3 F 8.735249 4.675535 0.000000 4 O 4.608819 4.267310 6.290360 0.000000 5 N 5.067127 3.590068 6.182224 2.933815 0.000000 6 N 2.560281 5.325525 8.705770 3.118501 4.790220 7 N 5.927979 4.716947 6.528861 2.779971 1.349082 8 N 7.147274 4.924146 6.333682 4.780944 2.188533 9 N 9.349037 12.825935 15.767177 9.522776 11.046521 10 C 3.857089 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101153 6.359231 2.388828 3.834250 12 C 3.665070 2.951954 6.380742 2.403896 1.447180 13 C 5.008230 2.370380 4.134545 2.416750 2.905476 14 C 3.915690 4.113242 6.383496 2.806022 5.017981 15 C 1.748711 4.142412 7.825693 3.020010 4.295941 16 C 5.219828 1.351877 3.588121 3.733422 3.453947 17 C 6.246789 3.614188 3.609651 2.743772 3.660498 18 C 2.536636 6.244755 9.960811 4.387884 5.635734 19 C 6.524271 2.333408 2.342486 4.863220 4.495272 20 C 7.390013 4.108629 2.353020 4.132122 4.656906 21 C 5.947542 3.769042 6.059575 4.199103 1.341949 22 C 1.711967 5.994765 10.134948 5.131836 5.853408 23 C 7.483948 3.589502 1.337793 4.990243 4.984956 24 C 3.977823 7.620242 11.117791 5.178961 6.583999 25 C 7.067939 5.335878 6.576429 4.017952 2.086814 26 C 4.704570 8.709280 12.421247 6.546682 7.714006 27 C 4.969549 8.043520 11.056059 4.891144 6.654240 28 C 6.078417 9.981952 13.523432 7.465403 8.727548 29 C 6.287438 9.404794 12.275961 6.059367 7.803068 30 C 6.763992 10.300008 13.462800 7.260760 8.772124 31 C 8.189152 11.689371 14.721557 8.484697 10.007254 32 H 2.771176 2.347680 6.058256 3.301316 4.101751 33 H 3.279910 3.887672 7.436092 2.584896 2.072613 34 H 3.390642 2.298054 6.352000 3.351414 2.058506 35 H 4.375467 4.965126 6.944591 2.514217 5.178660 36 H 4.786853 3.932799 5.450998 3.088244 5.164519 37 H 3.825520 4.624329 7.066268 3.836853 5.931793 38 H 5.200394 4.596737 6.392715 0.976322 2.441925 39 H 6.453561 4.490113 4.496864 2.319355 3.862088 40 H 6.927111 2.570884 2.606846 5.836095 5.194250 41 H 8.345642 5.192454 2.595332 4.753418 5.457018 42 H 5.849655 3.386155 6.079341 4.871503 2.131499 43 H 2.447903 6.803947 11.093731 6.175794 6.676123 44 H 8.004277 6.339001 7.069747 4.613560 3.127905 45 H 4.436944 8.684125 12.658759 7.045643 7.964517 46 H 4.894649 7.421916 10.131592 3.959408 5.995266 47 H 6.780631 10.840837 14.517539 8.505532 9.635972 48 H 7.110597 9.882543 12.395967 6.213076 8.106429 6 7 8 9 10 6 N 0.000000 7 N 5.076059 0.000000 8 N 6.944199 2.253803 0.000000 9 N 7.605097 10.653035 12.649919 0.000000 10 C 3.219767 2.971845 4.484038 10.357972 0.000000 11 C 2.491775 4.450182 5.925844 10.037607 1.560251 12 C 3.560713 2.423776 3.604929 10.390954 1.545683 13 C 4.661742 3.413565 4.376867 11.802337 1.533383 14 C 3.018280 5.374880 7.004340 10.083433 2.548245 15 C 1.296954 4.883742 6.482456 8.864026 2.551788 16 C 5.512573 4.289726 4.634820 12.902570 2.575382 17 C 5.488477 3.707321 4.706421 12.196287 2.545599 18 C 1.375811 5.972981 7.738609 6.862018 4.427772 19 C 6.842745 5.211846 5.178332 14.200101 3.864622 20 C 6.823631 4.730790 5.240694 13.550682 3.840645 21 C 6.036032 2.196824 1.321908 12.239131 3.590387 22 C 2.313000 6.458719 7.928445 7.772941 4.804341 23 C 7.386168 5.372000 5.440623 14.472750 4.330026 24 C 2.450740 6.681760 8.582039 5.392647 5.533325 25 C 6.385342 1.323068 1.352047 11.694363 4.115738 26 C 3.739550 7.862271 9.654427 4.830678 6.822990 27 C 2.824421 6.477670 8.557657 4.833366 5.586895 28 C 4.872929 8.715683 10.576048 3.508789 7.918807 29 C 4.208939 7.485291 9.581521 3.511291 6.877974 30 C 5.066115 8.551802 10.547349 2.591305 7.948088 31 C 6.461059 9.681080 11.682496 1.162248 9.264803 32 H 3.327529 4.963803 6.079080 10.931093 2.143288 33 H 2.940013 2.725276 4.166191 9.409524 2.157531 34 H 4.034907 3.299853 3.917332 11.068414 2.192959 35 H 2.782164 5.277330 7.149388 9.292598 2.821641 36 H 4.055085 5.497618 6.954257 11.043943 2.762716 37 H 3.255078 6.380691 7.965412 10.132191 3.498322 38 H 3.769579 1.929051 4.057153 9.677367 1.932008 39 H 5.258214 3.564516 4.956447 11.492171 2.703828 40 H 7.575511 6.043433 5.725257 15.040076 4.727885 41 H 7.566507 5.313055 5.835555 13.962485 4.710960 42 H 6.385483 3.225927 2.150441 12.848229 3.997242 43 H 3.356523 7.315590 8.669435 7.745189 5.823521 44 H 7.091462 2.102305 2.148093 11.855916 4.950861 45 H 4.102939 8.278270 9.914076 5.632488 7.118240 46 H 2.440839 5.731284 7.891456 5.654987 4.800017 47 H 5.840503 9.667098 11.452853 3.488471 8.900248 48 H 4.838905 7.619854 9.775622 3.493137 7.203162 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899115 3.072693 0.000000 15 C 1.504156 2.897932 3.867300 2.484334 0.000000 16 C 3.159871 3.096077 1.394662 3.834286 4.483819 17 C 3.561997 3.640715 1.396149 3.620059 4.910191 18 C 3.670694 4.427389 5.898382 4.273315 2.218158 19 C 4.437437 4.399724 2.449967 4.852063 5.820562 20 C 4.736074 4.805314 2.440510 4.677372 6.162069 21 C 4.891707 2.531991 3.599013 6.106023 5.423359 22 C 3.911302 4.563766 6.183126 4.754474 2.436720 23 C 5.067114 5.086684 2.796763 5.183728 6.521457 24 C 4.933954 5.543724 7.031989 5.322573 3.580382 25 C 5.633456 3.472784 4.210960 6.556565 6.140364 26 C 6.164377 6.685231 8.328171 6.595628 4.727016 27 C 5.209638 5.785317 7.039570 5.365072 4.114400 28 C 7.353956 7.809089 9.428924 7.668583 5.973146 29 C 6.571074 7.051286 8.307912 6.635126 5.499453 30 C 7.534307 7.974302 9.425669 7.691154 6.301630 31 C 8.908448 9.295310 10.723850 8.996583 7.712264 32 H 1.094813 2.819717 2.626503 2.152796 2.108504 33 H 2.798991 1.093196 3.462464 4.140369 2.573185 34 H 2.759436 1.090117 2.832214 4.230137 3.107012 35 H 2.161937 4.171013 3.544639 1.090888 2.736747 36 H 2.170837 4.236391 2.700596 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735701 3.771425 3.741291 39 H 3.746716 3.873320 2.128294 3.621144 4.934123 40 H 5.150160 5.083099 3.426089 5.633036 6.461767 41 H 5.619025 5.714858 3.426162 5.380455 7.020262 42 H 5.078956 2.872485 3.903528 6.380780 5.604756 43 H 4.946233 5.441172 7.184537 5.796167 3.496981 44 H 6.482103 4.455649 5.010270 7.272323 6.979275 45 H 6.352384 6.867381 8.598831 6.902587 4.858212 46 H 4.552323 5.179559 6.189209 4.603479 3.702331 47 H 8.295290 8.715198 10.415133 8.644099 6.871675 48 H 7.033793 7.480581 8.555433 6.964851 6.130233 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631915 6.808526 0.000000 19 C 1.384410 2.782277 7.990666 0.000000 20 C 2.757059 1.390845 8.142823 2.423865 0.000000 21 C 3.720246 4.288969 6.806527 4.479004 4.968663 22 C 6.648102 7.285496 1.372740 7.999743 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903825 7.786319 1.469629 9.254908 9.154908 25 C 4.861531 4.328658 7.237720 5.529119 5.053349 26 C 9.117608 9.145222 2.510049 10.482697 10.510235 27 C 8.097903 7.561343 2.478922 9.399745 8.933404 28 C 10.310557 10.136682 3.778513 11.668266 11.514816 29 C 9.417314 8.728031 3.758380 10.701992 10.089643 30 C 10.450973 9.955823 4.270742 11.773980 11.330048 31 C 11.795427 11.172361 5.699778 13.103927 12.536803 32 H 2.737320 3.840778 4.307102 3.963150 4.805913 33 H 4.134277 4.488499 3.602816 5.466095 5.744434 34 H 2.891717 4.130446 4.755202 4.170788 5.125244 35 H 4.566262 3.837898 4.079916 5.586710 4.992789 36 H 3.377560 2.988437 5.339515 4.157690 3.834878 37 H 4.549281 4.619441 4.296272 5.509140 5.565862 38 H 4.019693 2.911170 4.912672 5.076488 4.230153 39 H 3.350049 1.084237 6.598179 3.866424 2.150025 40 H 2.152632 3.865596 8.642451 1.083369 3.409815 41 H 3.841041 2.165656 8.912957 3.399102 1.084079 42 H 3.644308 4.777250 7.078254 4.330051 5.335757 43 H 7.566075 8.324842 2.218450 8.906860 9.576068 44 H 5.749565 4.879509 7.945231 6.311840 5.509620 45 H 9.243661 9.539405 2.743478 10.610955 10.878285 46 H 7.330814 6.597809 2.663345 8.588022 7.958781 47 H 11.244265 11.168496 4.655468 12.610654 12.545282 48 H 9.755240 8.808431 4.626447 10.985224 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859661 0.000000 23 C 5.029987 8.838845 0.000000 24 C 7.794479 2.538645 9.791052 0.000000 25 C 2.086570 7.652996 5.590033 7.924432 0.000000 26 C 8.852569 3.030026 11.093486 1.402127 9.055795 27 C 7.935968 3.772587 9.744814 1.401826 7.709371 28 C 9.883917 4.412453 12.195317 2.423649 9.872840 29 C 9.069242 4.954925 10.977507 2.423791 8.649375 30 C 9.987052 5.218167 12.148549 2.801345 9.692411 31 C 11.210830 6.623672 13.417952 4.230402 10.765224 32 H 4.929370 4.213960 4.829992 5.685376 6.023666 33 H 3.208287 3.810971 6.127738 4.619711 3.868347 34 H 2.646651 4.575535 5.115129 6.014828 4.133100 35 H 6.382253 4.856896 5.738642 4.878550 6.504969 36 H 6.127451 5.779510 4.325421 6.384913 6.556330 37 H 6.989414 4.637622 5.936484 5.353121 7.577074 38 H 3.679612 5.651660 5.129468 5.596189 3.147045 39 H 4.684188 7.266572 3.374083 7.406552 4.284267 40 H 4.983957 8.500535 2.161516 9.970612 6.271254 41 H 5.760249 9.423692 2.143443 9.829101 5.527631 42 H 1.081255 6.924614 5.119700 8.182807 3.146343 43 H 7.595589 1.080581 9.809712 2.947931 8.457572 44 H 3.131922 8.474921 6.178987 8.491012 1.081304 45 H 9.020284 2.734645 11.339592 2.163448 9.450572 46 H 7.315547 4.032620 8.835652 2.144818 6.981889 47 H 10.746560 5.075064 13.187780 3.407519 10.795497 48 H 9.384141 5.896528 11.128783 3.407726 8.735252 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718730 2.451873 2.452960 1.429057 32 H 6.806537 6.133308 8.072625 7.511677 8.386586 33 H 5.709731 4.911505 6.804920 6.148290 6.998929 34 H 7.048140 6.464112 8.263994 7.770499 8.588461 35 H 6.211565 4.667553 7.149920 5.852198 7.001080 36 H 7.676300 6.349161 8.732427 7.586839 8.698718 37 H 6.506721 5.546942 7.603100 6.796147 7.734628 38 H 6.924802 5.236859 7.774009 6.310349 7.511368 39 H 8.794851 7.002201 9.678306 8.076356 9.363722 40 H 11.139568 10.224102 12.374185 11.553790 12.569787 41 H 11.209332 9.477717 12.141189 10.556072 11.849057 42 H 9.172677 8.486603 10.285207 9.676507 10.519696 43 H 2.924132 4.318466 4.259326 5.319253 5.300015 44 H 9.621263 8.125424 10.326188 8.942977 10.019233 45 H 1.085173 3.402969 2.131250 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786679 0.000000 33 H 8.314826 3.267287 0.000000 34 H 9.949041 2.606442 1.780764 0.000000 35 H 8.242578 3.058884 4.237509 4.730083 0.000000 36 H 9.976746 2.501386 4.709211 4.529980 1.776824 37 H 9.043412 2.479272 4.850788 4.872645 1.774744 38 H 8.676830 4.031684 2.579981 3.457965 3.467097 39 H 10.511522 4.295904 4.523060 4.587537 3.519202 40 H 13.926503 4.492670 6.144099 4.649952 6.461724 41 H 12.992848 5.783564 6.598873 6.127107 5.550953 42 H 11.790235 4.886885 3.595782 2.547122 6.814300 43 H 6.634984 5.148144 4.651367 5.356386 5.914029 44 H 10.994401 6.956061 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913861 7.067245 6.678369 46 H 4.599323 5.561076 4.423956 5.957771 3.807841 47 H 2.672070 8.952577 7.694188 9.104361 8.170298 48 H 2.674057 8.040053 6.640257 8.296583 6.069049 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972023 4.807056 0.000000 39 H 3.126644 4.676652 2.427349 0.000000 40 H 4.968844 6.162086 6.053187 4.949699 0.000000 41 H 4.497191 6.266457 4.782465 2.502807 4.297323 42 H 6.391039 7.161953 4.508365 5.347418 4.613613 43 H 6.816734 5.600446 6.645088 8.327420 9.339344 44 H 7.239610 8.323977 3.672050 4.670919 7.088272 45 H 7.989390 6.720078 7.451816 9.301085 11.178747 46 H 5.514464 4.932013 4.326706 5.982567 9.464895 47 H 9.719788 8.518056 8.804416 10.736534 13.278696 48 H 7.830880 7.208559 6.397923 8.050643 11.895023 41 42 43 44 45 41 H 0.000000 42 H 6.216498 0.000000 43 H 10.468841 7.588574 0.000000 44 H 5.794844 4.163030 9.281449 0.000000 45 H 11.648712 9.217449 2.264309 10.098730 0.000000 46 H 8.457025 7.930427 4.785619 7.373282 4.294283 47 H 13.193139 11.100732 4.711442 11.255779 2.455789 48 H 10.499118 10.081452 6.340755 8.908940 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757865 0.0627449 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6986016500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1425 432. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000001276 -0.000000718 2 9 0.000000183 -0.000001212 -0.000000106 3 9 -0.000000058 0.000000363 -0.000000184 4 8 -0.000000048 0.000000665 0.000000390 5 7 0.000000002 -0.000000223 0.000001176 6 7 -0.000000179 -0.000000213 -0.000000497 7 7 -0.000000261 0.000000192 0.000001791 8 7 -0.000000214 -0.000000712 0.000002470 9 7 -0.000000285 0.000001304 0.000000136 10 6 -0.000000065 0.000000043 -0.000000059 11 6 0.000000291 -0.000000430 -0.000000881 12 6 0.000000126 -0.000000823 0.000000598 13 6 0.000000067 0.000000040 0.000000162 14 6 -0.000000021 0.000000621 -0.000001180 15 6 0.000000157 -0.000000184 -0.000001021 16 6 0.000000290 -0.000000344 -0.000000541 17 6 -0.000000146 0.000000778 0.000000059 18 6 0.000000397 -0.000000260 -0.000000507 19 6 -0.000000312 -0.000000459 -0.000000481 20 6 0.000000031 0.000000882 0.000000026 21 6 -0.000000363 -0.000000820 0.000001547 22 6 0.000000049 -0.000001230 -0.000000919 23 6 0.000000034 0.000000193 0.000000278 24 6 -0.000000048 -0.000000076 -0.000000544 25 6 0.000000031 -0.000000208 0.000002068 26 6 -0.000000009 -0.000000340 -0.000000620 27 6 -0.000000022 0.000000567 -0.000000093 28 6 0.000000053 0.000000055 -0.000000644 29 6 -0.000000106 0.000001048 -0.000000121 30 6 -0.000000128 0.000000635 -0.000000025 31 6 0.000000167 0.000001198 -0.000000205 32 1 0.000000161 -0.000000704 -0.000000890 33 1 0.000000034 -0.000000696 0.000000592 34 1 0.000000093 -0.000001082 0.000000397 35 1 -0.000000002 0.000000865 -0.000001082 36 1 0.000000064 0.000000599 -0.000001335 37 1 0.000000198 0.000000237 -0.000001862 38 1 -0.000000206 0.000000651 0.000000735 39 1 -0.000000200 0.000001214 0.000000225 40 1 0.000000194 -0.000000863 -0.000000334 41 1 -0.000000151 0.000001386 0.000000204 42 1 0.000000018 -0.000001493 0.000001505 43 1 0.000000249 -0.000001639 -0.000000867 44 1 -0.000000397 0.000000510 0.000002686 45 1 0.000000209 -0.000000967 -0.000000728 46 1 -0.000000110 0.000000935 -0.000000209 47 1 0.000000086 -0.000000306 -0.000000485 48 1 -0.000000166 0.000001577 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000000736 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 0.000000070 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= 7.14D-11 DEPred=-3.08D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-9.03895645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41679 0.58321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30458 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R32 2.59410 -0.00000 -0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 -0.00000 0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 0.00000 2.61875 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R39 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 0.00000 0.00000 -0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 -0.00000 -0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 -0.00000 -0.00000 0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 -0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.96778 -0.00000 -0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 0.00000 -0.00000 1.85584 A18 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 -0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94466 -0.00000 -0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 0.00000 1.89446 A23 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 -0.00000 0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 0.00000 2.10488 A29 2.02965 -0.00000 -0.00000 0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 -0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 -0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 A41 2.15838 0.00000 0.00000 -0.00000 0.00000 2.15838 A42 2.13368 -0.00000 -0.00000 -0.00000 -0.00000 2.13368 A43 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A44 2.09615 -0.00000 -0.00000 0.00000 -0.00000 2.09615 A45 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A46 2.07495 -0.00000 -0.00000 -0.00000 -0.00000 2.07495 A47 2.20799 0.00000 0.00000 0.00000 0.00000 2.20799 A48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 A49 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A50 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A51 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A52 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12243 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.92826 -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 0.000043 0.000004 NO Predicted change in Energy=-4.008045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721245 2.571822 2 9 0 -3.563305 -1.081511 1.750255 3 9 0 -7.003145 -1.086615 -1.416463 4 8 0 -0.861109 0.263019 -1.266416 5 7 0 -2.108796 2.032588 0.713275 6 7 0 1.543381 -1.030780 0.240098 7 7 0 -1.804681 2.730438 -0.400522 8 7 0 -3.487978 3.731862 0.714509 9 7 0 8.626447 0.976596 -1.667286 10 6 0 -1.548772 -0.219157 -0.143082 11 6 0 -0.888388 -1.573939 0.260457 12 6 0 -1.411879 0.799742 1.011146 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801918 -2.522859 -0.936002 15 6 0 0.473209 -1.397041 0.874662 16 6 0 -3.961895 -0.872442 0.475505 17 6 0 -3.506023 -0.265226 -1.770079 18 6 0 2.642918 -0.977241 1.065332 19 6 0 -5.298926 -1.091092 0.190664 20 6 0 -4.839356 -0.472335 -2.107391 21 6 0 -3.115113 2.640399 1.360358 22 6 0 2.394473 -1.319059 2.371414 23 6 0 -5.715841 -0.882088 -1.115289 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661454 3.737622 -0.355471 26 6 0 5.118843 -0.609043 1.251261 27 6 0 3.995111 -0.122729 -0.828457 28 6 0 6.325094 -0.212464 0.699464 29 6 0 5.196990 0.275474 -1.390853 30 6 0 6.371539 0.234042 -0.628604 31 6 0 7.614827 0.643474 -1.202020 32 1 0 -1.536540 -2.017188 1.023375 33 1 0 -0.351222 1.024853 1.150459 34 1 0 -1.821703 0.405572 1.941217 35 1 0 -0.139621 -2.106758 -1.696435 36 1 0 -1.790436 -2.680085 -1.375173 37 1 0 -0.406716 -3.491403 -0.618876 38 1 0 -1.041925 1.220496 -1.327632 39 1 0 -2.795739 0.047134 -2.527375 40 1 0 -5.987950 -1.412742 0.962334 41 1 0 -5.199575 -0.321580 -3.118698 42 1 0 -3.531537 2.262172 2.283748 43 1 0 3.077077 -1.351387 3.208470 44 1 0 -2.680768 4.500107 -1.121932 45 1 0 5.103974 -0.961157 2.277611 46 1 0 3.079664 -0.093594 -1.408901 47 1 0 7.235628 -0.248672 1.288009 48 1 0 5.233726 0.620556 -2.418742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735254 4.675535 0.000000 4 O 4.608799 4.267310 6.290360 0.000000 5 N 5.067101 3.590061 6.182221 2.933815 0.000000 6 N 2.560281 5.325542 8.705770 3.118505 4.790252 7 N 5.927950 4.716943 6.528863 2.779975 1.349082 8 N 7.147250 4.924125 6.333653 4.780939 2.188533 9 N 9.349039 12.825968 15.767178 9.522794 11.046612 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101155 6.359230 2.388828 3.834250 12 C 3.665046 2.951953 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915703 4.113237 6.383483 2.806028 5.017981 15 C 1.748712 4.142423 7.825694 3.020003 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660497 18 C 2.536637 6.244773 9.960813 4.387881 5.635760 19 C 6.524277 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947520 3.769020 6.059551 4.199097 1.341949 22 C 1.711967 5.994780 10.134953 5.131822 5.853408 23 C 7.483951 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620265 11.117792 5.178965 6.584046 25 C 7.067912 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709301 12.421249 6.546680 7.714040 27 C 4.969550 8.043548 11.056060 4.891163 6.654322 28 C 6.078417 9.981976 13.523433 7.465406 8.727597 29 C 6.287439 9.404825 12.275962 6.059390 7.803160 30 C 6.763993 10.300037 13.462801 7.260774 8.772199 31 C 8.189153 11.689402 14.721559 8.484714 10.007338 32 H 2.771179 2.347684 6.058263 3.301317 4.101747 33 H 3.279881 3.887674 7.436092 2.584892 2.072613 34 H 3.390620 2.298056 6.352006 3.351413 2.058505 35 H 4.375480 4.965120 6.944569 2.514220 5.178661 36 H 4.786863 3.932785 5.450981 3.088258 5.164518 37 H 3.825543 4.624329 7.066260 3.836856 5.931793 38 H 5.200371 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862089 40 H 6.927120 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753419 5.457017 42 H 5.849637 3.386125 6.079308 4.871495 2.131499 43 H 2.447902 6.803962 11.093737 6.175777 6.676119 44 H 8.004249 6.338990 7.069735 4.613562 3.127905 45 H 4.436945 8.684141 12.658762 7.045633 7.964527 46 H 4.894650 7.421946 10.131593 3.959440 5.995364 47 H 6.780631 10.840860 14.517540 8.505532 9.636011 48 H 7.110597 9.882577 12.395967 6.213107 8.106539 6 7 8 9 10 6 N 0.000000 7 N 5.076089 0.000000 8 N 6.944235 2.253803 0.000000 9 N 7.605097 10.653126 12.650049 0.000000 10 C 3.219779 2.971847 4.484030 10.357998 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560743 2.423776 3.604928 10.391019 1.545683 13 C 4.661748 3.413566 4.376848 11.802354 1.533383 14 C 3.018268 5.374886 7.004329 10.083404 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551788 16 C 5.512582 4.289725 4.634796 12.902591 2.575382 17 C 5.488476 3.707324 4.706401 12.196292 2.545599 18 C 1.375811 5.973002 7.738644 6.862019 4.427778 19 C 6.842751 5.211846 5.178304 14.200117 3.864622 20 C 6.823628 4.730794 5.240669 13.550681 3.840644 21 C 6.036068 2.196824 1.321908 12.239245 3.590379 22 C 2.313000 6.458711 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440594 14.472755 4.330026 24 C 2.450739 6.681803 8.582101 5.392648 5.533338 25 C 6.385374 1.323068 1.352047 11.694479 4.115735 26 C 3.739551 7.862297 9.654477 4.830679 6.822998 27 C 2.824419 6.477753 8.557758 4.833366 5.586920 28 C 4.872929 8.715727 10.576120 3.508789 7.918820 29 C 4.208938 7.485386 9.581640 3.511291 6.878002 30 C 5.066115 8.551877 10.547453 2.591305 7.948110 31 C 6.461059 9.681165 11.682615 1.162248 9.264828 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940052 2.725272 4.166196 9.409599 2.157531 34 H 4.034935 3.299853 3.917332 11.068478 2.192961 35 H 2.782155 5.277337 7.149379 9.292571 2.821640 36 H 4.055076 5.497628 6.954242 11.043917 2.762719 37 H 3.255054 6.380697 7.965403 10.132138 3.498323 38 H 3.769593 1.929056 4.057151 9.677411 1.932008 39 H 5.258210 3.564523 4.956433 11.492171 2.703829 40 H 7.575518 6.043431 5.725227 15.040095 4.727884 41 H 7.566501 5.313059 5.835531 13.962476 4.710960 42 H 6.385518 3.225927 2.150441 12.848345 3.997231 43 H 3.356522 7.315578 8.669441 7.745193 5.823515 44 H 7.091493 2.102306 2.148093 11.856039 4.950860 45 H 4.102941 8.278272 9.914098 5.632488 7.118240 46 H 2.440836 5.731388 7.891571 5.654987 4.800051 47 H 5.840504 9.667131 11.452915 3.488472 8.900257 48 H 4.838903 7.619973 9.775766 3.493138 7.203196 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897936 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834277 4.483824 17 C 3.561996 3.640715 1.396149 3.620052 4.910188 18 C 3.670694 4.427412 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852052 5.820566 20 C 4.736072 4.805315 2.440510 4.677361 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423364 22 C 3.911302 4.563766 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183716 6.521458 24 C 4.933953 5.543762 7.031998 5.322559 3.580382 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685257 8.328176 6.595622 4.727017 27 C 5.209636 5.785381 7.039585 5.365042 4.114399 28 C 7.353956 7.809127 9.428932 7.668571 5.973147 29 C 6.571071 7.051355 8.307929 6.635093 5.499452 30 C 7.534305 7.974358 9.425683 7.691130 6.301630 31 C 8.908446 9.295372 10.723866 8.996556 7.712264 32 H 1.094813 2.819713 2.626508 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140375 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107019 35 H 2.161937 4.171016 3.544627 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771429 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150160 5.083099 3.426089 5.633025 6.461773 41 H 5.619023 5.714859 3.426162 5.380444 7.020257 42 H 5.078946 2.872485 3.903505 6.380762 5.604761 43 H 4.946233 5.441168 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352386 6.867389 8.598832 6.902592 4.858214 46 H 4.552319 5.179636 6.189228 4.603438 3.702330 47 H 8.295290 8.715228 10.415139 8.644091 6.871675 48 H 7.033789 7.480662 8.555453 6.964810 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631925 6.808524 0.000000 19 C 1.384410 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720223 4.288951 6.806562 4.478979 4.968643 22 C 6.648109 7.285491 1.372740 7.999751 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903838 7.786318 1.469629 9.254918 9.154905 25 C 4.861518 4.328649 7.237746 5.529105 5.053337 26 C 9.117620 9.145219 2.510049 10.482707 10.510231 27 C 8.097921 7.561347 2.478922 9.399758 8.933403 28 C 10.310571 10.136681 3.778514 11.668277 11.514813 29 C 9.417334 8.728036 3.758380 10.702007 10.089643 30 C 10.450991 9.955826 4.270742 11.773993 11.330046 31 C 11.795447 11.172365 5.699779 13.103942 12.536802 32 H 2.737326 3.840783 4.307101 3.963156 4.805919 33 H 4.134278 4.488498 3.602846 5.466096 5.744433 34 H 2.891722 4.130450 4.755227 4.170793 5.125249 35 H 4.566250 3.837880 4.079913 5.586693 4.992768 36 H 3.377546 2.988433 5.339510 4.157673 3.834869 37 H 4.549277 4.619436 4.296257 5.509134 5.565855 38 H 4.019691 2.911169 4.912676 5.076486 4.230151 39 H 3.350049 1.084237 6.598172 3.866425 2.150025 40 H 2.152632 3.865596 8.642462 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644277 4.777227 7.078293 4.330016 5.335730 43 H 7.566084 8.324836 2.218450 8.906870 9.576065 44 H 5.749554 4.879502 7.945256 6.311827 5.509611 45 H 9.243670 9.539400 2.743479 10.610963 10.878281 46 H 7.330835 6.597816 2.663345 8.588036 7.958782 47 H 11.244278 11.168493 4.655468 12.610665 12.545278 48 H 9.755263 8.808438 4.626447 10.985239 10.136978 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029963 8.838848 0.000000 24 C 7.794539 2.538645 9.791055 0.000000 25 C 2.086570 7.652994 5.590020 7.924485 0.000000 26 C 8.852617 3.030026 11.093489 1.402127 9.055833 27 C 7.936062 3.772588 9.744818 1.401826 7.709467 28 C 9.883983 4.412454 12.195320 2.423649 9.872898 29 C 9.069350 4.954926 10.977512 2.423791 8.649487 30 C 9.987147 5.218168 12.148554 2.801346 9.692504 31 C 11.210937 6.623674 13.417957 4.230402 10.765330 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619760 3.868348 34 H 2.646651 4.575539 5.115135 6.014866 4.133100 35 H 6.382244 4.856902 5.738621 4.878539 6.504967 36 H 6.127434 5.779513 4.325406 6.384901 6.556327 37 H 6.989405 4.637625 5.936477 5.353092 7.577072 38 H 3.679610 5.651647 5.129467 5.596206 3.147046 39 H 4.684175 7.266562 3.374083 7.406547 4.284262 40 H 4.983931 8.500547 2.161516 9.970625 6.271239 41 H 5.760229 9.423686 2.143443 9.829094 5.527622 42 H 1.081255 6.924630 5.119668 8.182870 3.146343 43 H 7.595597 1.080581 9.809716 2.947932 8.457566 44 H 3.131922 8.474918 6.178975 8.491064 1.081304 45 H 9.020308 2.734646 11.339595 2.163448 9.450582 46 H 7.315653 4.032622 8.835657 2.144818 6.982002 47 H 10.746619 5.075064 13.187782 3.407519 10.795545 48 H 9.384268 5.896530 11.128789 3.407726 8.735391 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709763 4.911584 6.804965 6.148373 6.998997 34 H 7.048167 6.464171 8.264031 7.770564 8.588516 35 H 6.211563 4.667522 7.149911 5.852164 7.001058 36 H 7.676295 6.349135 8.732417 7.586811 8.698697 37 H 6.506705 5.546888 7.603073 6.796089 7.734582 38 H 6.924808 5.236903 7.774025 6.310398 7.511403 39 H 8.794843 7.002201 9.678299 8.076357 9.363720 40 H 11.139581 10.224117 12.374200 11.553807 12.569803 41 H 11.209323 9.477710 12.141180 10.556064 11.849049 42 H 9.172731 8.486696 10.285279 9.676614 10.519792 43 H 2.924133 4.318468 4.259327 5.319256 5.300018 44 H 9.621299 8.125521 10.326246 8.943093 10.019329 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314898 3.267284 0.000000 34 H 9.949101 2.606438 1.780764 0.000000 35 H 8.242553 3.058884 4.237519 4.730085 0.000000 36 H 9.976722 2.501385 4.709217 4.529977 1.776824 37 H 9.043362 2.479274 4.850793 4.872645 1.774743 38 H 8.676871 4.031684 2.579977 3.457965 3.467100 39 H 10.511520 4.295909 4.523059 4.587541 3.519186 40 H 13.926521 4.492675 6.144100 4.649957 6.461707 41 H 12.992839 5.783570 6.598872 6.127112 5.550930 42 H 11.790343 4.886868 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651361 5.356387 5.914036 44 H 10.994512 6.956057 4.761086 5.185180 7.101982 45 H 4.581163 6.839937 5.913870 7.067256 6.678378 46 H 4.599323 5.561072 4.424051 5.957839 3.807795 47 H 2.672071 8.952576 7.694223 9.104392 8.170293 48 H 2.674057 8.040048 6.640353 8.296658 6.069005 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972034 4.807058 0.000000 39 H 3.126648 4.676649 2.427349 0.000000 40 H 4.968825 6.162080 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391012 7.161938 4.508361 5.347401 4.613577 43 H 6.816737 5.600451 6.645072 8.327409 9.339358 44 H 7.239612 8.323978 3.672052 4.670916 7.088258 45 H 7.989394 6.720080 7.451809 9.301075 11.178759 46 H 5.514431 4.931946 4.326769 5.982570 9.464910 47 H 9.719781 8.518036 8.804426 10.736525 13.278710 48 H 7.830844 7.208488 6.397987 8.050647 11.895040 41 42 43 44 45 41 H 0.000000 42 H 6.216473 0.000000 43 H 10.468836 7.588591 0.000000 44 H 5.794836 4.163030 9.281441 0.000000 45 H 11.648705 9.217480 2.264307 10.098737 0.000000 46 H 8.457019 7.930528 4.785621 7.373399 4.294283 47 H 13.193129 11.100796 4.711443 11.255826 2.455788 48 H 10.499110 10.081575 6.340758 8.909088 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978537673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2808 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 -0.000001373 -0.000000885 2 9 0.000000148 -0.000001153 -0.000000385 3 9 -0.000000034 0.000000360 -0.000000121 4 8 -0.000000097 0.000000657 0.000000253 5 7 0.000000033 -0.000000541 0.000001158 6 7 0.000000070 -0.000000024 -0.000000504 7 7 -0.000000278 0.000000096 0.000001735 8 7 -0.000000160 -0.000000440 0.000002209 9 7 -0.000000140 0.000001419 0.000000067 10 6 0.000000020 -0.000000002 0.000000005 11 6 0.000000110 -0.000000199 -0.000000717 12 6 -0.000000020 -0.000000590 0.000000572 13 6 -0.000000006 0.000000072 -0.000000022 14 6 0.000000093 0.000000443 -0.000001275 15 6 0.000000217 -0.000000465 -0.000000813 16 6 0.000000090 -0.000000516 -0.000000074 17 6 -0.000000122 0.000000751 0.000000072 18 6 0.000000061 -0.000000435 -0.000000723 19 6 0.000000079 -0.000000410 -0.000000217 20 6 -0.000000100 0.000000859 0.000000087 21 6 -0.000000047 -0.000001005 0.000001697 22 6 0.000000265 -0.000001153 -0.000000859 23 6 -0.000000011 0.000000288 -0.000000146 24 6 0.000000034 -0.000000059 -0.000000487 25 6 -0.000000242 -0.000000014 0.000002225 26 6 0.000000080 -0.000000407 -0.000000589 27 6 -0.000000052 0.000000670 -0.000000236 28 6 0.000000054 -0.000000038 -0.000000413 29 6 -0.000000145 0.000001047 -0.000000105 30 6 -0.000000055 0.000000707 -0.000000209 31 6 -0.000000119 0.000001061 -0.000000046 32 1 0.000000158 -0.000000647 -0.000000954 33 1 0.000000001 -0.000000662 0.000000630 34 1 0.000000082 -0.000001181 0.000000396 35 1 0.000000016 0.000000907 -0.000001083 36 1 0.000000062 0.000000637 -0.000001299 37 1 0.000000155 0.000000312 -0.000001820 38 1 -0.000000151 0.000000622 0.000000778 39 1 -0.000000155 0.000001198 0.000000252 40 1 0.000000123 -0.000000873 -0.000000353 41 1 -0.000000166 0.000001385 0.000000198 42 1 -0.000000022 -0.000001462 0.000001542 43 1 0.000000270 -0.000001577 -0.000000843 44 1 -0.000000332 0.000000439 0.000002669 45 1 0.000000189 -0.000000959 -0.000000775 46 1 -0.000000057 0.000000938 -0.000000165 47 1 0.000000094 -0.000000298 -0.000000508 48 1 -0.000000182 0.000001615 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000025 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= -5.28D-11 DEPred=-4.01D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.19386440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73694 0.26306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 -0.00000 0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 -0.00000 0.00000 -0.00000 2.55468 R4 2.52806 0.00000 -0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 -0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 -0.00000 -0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 -0.00000 0.00000 0.00000 2.53592 R10 2.45089 -0.00000 0.00000 -0.00000 0.00000 2.45089 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 -0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 -0.00000 0.00000 2.19633 R16 2.94845 -0.00000 -0.00000 0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 -0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 -0.00000 0.00000 2.89038 R20 2.84244 -0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61616 0.00000 -0.00000 0.00000 -0.00000 2.61616 R30 2.62832 -0.00000 0.00000 -0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 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D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 -0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 -0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.223196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742530 -1.721257 2.571820 2 9 0 -3.563303 -1.081506 1.750258 3 9 0 -7.003149 -1.086609 -1.416454 4 8 0 -0.861110 0.263009 -1.266422 5 7 0 -2.108787 2.032587 0.713266 6 7 0 1.543379 -1.030783 0.240099 7 7 0 -1.804674 2.730433 -0.400533 8 7 0 -3.487961 3.731868 0.714500 9 7 0 8.626440 0.976620 -1.667277 10 6 0 -1.548772 -0.219162 -0.143084 11 6 0 -0.888390 -1.573944 0.260457 12 6 0 -1.411874 0.799740 1.011140 13 6 0 -3.027572 -0.455755 -0.472382 14 6 0 -0.801922 -2.522866 -0.936000 15 6 0 0.473207 -1.397047 0.874662 16 6 0 -3.961895 -0.872439 0.475508 17 6 0 -3.506026 -0.265231 -1.770078 18 6 0 2.642916 -0.977246 1.065331 19 6 0 -5.298927 -1.091087 0.190670 20 6 0 -4.839360 -0.472338 -2.107387 21 6 0 -3.115099 2.640406 1.360352 22 6 0 2.394472 -1.319070 2.371413 23 6 0 -5.715844 -0.882085 -1.115282 24 6 0 3.936044 -0.568145 0.499412 25 6 0 -2.661441 3.737621 -0.355483 26 6 0 5.118842 -0.609055 1.251258 27 6 0 3.995105 -0.122713 -0.828450 28 6 0 6.325092 -0.212470 0.699464 29 6 0 5.196983 0.275496 -1.390844 30 6 0 6.371534 0.234053 -0.628598 31 6 0 7.614820 0.643492 -1.202013 32 1 0 -1.536543 -2.017191 1.023376 33 1 0 -0.351216 1.024848 1.150452 34 1 0 -1.821698 0.405574 1.941212 35 1 0 -0.139624 -2.106769 -1.696434 36 1 0 -1.790440 -2.680091 -1.375171 37 1 0 -0.406722 -3.491411 -0.618872 38 1 0 -1.041923 1.220486 -1.327640 39 1 0 -2.795742 0.047125 -2.527376 40 1 0 -5.987951 -1.412733 0.962342 41 1 0 -5.199580 -0.321584 -3.118694 42 1 0 -3.531522 2.262184 2.283744 43 1 0 3.077077 -1.351400 3.208468 44 1 0 -2.680755 4.500103 -1.121946 45 1 0 5.103975 -0.961182 2.277604 46 1 0 3.079656 -0.093569 -1.408892 47 1 0 7.235627 -0.248686 1.288006 48 1 0 5.233716 0.620592 -2.418729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429949 0.000000 3 F 8.735253 4.675535 0.000000 4 O 4.608804 4.267310 6.290360 0.000000 5 N 5.067108 3.590062 6.182222 2.933815 0.000000 6 N 2.560281 5.325539 8.705770 3.118504 4.790244 7 N 5.927957 4.716944 6.528863 2.779974 1.349082 8 N 7.147256 4.924129 6.333659 4.780940 2.188533 9 N 9.349038 12.825961 15.767177 9.522790 11.046590 10 C 3.857079 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665051 2.951954 6.380743 2.403895 1.447180 13 C 5.008226 2.370380 4.134545 2.416750 2.905473 14 C 3.915700 4.113239 6.383486 2.806026 5.017981 15 C 1.748712 4.142421 7.825694 3.020004 4.295944 16 C 5.219831 1.351878 3.588121 3.733421 3.453942 17 C 6.246784 3.614188 3.609651 2.743773 3.660498 18 C 2.536637 6.244770 9.960813 4.387881 5.635755 19 C 6.524277 2.333409 2.342486 4.863221 4.495268 20 C 7.390011 4.108629 2.353020 4.132122 4.656904 21 C 5.947526 3.769024 6.059556 4.199098 1.341949 22 C 1.711967 5.994778 10.134952 5.131825 5.853409 23 C 7.483951 3.589502 1.337793 4.990243 4.984954 24 C 3.977823 7.620260 11.117792 5.178964 6.584036 25 C 7.067918 5.335868 6.576419 4.017951 2.086813 26 C 4.704571 8.709298 12.421249 6.546681 7.714035 27 C 4.969550 8.043541 11.056058 4.891157 6.654300 28 C 6.078417 9.981972 13.523433 7.465405 8.727588 29 C 6.287438 9.404818 12.275960 6.059383 7.803136 30 C 6.763993 10.300031 13.462801 7.260770 8.772181 31 C 8.189153 11.689396 14.721558 8.484710 10.007318 32 H 2.771178 2.347684 6.058262 3.301317 4.101748 33 H 3.279888 3.887673 7.436093 2.584892 2.072613 34 H 3.390625 2.298055 6.352005 3.351413 2.058505 35 H 4.375477 4.965122 6.944573 2.514219 5.178661 36 H 4.786860 3.932789 5.450984 3.088255 5.164519 37 H 3.825537 4.624330 7.066262 3.836855 5.931793 38 H 5.200376 4.596736 6.392714 0.976322 2.441926 39 H 6.453553 4.490113 4.496863 2.319356 3.862089 40 H 6.927119 2.570883 2.606847 5.836095 5.194245 41 H 8.345640 5.192454 2.595332 4.753418 5.457018 42 H 5.849642 3.386130 6.079315 4.871497 2.131499 43 H 2.447902 6.803960 11.093736 6.175781 6.676121 44 H 8.004256 6.338992 7.069737 4.613561 3.127905 45 H 4.436945 8.684140 12.658762 7.045637 7.964531 46 H 4.894649 7.421938 10.131591 3.959429 5.995335 47 H 6.780631 10.840857 14.517540 8.505533 9.636006 48 H 7.110597 9.882568 12.395965 6.213097 8.106509 6 7 8 9 10 6 N 0.000000 7 N 5.076082 0.000000 8 N 6.944226 2.253803 0.000000 9 N 7.605097 10.653104 12.650018 0.000000 10 C 3.219776 2.971847 4.484032 10.357992 0.000000 11 C 2.491774 4.450184 5.925839 10.037605 1.560251 12 C 3.560736 2.423776 3.604929 10.391003 1.545683 13 C 4.661746 3.413566 4.376852 11.802350 1.533383 14 C 3.018271 5.374885 7.004332 10.083411 2.548245 15 C 1.296953 4.883744 6.482459 8.864026 2.551787 16 C 5.512580 4.289725 4.634801 12.902586 2.575382 17 C 5.488476 3.707324 4.706406 12.196290 2.545599 18 C 1.375811 5.972997 7.738636 6.862019 4.427777 19 C 6.842750 5.211846 5.178310 14.200113 3.864622 20 C 6.823628 4.730793 5.240675 13.550680 3.840644 21 C 6.036060 2.196824 1.321908 12.239218 3.590380 22 C 2.313000 6.458714 7.928452 7.772942 4.804338 23 C 7.386168 5.372002 5.440601 14.472753 4.330026 24 C 2.450739 6.681793 8.582087 5.392648 5.533335 25 C 6.385366 1.323068 1.352047 11.694451 4.115735 26 C 3.739550 7.862294 9.654469 4.830679 6.822997 27 C 2.824420 6.477730 8.557731 4.833366 5.586913 28 C 4.872928 8.715719 10.576107 3.508789 7.918817 29 C 4.208938 7.485361 9.581609 3.511291 6.877994 30 C 5.066115 8.551859 10.547429 2.591305 7.948105 31 C 6.461059 9.681144 11.682587 1.162248 9.264822 32 H 3.327528 4.963803 6.079072 10.931090 2.143289 33 H 2.940043 2.725273 4.166195 9.409582 2.157530 34 H 4.034929 3.299853 3.917332 11.068463 2.192961 35 H 2.782158 5.277335 7.149381 9.292578 2.821640 36 H 4.055078 5.497626 6.954245 11.043924 2.762718 37 H 3.255060 6.380696 7.965405 10.132150 3.498323 38 H 3.769589 1.929055 4.057151 9.677400 1.932008 39 H 5.258210 3.564522 4.956437 11.492170 2.703829 40 H 7.575517 6.043431 5.725233 15.040091 4.727884 41 H 7.566501 5.313059 5.835537 13.962477 4.710960 42 H 6.385510 3.225927 2.150441 12.848318 3.997233 43 H 3.356522 7.315582 8.669441 7.745192 5.823517 44 H 7.091486 2.102305 2.148093 11.856010 4.950860 45 H 4.102940 8.278277 9.914100 5.632488 7.118242 46 H 2.440837 5.731357 7.891537 5.654987 4.800040 47 H 5.840503 9.667128 11.452906 3.488472 8.900256 48 H 4.838904 7.619939 9.775726 3.493138 7.203186 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072688 0.000000 15 C 1.504156 2.897935 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834279 4.483823 17 C 3.561996 3.640715 1.396149 3.620053 4.910188 18 C 3.670694 4.427407 5.898385 4.273310 2.218158 19 C 4.437438 4.399725 2.449967 4.852054 5.820566 20 C 4.736072 4.805315 2.440510 4.677363 6.162067 21 C 4.891702 2.531991 3.598998 6.106014 5.423363 22 C 3.911301 4.563767 6.183126 4.754476 2.436720 23 C 5.067113 5.086685 2.796763 5.183718 6.521458 24 C 4.933953 5.543753 7.031996 5.322562 3.580381 25 C 5.633455 3.472783 4.210952 6.556563 6.140365 26 C 6.164376 6.685253 8.328175 6.595621 4.727016 27 C 5.209636 5.785363 7.039580 5.365051 4.114399 28 C 7.353955 7.809120 9.428931 7.668572 5.973146 29 C 6.571072 7.051337 8.307924 6.635102 5.499452 30 C 7.534306 7.974345 9.425679 7.691135 6.301630 31 C 8.908447 9.295357 10.723862 8.996563 7.712264 32 H 1.094813 2.819714 2.626507 2.152796 2.108504 33 H 2.798994 1.093196 3.462464 4.140374 2.573191 34 H 2.759437 1.090117 2.832218 4.230136 3.107018 35 H 2.161937 4.171015 3.544629 1.090888 2.736749 36 H 2.170837 4.236392 2.700592 1.093050 3.439774 37 H 2.163770 4.699068 4.013168 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771428 3.741287 39 H 3.746715 3.873322 2.128294 3.621140 4.934118 40 H 5.150161 5.083099 3.426089 5.633027 6.461772 41 H 5.619023 5.714859 3.426162 5.380445 7.020258 42 H 5.078948 2.872485 3.903510 6.380766 5.604760 43 H 4.946233 5.441170 7.184537 5.796169 3.496981 44 H 6.482103 4.455649 5.010264 7.272324 6.979276 45 H 6.352385 6.867391 8.598833 6.902588 4.858213 46 H 4.552321 5.179614 6.189222 4.603451 3.702330 47 H 8.295289 8.715224 10.415138 8.644090 6.871675 48 H 7.033790 7.480639 8.555447 6.964822 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631923 6.808524 0.000000 19 C 1.384410 2.782277 7.990673 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720227 4.288955 6.806554 4.478984 4.968647 22 C 6.648108 7.285492 1.372740 7.999750 8.550142 23 C 2.367919 2.385909 8.639039 1.386728 1.385781 24 C 7.903835 7.786318 1.469629 9.254916 9.154905 25 C 4.861520 4.328652 7.237741 5.529108 5.053340 26 C 9.117618 9.145219 2.510049 10.482705 10.510232 27 C 8.097916 7.561345 2.478921 9.399754 8.933402 28 C 10.310569 10.136681 3.778513 11.668275 11.514813 29 C 9.417329 8.728033 3.758380 10.702002 10.089641 30 C 10.450987 9.955824 4.270742 11.773990 11.330046 31 C 11.795443 11.172363 5.699778 13.103938 12.536801 32 H 2.737325 3.840782 4.307101 3.963155 4.805918 33 H 4.134278 4.488499 3.602840 5.466096 5.744433 34 H 2.891721 4.130449 4.755222 4.170792 5.125248 35 H 4.566252 3.837883 4.079913 5.586697 4.992771 36 H 3.377549 2.988434 5.339511 4.157676 3.834870 37 H 4.549279 4.619437 4.296260 5.509136 5.565856 38 H 4.019691 2.911170 4.912675 5.076486 4.230151 39 H 3.350049 1.084237 6.598173 3.866425 2.150025 40 H 2.152632 3.865596 8.642460 1.083369 3.409815 41 H 3.841040 2.165656 8.912951 3.399102 1.084079 42 H 3.644283 4.777232 7.078285 4.330023 5.335736 43 H 7.566083 8.324838 2.218450 8.906868 9.576066 44 H 5.749556 4.879504 7.945251 6.311830 5.509613 45 H 9.243670 9.539402 2.743478 10.610963 10.878282 46 H 7.330829 6.597812 2.663345 8.588032 7.958779 47 H 11.244276 11.168494 4.655468 12.610663 12.545279 48 H 9.755256 8.808435 4.626447 10.985234 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859670 0.000000 23 C 5.029968 8.838847 0.000000 24 C 7.794526 2.538645 9.791054 0.000000 25 C 2.086570 7.652995 5.590023 7.924473 0.000000 26 C 8.852609 3.030026 11.093488 1.402127 9.055828 27 C 7.936037 3.772588 9.744816 1.401826 7.709441 28 C 9.883971 4.412454 12.195320 2.423649 9.872887 29 C 9.069322 4.954925 10.977509 2.423791 8.649457 30 C 9.987125 5.218168 12.148552 2.801346 9.692482 31 C 11.210912 6.623674 13.417955 4.230402 10.765305 32 H 4.929361 4.213960 4.829998 5.685374 6.023662 33 H 3.208292 3.810971 6.127738 4.619749 3.868348 34 H 2.646651 4.575539 5.115134 6.014857 4.133100 35 H 6.382246 4.856901 5.738625 4.878541 6.504967 36 H 6.127438 5.779512 4.325409 6.384904 6.556328 37 H 6.989407 4.637624 5.936479 5.353098 7.577073 38 H 3.679610 5.651650 5.129467 5.596202 3.147045 39 H 4.684178 7.266564 3.374083 7.406547 4.284264 40 H 4.983936 8.500545 2.161516 9.970622 6.271242 41 H 5.760234 9.423687 2.143443 9.829095 5.527624 42 H 1.081255 6.924628 5.119675 8.182857 3.146343 43 H 7.595597 1.080581 9.809716 2.947931 8.457569 44 H 3.131922 8.474919 6.178978 8.491052 1.081304 45 H 9.020309 2.734646 11.339595 2.163448 9.450586 46 H 7.315622 4.032621 8.835654 2.144818 6.981968 47 H 10.746610 5.075064 13.187782 3.407519 10.795539 48 H 9.384233 5.896529 11.128786 3.407726 8.735352 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133305 8.072623 7.511674 8.386584 33 H 5.709758 4.911563 6.804957 6.148351 6.998981 34 H 7.048163 6.464156 8.264025 7.770547 8.588503 35 H 6.211562 4.667532 7.149912 5.852174 7.001063 36 H 7.676295 6.349143 8.732418 7.586819 8.698702 37 H 6.506706 5.546902 7.603077 6.796104 7.734593 38 H 6.924808 5.236891 7.774023 6.310384 7.511395 39 H 8.794845 7.002199 9.678300 8.076355 9.363719 40 H 11.139579 10.224113 12.374198 11.553802 12.569799 41 H 11.209325 9.477710 12.141182 10.556064 11.849050 42 H 9.172722 8.486672 10.285266 9.676586 10.519770 43 H 2.924133 4.318467 4.259327 5.319254 5.300017 44 H 9.621294 8.125495 10.326236 8.943062 10.019306 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314881 3.267285 0.000000 34 H 9.949088 2.606439 1.780764 0.000000 35 H 8.242560 3.058884 4.237517 4.730085 0.000000 36 H 9.976728 2.501385 4.709216 4.529978 1.776824 37 H 9.043374 2.479274 4.850792 4.872646 1.774743 38 H 8.676861 4.031684 2.579978 3.457965 3.467099 39 H 10.511520 4.295908 4.523060 4.587541 3.519188 40 H 13.926517 4.492675 6.144100 4.649956 6.461711 41 H 12.992840 5.783568 6.598872 6.127111 5.550933 42 H 11.790318 4.886872 3.595789 2.547121 6.814289 43 H 6.634987 5.148145 4.651363 5.356388 5.914035 44 H 10.994486 6.956058 4.761086 5.185180 7.101981 45 H 4.581163 6.839936 5.913873 7.067257 6.678373 46 H 4.599323 5.561074 4.424023 5.957819 3.807810 47 H 2.672071 8.952576 7.694219 9.104388 8.170293 48 H 2.674057 8.040049 6.640327 8.296637 6.069019 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972032 4.807058 0.000000 39 H 3.126647 4.676649 2.427349 0.000000 40 H 4.968829 6.162082 6.053185 4.949699 0.000000 41 H 4.497184 6.266450 4.782464 2.502806 4.297323 42 H 6.391018 7.161941 4.508362 5.347405 4.613584 43 H 6.816736 5.600449 6.645076 8.327412 9.339356 44 H 7.239612 8.323978 3.672052 4.670917 7.088260 45 H 7.989391 6.720075 7.451813 9.301077 11.178758 46 H 5.514442 4.931966 4.326749 5.982567 9.464906 47 H 9.719780 8.518037 8.804426 10.736527 13.278708 48 H 7.830855 7.208508 6.397968 8.050644 11.895035 41 42 43 44 45 41 H 0.000000 42 H 6.216479 0.000000 43 H 10.468837 7.588589 0.000000 44 H 5.794838 4.163030 9.281444 0.000000 45 H 11.648706 9.217480 2.264309 10.098742 0.000000 46 H 8.457018 7.930499 4.785620 7.373364 4.294283 47 H 13.193131 11.100787 4.711443 11.255821 2.455789 48 H 10.499110 10.081542 6.340757 8.909046 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757873 0.0627445 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6980436353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 -0.000001364 -0.000000915 2 9 0.000000169 -0.000001165 -0.000000316 3 9 -0.000000020 0.000000359 -0.000000131 4 8 -0.000000069 0.000000619 0.000000267 5 7 -0.000000063 -0.000000485 0.000001295 6 7 0.000000055 -0.000000045 -0.000000611 7 7 -0.000000186 0.000000070 0.000001612 8 7 -0.000000221 -0.000000686 0.000002275 9 7 -0.000000188 0.000001375 0.000000085 10 6 -0.000000038 -0.000000011 -0.000000007 11 6 0.000000088 -0.000000210 -0.000000764 12 6 0.000000007 -0.000000661 0.000000583 13 6 -0.000000009 0.000000070 0.000000030 14 6 0.000000072 0.000000465 -0.000001250 15 6 0.000000097 -0.000000471 -0.000000754 16 6 0.000000078 -0.000000480 -0.000000244 17 6 -0.000000095 0.000000750 0.000000117 18 6 0.000000175 -0.000000460 -0.000000590 19 6 0.000000071 -0.000000419 -0.000000242 20 6 -0.000000092 0.000000866 0.000000074 21 6 -0.000000107 -0.000000887 0.000001682 22 6 0.000000186 -0.000001139 -0.000000809 23 6 -0.000000029 0.000000258 -0.000000044 24 6 0.000000054 -0.000000053 -0.000000477 25 6 -0.000000193 0.000000093 0.000002275 26 6 0.000000069 -0.000000390 -0.000000576 27 6 -0.000000055 0.000000656 -0.000000232 28 6 0.000000038 -0.000000057 -0.000000339 29 6 -0.000000197 0.000001039 -0.000000170 30 6 -0.000000112 0.000000671 -0.000000162 31 6 0.000000079 0.000001147 -0.000000137 32 1 0.000000170 -0.000000643 -0.000000958 33 1 0.000000012 -0.000000649 0.000000622 34 1 0.000000090 -0.000001156 0.000000383 35 1 0.000000023 0.000000908 -0.000001094 36 1 0.000000070 0.000000637 -0.000001295 37 1 0.000000162 0.000000305 -0.000001821 38 1 -0.000000167 0.000000663 0.000000772 39 1 -0.000000158 0.000001213 0.000000236 40 1 0.000000140 -0.000000873 -0.000000364 41 1 -0.000000173 0.000001391 0.000000175 42 1 0.000000017 -0.000001447 0.000001463 43 1 0.000000250 -0.000001570 -0.000000874 44 1 -0.000000329 0.000000451 0.000002651 45 1 0.000000193 -0.000000933 -0.000000774 46 1 -0.000000083 0.000000929 -0.000000195 47 1 0.000000109 -0.000000283 -0.000000504 48 1 -0.000000167 0.000001603 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002651 RMS 0.000000727 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 0.000000025 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=-4.22D-12 R=-2.37D+00 Trust test=-2.37D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.28471331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 -0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 0.00000 0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R10 2.45089 0.00000 0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 0.00000 0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 0.00000 0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 0.00000 0.00000 -0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 0.00000 0.00000 0.00000 0.00000 2.70053 A1 1.56224 0.00000 0.00000 -0.00000 -0.00000 1.56224 A2 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A5 2.27539 -0.00000 0.00000 -0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 0.00000 -0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A21 1.94465 0.00000 0.00000 -0.00000 -0.00000 1.94465 A22 1.89446 0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A29 2.02965 -0.00000 0.00000 -0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 -0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 0.00000 0.00000 1.92113 A33 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 0.00000 0.00000 -0.00000 -0.00000 1.89240 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A38 2.18997 -0.00000 0.00000 -0.00000 -0.00000 2.18997 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04242 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0.00000 0.00000 0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 0.00000 0.00000 0.00000 0.00000 2.10066 A80 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A81 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A82 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A83 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A84 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D3 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D4 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D5 -2.79617 0.00000 0.00000 -0.00000 -0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 -0.00000 -0.00000 -0.71619 D7 1.40695 -0.00000 0.00000 -0.00000 -0.00000 1.40694 D8 3.10188 0.00000 0.00000 -0.00001 -0.00001 3.10187 D9 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D10 -0.99422 -0.00000 0.00000 -0.00001 -0.00001 -0.99422 D11 1.08934 -0.00000 0.00000 -0.00001 -0.00001 1.08933 D12 -3.13123 -0.00000 0.00000 -0.00001 -0.00001 -3.13123 D13 2.09611 -0.00000 0.00000 -0.00001 -0.00001 2.09610 D14 -2.10352 -0.00000 0.00000 -0.00002 -0.00002 -2.10353 D15 -0.04090 -0.00000 0.00000 -0.00002 -0.00002 -0.04091 D16 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D17 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D18 -3.10160 0.00000 0.00000 0.00001 0.00001 -3.10159 D19 0.04681 -0.00000 0.00000 0.00001 0.00001 0.04682 D20 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D21 -3.12479 -0.00000 0.00000 0.00000 0.00000 -3.12479 D22 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 -0.00000 0.00000 -0.00000 -0.00000 -3.13385 D24 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D26 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D27 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D30 -0.90733 -0.00000 0.00000 -0.00001 -0.00001 -0.90734 D31 1.25611 -0.00000 0.00000 -0.00001 -0.00001 1.25610 D32 -2.97754 -0.00000 0.00000 -0.00001 -0.00001 -2.97755 D33 -2.97794 -0.00000 0.00000 -0.00001 -0.00001 -2.97795 D34 -0.81450 -0.00000 0.00000 -0.00001 -0.00001 -0.81451 D35 1.23504 -0.00000 0.00000 -0.00001 -0.00001 1.23503 D36 1.18914 -0.00000 0.00000 -0.00001 -0.00001 1.18913 D37 -2.93061 -0.00000 0.00000 -0.00001 -0.00001 -2.93062 D38 -0.88107 -0.00000 0.00000 -0.00001 -0.00001 -0.88108 D39 1.17210 0.00000 0.00000 0.00000 0.00000 1.17210 D40 -0.91222 -0.00000 0.00000 0.00000 0.00000 -0.91221 D41 -3.01295 -0.00000 0.00000 0.00000 0.00000 -3.01295 D42 -3.05994 0.00000 0.00000 0.00000 0.00000 -3.05993 D43 1.13893 0.00000 0.00000 0.00000 0.00000 1.13894 D44 -0.96180 0.00000 0.00000 0.00000 0.00000 -0.96180 D45 -0.95516 0.00000 0.00000 0.00000 0.00000 -0.95515 D46 -3.03947 -0.00000 0.00000 0.00000 0.00000 -3.03947 D47 1.14298 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0.00000 -0.00002 -0.00002 -2.17804 D66 0.93883 -0.00000 0.00000 -0.00002 -0.00002 0.93881 D67 -0.10803 -0.00000 0.00000 -0.00002 -0.00002 -0.10805 D68 3.00882 -0.00000 0.00000 -0.00002 -0.00002 3.00880 D69 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D70 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D71 3.13635 -0.00000 0.00000 0.00000 0.00000 3.13635 D72 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D73 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12895 -0.00000 0.00000 -0.00000 -0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D78 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D79 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 0.00000 0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 0.00000 -0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D86 -3.13456 -0.00000 0.00000 -0.00000 -0.00000 -3.13456 D87 3.13829 0.00000 0.00000 0.00000 0.00000 3.13830 D88 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03796 -0.00000 0.00000 -0.00003 -0.00003 -3.03799 D90 0.10440 -0.00000 0.00000 -0.00003 -0.00003 0.10437 D91 0.10927 -0.00000 0.00000 -0.00003 -0.00003 0.10924 D92 -3.03156 -0.00000 0.00000 -0.00003 -0.00003 -3.03159 D93 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D101 -3.13595 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 0.00000 -0.00001 -0.00001 0.01396 D103 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D107 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000038 0.000004 NO Predicted change in Energy=-8.843988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742532 -1.721217 2.571826 2 9 0 -3.563310 -1.081522 1.750248 3 9 0 -7.003135 -1.086626 -1.416487 4 8 0 -0.861107 0.263040 -1.266403 5 7 0 -2.108814 2.032589 0.713294 6 7 0 1.543386 -1.030774 0.240098 7 7 0 -1.804698 2.730450 -0.400495 8 7 0 -3.488015 3.731847 0.714528 9 7 0 8.626463 0.976546 -1.667307 10 6 0 -1.548773 -0.219147 -0.143075 11 6 0 -0.888384 -1.573928 0.260457 12 6 0 -1.411889 0.799746 1.011160 13 6 0 -3.027569 -0.455747 -0.472384 14 6 0 -0.801911 -2.522842 -0.936005 15 6 0 0.473212 -1.397027 0.874663 16 6 0 -3.961895 -0.872447 0.475497 17 6 0 -3.506016 -0.265216 -1.770081 18 6 0 2.642922 -0.977230 1.065332 19 6 0 -5.298923 -1.091104 0.190649 20 6 0 -4.839346 -0.472330 -2.107400 21 6 0 -3.115144 2.640384 1.360373 22 6 0 2.394475 -1.319037 2.371417 23 6 0 -5.715834 -0.882094 -1.115304 24 6 0 3.936053 -0.568144 0.499407 25 6 0 -2.661482 3.737624 -0.355445 26 6 0 5.118845 -0.609017 1.251266 27 6 0 3.995124 -0.122766 -0.828472 28 6 0 6.325098 -0.212452 0.699465 29 6 0 5.197005 0.275424 -1.390873 30 6 0 6.371550 0.234016 -0.628615 31 6 0 7.614841 0.643435 -1.202036 32 1 0 -1.536535 -2.017183 1.023374 33 1 0 -0.351234 1.024864 1.150477 34 1 0 -1.821713 0.405568 1.941227 35 1 0 -0.139617 -2.106734 -1.696438 36 1 0 -1.790428 -2.680072 -1.375175 37 1 0 -0.406702 -3.491385 -0.618885 38 1 0 -1.041929 1.220516 -1.327614 39 1 0 -2.795731 0.047153 -2.527373 40 1 0 -5.987949 -1.412761 0.962314 41 1 0 -5.199561 -0.321571 -3.118708 42 1 0 -3.531572 2.262145 2.283756 43 1 0 3.077079 -1.351362 3.208473 44 1 0 -2.680798 4.500115 -1.121900 45 1 0 5.103971 -0.961100 2.277627 46 1 0 3.079680 -0.093649 -1.408923 47 1 0 7.235629 -0.248639 1.288017 48 1 0 5.233746 0.620477 -2.418772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429952 0.000000 3 F 8.735256 4.675536 0.000000 4 O 4.608789 4.267309 6.290361 0.000000 5 N 5.067087 3.590058 6.182220 2.933815 0.000000 6 N 2.560281 5.325549 8.705769 3.118507 4.790269 7 N 5.927935 4.716942 6.528863 2.779977 1.349082 8 N 7.147237 4.924114 6.333638 4.780936 2.188533 9 N 9.349040 12.825985 15.767179 9.522804 11.046658 10 C 3.857069 2.895983 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359229 2.388828 3.834250 12 C 3.665033 2.951953 6.380744 2.403894 1.447180 13 C 5.008222 2.370380 4.134545 2.416750 2.905471 14 C 3.915710 4.113233 6.383476 2.806030 5.017981 15 C 1.748712 4.142427 7.825694 3.019999 4.295947 16 C 5.219831 1.351878 3.588121 3.733421 3.453939 17 C 6.246780 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244782 9.960814 4.387878 5.635773 19 C 6.524280 2.333409 2.342486 4.863221 4.495265 20 C 7.390009 4.108629 2.353020 4.132123 4.656903 21 C 5.947508 3.769010 6.059540 4.199095 1.341949 22 C 1.711967 5.994786 10.134954 5.131814 5.853407 23 C 7.483952 3.589501 1.337793 4.990244 4.984951 24 C 3.977823 7.620276 11.117793 5.178967 6.584070 25 C 7.067898 5.335860 6.576409 4.017951 2.086813 26 C 4.704571 8.709309 12.421249 6.546676 7.714049 27 C 4.969550 8.043564 11.056061 4.891176 6.654371 28 C 6.078418 9.981986 13.523433 7.465405 8.727615 29 C 6.287439 9.404842 12.275963 6.059403 7.803213 30 C 6.763994 10.300052 13.462802 7.260781 8.772238 31 C 8.189154 11.689418 14.721560 8.484723 10.007382 32 H 2.771181 2.347685 6.058265 3.301317 4.101744 33 H 3.279865 3.887674 7.436093 2.584889 2.072613 34 H 3.390608 2.298058 6.352009 3.351413 2.058505 35 H 4.375487 4.965116 6.944557 2.514221 5.178662 36 H 4.786868 3.932778 5.450971 3.088265 5.164518 37 H 3.825554 4.624327 7.066255 3.836857 5.931793 38 H 5.200359 4.596735 6.392713 0.976322 2.441927 39 H 6.453546 4.490114 4.496863 2.319358 3.862089 40 H 6.927124 2.570883 2.606848 5.836095 5.194241 41 H 8.345637 5.192454 2.595331 4.753419 5.457016 42 H 5.849626 3.386111 6.079294 4.871492 2.131499 43 H 2.447901 6.803969 11.093739 6.175768 6.676116 44 H 8.004235 6.338985 7.069728 4.613562 3.127904 45 H 4.436945 8.684145 12.658762 7.045624 7.964520 46 H 4.894650 7.421965 10.131595 3.959462 5.995428 47 H 6.780631 10.840868 14.517540 8.505528 9.636022 48 H 7.110598 9.882596 12.395969 6.213127 8.106607 6 7 8 9 10 6 N 0.000000 7 N 5.076104 0.000000 8 N 6.944253 2.253803 0.000000 9 N 7.605097 10.653174 12.650115 0.000000 10 C 3.219784 2.971848 4.484026 10.358011 0.000000 11 C 2.491774 4.450186 5.925834 10.037604 1.560251 12 C 3.560758 2.423776 3.604928 10.391052 1.545683 13 C 4.661751 3.413566 4.376838 11.802363 1.533382 14 C 3.018262 5.374889 7.004324 10.083390 2.548245 15 C 1.296953 4.883746 6.482462 8.864026 2.551787 16 C 5.512586 4.289723 4.634784 12.902602 2.575381 17 C 5.488476 3.707325 4.706391 12.196294 2.545599 18 C 1.375811 5.973012 7.738661 6.862020 4.427782 19 C 6.842754 5.211845 5.178290 14.200125 3.864622 20 C 6.823627 4.730794 5.240656 13.550681 3.840644 21 C 6.036085 2.196824 1.321908 12.239303 3.590374 22 C 2.313000 6.458707 7.928455 7.772944 4.804335 23 C 7.386169 5.372002 5.440580 14.472758 4.330026 24 C 2.450739 6.681824 8.582132 5.392649 5.533345 25 C 6.385390 1.323068 1.352047 11.694539 4.115733 26 C 3.739552 7.862303 9.654493 4.830679 6.823000 27 C 2.824418 6.477804 8.557819 4.833367 5.586936 28 C 4.872929 8.715743 10.576149 3.508789 7.918824 29 C 4.208937 7.485443 9.581709 3.511292 6.878018 30 C 5.066115 8.551915 10.547506 2.591305 7.948121 31 C 6.461059 9.681209 11.682676 1.162248 9.264840 32 H 3.327527 4.963802 6.079063 10.931089 2.143289 33 H 2.940072 2.725270 4.166198 9.409638 2.157530 34 H 4.034949 3.299853 3.917331 11.068510 2.192962 35 H 2.782151 5.277340 7.149375 9.292558 2.821639 36 H 4.055072 5.497631 6.954233 11.043904 2.762720 37 H 3.255043 6.380699 7.965398 10.132111 3.498323 38 H 3.769600 1.929058 4.057149 9.677434 1.932008 39 H 5.258208 3.564525 4.956425 11.492171 2.703830 40 H 7.575522 6.043429 5.725213 15.040105 4.727884 41 H 7.566498 5.313060 5.835519 13.962472 4.710959 42 H 6.385535 3.225927 2.150441 12.848404 3.997225 43 H 3.356522 7.315572 8.669443 7.745196 5.823512 44 H 7.091509 2.102306 2.148093 11.856102 4.950859 45 H 4.102943 8.278260 9.914094 5.632488 7.118237 46 H 2.440834 5.731458 7.891646 5.654988 4.800073 47 H 5.840504 9.667138 11.452934 3.488472 8.900259 48 H 4.838902 7.620048 9.775853 3.493138 7.203217 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522597 2.527367 0.000000 14 C 1.529522 3.899117 3.072683 0.000000 15 C 1.504156 2.897939 3.867301 2.484334 0.000000 16 C 3.159872 3.096077 1.394661 3.834272 4.483826 17 C 3.561996 3.640716 1.396149 3.620048 4.910186 18 C 3.670694 4.427423 5.898389 4.273306 2.218158 19 C 4.437437 4.399725 2.449967 4.852045 5.820568 20 C 4.736071 4.805316 2.440510 4.677355 6.162065 21 C 4.891697 2.531991 3.598985 6.106006 5.423367 22 C 3.911302 4.563764 6.183125 4.754479 2.436720 23 C 5.067112 5.086686 2.796763 5.183709 6.521458 24 C 4.933953 5.543781 7.032002 5.322552 3.580381 25 C 5.633453 3.472783 4.210945 6.556561 6.140368 26 C 6.164378 6.685264 8.328177 6.595622 4.727018 27 C 5.209634 5.785419 7.039595 5.365023 4.114398 28 C 7.353956 7.809141 9.428935 7.668567 5.973147 29 C 6.571069 7.051395 8.307940 6.635073 5.499451 30 C 7.534305 7.974387 9.425690 7.691118 6.301630 31 C 8.908446 9.295404 10.723874 8.996543 7.712264 32 H 1.094813 2.819711 2.626510 2.152796 2.108504 33 H 2.798996 1.093196 3.462464 4.140378 2.573196 34 H 2.759438 1.090117 2.832220 4.230136 3.107023 35 H 2.161937 4.171018 3.544620 1.090888 2.736751 36 H 2.170837 4.236392 2.700587 1.093050 3.439774 37 H 2.163770 4.699069 4.013166 1.093083 2.718689 38 H 3.217835 2.404950 2.735698 3.771432 3.741285 39 H 3.746715 3.873322 2.128294 3.621138 4.934115 40 H 5.150160 5.083099 3.426088 5.633018 6.461775 41 H 5.619022 5.714860 3.426162 5.380438 7.020255 42 H 5.078940 2.872484 3.903494 6.380753 5.604764 43 H 4.946233 5.441166 7.184536 5.796173 3.496981 44 H 6.482102 4.455649 5.010259 7.272324 6.979278 45 H 6.352389 6.867383 8.598830 6.902601 4.858216 46 H 4.552316 5.179686 6.189242 4.603409 3.702328 47 H 8.295291 8.715236 10.415140 8.644091 6.871676 48 H 7.033787 7.480711 8.555467 6.964783 6.130230 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631930 6.808522 0.000000 19 C 1.384411 2.782277 7.990679 0.000000 20 C 2.757058 1.390845 8.142819 2.423865 0.000000 21 C 3.720212 4.288943 6.806579 4.478967 4.968633 22 C 6.648112 7.285488 1.372740 7.999755 8.550139 23 C 2.367919 2.385909 8.639041 1.386727 1.385781 24 C 7.903845 7.786318 1.469629 9.254923 9.154904 25 C 4.861512 4.328644 7.237760 5.529098 5.053332 26 C 9.117624 9.145216 2.510049 10.482710 10.510229 27 C 8.097932 7.561351 2.478921 9.399766 8.933404 28 C 10.310577 10.136679 3.778514 11.668282 11.514810 29 C 9.417346 8.728040 3.758380 10.702015 10.089643 30 C 10.451001 9.955827 4.270742 11.774000 11.330045 31 C 11.795458 11.172367 5.699779 13.103949 12.536801 32 H 2.737328 3.840786 4.307101 3.963158 4.805921 33 H 4.134279 4.488498 3.602860 5.466097 5.744432 34 H 2.891724 4.130453 4.755239 4.170797 5.125251 35 H 4.566243 3.837872 4.079911 5.586684 4.992757 36 H 3.377538 2.988432 5.339508 4.157663 3.834864 37 H 4.549275 4.619434 4.296251 5.509131 5.565852 38 H 4.019690 2.911168 4.912679 5.076485 4.230150 39 H 3.350049 1.084237 6.598169 3.866425 2.150025 40 H 2.152632 3.865596 8.642468 1.083369 3.409815 41 H 3.841040 2.165656 8.912947 3.399102 1.084079 42 H 3.644262 4.777216 7.078311 4.330000 5.335717 43 H 7.566087 8.324834 2.218450 8.906874 9.576063 44 H 5.749548 4.879498 7.945268 6.311821 5.509605 45 H 9.243671 9.539396 2.743479 10.610965 10.878277 46 H 7.330849 6.597823 2.663345 8.588046 7.958784 47 H 11.244282 11.168490 4.655468 12.610668 12.545275 48 H 9.755277 8.808445 4.626447 10.985249 10.136980 21 22 23 24 25 21 C 0.000000 22 C 6.859674 0.000000 23 C 5.029952 8.838849 0.000000 24 C 7.794569 2.538646 9.791056 0.000000 25 C 2.086570 7.652992 5.590014 7.924511 0.000000 26 C 8.852633 3.030026 11.093489 1.402127 9.055844 27 C 7.936117 3.772589 9.744821 1.401826 7.709524 28 C 9.884010 4.412454 12.195321 2.423650 9.872920 29 C 9.069411 4.954927 10.977515 2.423792 8.649553 30 C 9.987194 5.218169 12.148556 2.801346 9.692552 31 C 11.210991 6.623676 13.417959 4.230403 10.765386 32 H 4.929352 4.213961 4.830001 5.685373 6.023658 33 H 3.208296 3.810968 6.127739 4.619783 3.868348 34 H 2.646650 4.575540 5.115138 6.014884 4.133100 35 H 6.382240 4.856906 5.738610 4.878533 6.504967 36 H 6.127426 5.779514 4.325397 6.384895 6.556326 37 H 6.989400 4.637628 5.936473 5.353078 7.577071 38 H 3.679609 5.651640 5.129466 5.596215 3.147046 39 H 4.684169 7.266557 3.374083 7.406544 4.284259 40 H 4.983919 8.500552 2.161516 9.970631 6.271232 41 H 5.760220 9.423683 2.143443 9.829090 5.527616 42 H 1.081255 6.924636 5.119653 8.182901 3.146343 43 H 7.595600 1.080581 9.809718 2.947932 8.457563 44 H 3.131922 8.474915 6.178969 8.491090 1.081304 45 H 9.020305 2.734645 11.339594 2.163449 9.450573 46 H 7.315722 4.032623 8.835662 2.144818 6.982078 47 H 10.746637 5.075064 13.187782 3.407519 10.795557 48 H 9.384345 5.896531 11.128793 3.407726 8.735476 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451874 2.452961 1.429058 32 H 6.806537 6.133302 8.072623 7.511670 8.386583 33 H 5.709772 4.911631 6.804982 6.148421 6.999031 34 H 7.048176 6.464206 8.264046 7.770601 8.588544 35 H 6.211565 4.667502 7.149910 5.852144 7.001047 36 H 7.676296 6.349119 8.732414 7.586793 8.698687 37 H 6.506703 5.546854 7.603065 6.796054 7.734560 38 H 6.924808 5.236932 7.774030 6.310428 7.511422 39 H 8.794838 7.002202 9.678295 8.076358 9.363719 40 H 11.139586 10.224126 12.374206 11.553816 12.569811 41 H 11.209318 9.477707 12.141175 10.556061 11.849045 42 H 9.172749 8.486749 10.285308 9.676674 10.519840 43 H 2.924132 4.318470 4.259328 5.319258 5.300020 44 H 9.621309 8.125580 10.326269 8.943162 10.019378 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391224 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872498 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786675 0.000000 33 H 8.314936 3.267283 0.000000 34 H 9.949132 2.606435 1.780764 0.000000 35 H 8.242541 3.058884 4.237524 4.730087 0.000000 36 H 9.976711 2.501384 4.709219 4.529976 1.776824 37 H 9.043337 2.479275 4.850796 4.872646 1.774743 38 H 8.676892 4.031684 2.579976 3.457966 3.467102 39 H 10.511520 4.295911 4.523059 4.587544 3.519179 40 H 13.926530 4.492677 6.144101 4.649959 6.461698 41 H 12.992835 5.783572 6.598871 6.127115 5.550919 42 H 11.790398 4.886859 3.595794 2.547120 6.814280 43 H 6.634990 5.148145 4.651357 5.356386 5.914040 44 H 10.994570 6.956055 4.761086 5.185180 7.101982 45 H 4.581163 6.839940 5.913863 7.067251 6.678389 46 H 4.599323 5.561069 4.424112 5.957884 3.807762 47 H 2.672071 8.952577 7.694233 9.104401 8.170296 48 H 2.674057 8.040044 6.640412 8.296703 6.068977 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972040 4.807060 0.000000 39 H 3.126651 4.676648 2.427348 0.000000 40 H 4.968814 6.162076 6.053184 4.949699 0.000000 41 H 4.497179 6.266445 4.782463 2.502806 4.297324 42 H 6.390999 7.161930 4.508360 5.347393 4.613560 43 H 6.816738 5.600455 6.645064 8.327404 9.339365 44 H 7.239612 8.323978 3.672053 4.670913 7.088251 45 H 7.989403 6.720092 7.451799 9.301069 11.178763 46 H 5.514406 4.931899 4.326812 5.982575 9.464921 47 H 9.719782 8.518034 8.804426 10.736520 13.278715 48 H 7.830820 7.208444 6.398029 8.050652 11.895051 41 42 43 44 45 41 H 0.000000 42 H 6.216461 0.000000 43 H 10.468833 7.588597 0.000000 44 H 5.794831 4.163030 9.281436 0.000000 45 H 11.648700 9.217481 2.264304 10.098726 0.000000 46 H 8.457018 7.930592 4.785624 7.373476 4.294284 47 H 13.193123 11.100818 4.711443 11.255838 2.455788 48 H 10.499108 10.081649 6.340761 8.909179 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483902 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757880 0.0627442 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6974769079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 3491 3066. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000001387 -0.000001007 2 9 0.000000152 -0.000001146 -0.000000373 3 9 0.000000011 0.000000364 -0.000000085 4 8 -0.000000161 0.000000615 0.000000156 5 7 -0.000000156 -0.000000641 0.000001242 6 7 0.000000184 -0.000000024 -0.000000597 7 7 -0.000000076 0.000000194 0.000001665 8 7 -0.000000077 -0.000000411 0.000002276 9 7 -0.000000097 0.000001421 0.000000038 10 6 0.000000115 -0.000000063 0.000000101 11 6 0.000000043 -0.000000093 -0.000000676 12 6 -0.000000017 -0.000000552 0.000000548 13 6 0.000000005 0.000000114 -0.000000180 14 6 0.000000148 0.000000372 -0.000001342 15 6 0.000000175 -0.000000521 -0.000000631 16 6 -0.000000050 -0.000000573 0.000000018 17 6 -0.000000099 0.000000753 0.000000104 18 6 -0.000000088 -0.000000443 -0.000000787 19 6 0.000000171 -0.000000395 -0.000000150 20 6 -0.000000179 0.000000834 0.000000142 21 6 0.000000033 -0.000001035 0.000001731 22 6 0.000000324 -0.000001162 -0.000000747 23 6 -0.000000023 0.000000318 -0.000000297 24 6 0.000000110 -0.000000040 -0.000000479 25 6 -0.000000444 -0.000000049 0.000002196 26 6 0.000000157 -0.000000417 -0.000000593 27 6 -0.000000057 0.000000718 -0.000000301 28 6 0.000000052 -0.000000034 -0.000000414 29 6 -0.000000033 0.000001043 -0.000000049 30 6 0.000000003 0.000000738 -0.000000297 31 6 -0.000000348 0.000001006 0.000000076 32 1 0.000000177 -0.000000645 -0.000000966 33 1 -0.000000025 -0.000000637 0.000000656 34 1 0.000000074 -0.000001214 0.000000368 35 1 0.000000009 0.000000917 -0.000001068 36 1 0.000000063 0.000000649 -0.000001288 37 1 0.000000139 0.000000332 -0.000001803 38 1 -0.000000112 0.000000653 0.000000796 39 1 -0.000000131 0.000001193 0.000000266 40 1 0.000000111 -0.000000879 -0.000000367 41 1 -0.000000171 0.000001387 0.000000192 42 1 -0.000000031 -0.000001430 0.000001502 43 1 0.000000290 -0.000001552 -0.000000842 44 1 -0.000000300 0.000000432 0.000002637 45 1 0.000000170 -0.000000964 -0.000000779 46 1 -0.000000061 0.000000935 -0.000000159 47 1 0.000000075 -0.000000294 -0.000000528 48 1 -0.000000196 0.000001614 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002637 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000039 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.96D-11 DEPred=-8.84D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.13794576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67814105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 -0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R40 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 -0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 0.00000 0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 -0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 -0.00000 -0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 -0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 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2.10813 A59 2.25253 0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 0.00000 0.00000 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D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.087180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742528 -1.721287 2.571813 2 9 0 -3.563298 -1.081501 1.750264 3 9 0 -7.003159 -1.086595 -1.416431 4 8 0 -0.861112 0.262988 -1.266435 5 7 0 -2.108768 2.032585 0.713250 6 7 0 1.543374 -1.030790 0.240098 7 7 0 -1.804655 2.730420 -0.400556 8 7 0 -3.487919 3.731884 0.714487 9 7 0 8.626424 0.976671 -1.667257 10 6 0 -1.548771 -0.219173 -0.143092 11 6 0 -0.888394 -1.573956 0.260454 12 6 0 -1.411863 0.799733 1.011128 13 6 0 -3.027574 -0.455760 -0.472381 14 6 0 -0.801930 -2.522883 -0.935999 15 6 0 0.473203 -1.397063 0.874659 16 6 0 -3.961895 -0.872436 0.475515 17 6 0 -3.506033 -0.265238 -1.770075 18 6 0 2.642911 -0.977258 1.065330 19 6 0 -5.298929 -1.091077 0.190684 20 6 0 -4.839370 -0.472338 -2.107377 21 6 0 -3.115066 2.640420 1.360342 22 6 0 2.394470 -1.319094 2.371409 23 6 0 -5.715851 -0.882077 -1.115267 24 6 0 3.936037 -0.568145 0.499414 25 6 0 -2.661411 3.737619 -0.355504 26 6 0 5.118837 -0.609065 1.251258 27 6 0 3.995094 -0.122690 -0.828441 28 6 0 6.325085 -0.212468 0.699467 29 6 0 5.196970 0.275532 -1.390830 30 6 0 6.371522 0.234079 -0.628587 31 6 0 7.614806 0.643532 -1.201996 32 1 0 -1.536549 -2.017198 1.023375 33 1 0 -0.351203 1.024835 1.150436 34 1 0 -1.821689 0.405574 1.941202 35 1 0 -0.139628 -2.106791 -1.696433 36 1 0 -1.790448 -2.680103 -1.375171 37 1 0 -0.406736 -3.491428 -0.618867 38 1 0 -1.041919 1.220466 -1.327656 39 1 0 -2.795751 0.047112 -2.527378 40 1 0 -5.987952 -1.412716 0.962360 41 1 0 -5.199594 -0.321586 -3.118683 42 1 0 -3.531485 2.262209 2.283740 43 1 0 3.077075 -1.351428 3.208463 44 1 0 -2.680721 4.500097 -1.121973 45 1 0 5.103972 -0.961212 2.277597 46 1 0 3.079644 -0.093538 -1.408879 47 1 0 7.235621 -0.248692 1.288007 48 1 0 5.233700 0.620645 -2.418709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608813 4.267310 6.290360 0.000000 5 N 5.067120 3.590068 6.182224 2.933815 0.000000 6 N 2.560281 5.325530 8.705770 3.118501 4.790227 7 N 5.927970 4.716948 6.528863 2.779972 1.349082 8 N 7.147267 4.924143 6.333677 4.780942 2.188533 9 N 9.349038 12.825944 15.767176 9.522779 11.046543 10 C 3.857086 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359231 2.388828 3.834250 12 C 3.665063 2.951955 6.380742 2.403896 1.447180 13 C 5.008229 2.370381 4.134545 2.416750 2.905475 14 C 3.915694 4.113241 6.383493 2.806024 5.017981 15 C 1.748711 4.142416 7.825694 3.020008 4.295941 16 C 5.219829 1.351878 3.588121 3.733422 3.453946 17 C 6.246787 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244760 9.960811 4.387882 5.635740 19 C 6.524274 2.333409 2.342486 4.863220 4.495272 20 C 7.390013 4.108629 2.353020 4.132122 4.656905 21 C 5.947537 3.769038 6.059570 4.199101 1.341949 22 C 1.711967 5.994770 10.134950 5.131832 5.853408 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620249 11.117791 5.178961 6.584010 25 C 7.067931 5.335876 6.576427 4.017951 2.086814 26 C 4.704570 8.709287 12.421248 6.546681 7.714016 27 C 4.969549 8.043527 11.056058 4.891147 6.654258 28 C 6.078417 9.981959 13.523432 7.465403 8.727561 29 C 6.287438 9.404802 12.275960 6.059371 7.803089 30 C 6.763992 10.300016 13.462800 7.260763 8.772142 31 C 8.189152 11.689380 14.721557 8.484701 10.007274 32 H 2.771177 2.347681 6.058259 3.301317 4.101750 33 H 3.279901 3.887672 7.436092 2.584895 2.072613 34 H 3.390637 2.298054 6.352000 3.351414 2.058506 35 H 4.375470 4.965124 6.944585 2.514218 5.178660 36 H 4.786855 3.932794 5.450993 3.088248 5.164519 37 H 3.825526 4.624329 7.066267 3.836853 5.931793 38 H 5.200387 4.596738 6.392715 0.976322 2.441925 39 H 6.453558 4.490113 4.496863 2.319355 3.862087 40 H 6.927115 2.570883 2.606847 5.836095 5.194249 41 H 8.345642 5.192454 2.595332 4.753418 5.457017 42 H 5.849651 3.386149 6.079333 4.871501 2.131500 43 H 2.447903 6.803952 11.093733 6.175789 6.676122 44 H 8.004268 6.339000 7.069745 4.613560 3.127905 45 H 4.436944 8.684131 12.658760 7.045641 7.964523 46 H 4.894649 7.421923 10.131591 3.959413 5.995285 47 H 6.780631 10.840845 14.517539 8.505532 9.635984 48 H 7.110597 9.882551 12.395965 6.213082 8.106453 6 7 8 9 10 6 N 0.000000 7 N 5.076065 0.000000 8 N 6.944207 2.253803 0.000000 9 N 7.605097 10.653055 12.649949 0.000000 10 C 3.219769 2.971846 4.484037 10.357978 0.000000 11 C 2.491774 4.450183 5.925843 10.037606 1.560251 12 C 3.560720 2.423776 3.604929 10.390970 1.545683 13 C 4.661743 3.413566 4.376864 11.802341 1.533383 14 C 3.018277 5.374882 7.004338 10.083426 2.548245 15 C 1.296953 4.883742 6.482457 8.864026 2.551788 16 C 5.512575 4.289727 4.634816 12.902575 2.575382 17 C 5.488477 3.707322 4.706417 12.196287 2.545599 18 C 1.375811 5.972985 7.738616 6.862019 4.427773 19 C 6.842747 5.211848 5.178328 14.200105 3.864623 20 C 6.823630 4.730792 5.240689 13.550680 3.840645 21 C 6.036041 2.196824 1.321908 12.239158 3.590385 22 C 2.313000 6.458715 7.928447 7.772941 4.804340 23 C 7.386168 5.372002 5.440617 14.472750 4.330026 24 C 2.450739 6.681768 8.582053 5.392648 5.533328 25 C 6.385349 1.323068 1.352047 11.694389 4.115737 26 C 3.739550 7.862277 9.654440 4.830678 6.822992 27 C 2.824420 6.477686 8.557678 4.833366 5.586900 28 C 4.872928 8.715694 10.576066 3.508789 7.918810 29 C 4.208939 7.485311 9.581546 3.511291 6.877980 30 C 5.066115 8.551818 10.547373 2.591305 7.948093 31 C 6.461059 9.681099 11.682523 1.162248 9.264809 32 H 3.327529 4.963803 6.079078 10.931092 2.143289 33 H 2.940022 2.725275 4.166192 9.409543 2.157531 34 H 4.034915 3.299853 3.917332 11.068432 2.192960 35 H 2.782162 5.277332 7.149386 9.292592 2.821641 36 H 4.055083 5.497622 6.954255 11.043937 2.762717 37 H 3.255072 6.380693 7.965410 10.132177 3.498323 38 H 3.769581 1.929052 4.057152 9.677376 1.932008 39 H 5.258212 3.564518 4.956444 11.492170 2.703828 40 H 7.575513 6.043434 5.725252 15.040081 4.727885 41 H 7.566505 5.313056 5.835550 13.962481 4.710960 42 H 6.385492 3.225927 2.150441 12.848258 3.997240 43 H 3.356522 7.315586 8.669436 7.745190 5.823519 44 H 7.091468 2.102305 2.148093 11.855943 4.950861 45 H 4.102939 8.278272 9.914084 5.632488 7.118241 46 H 2.440838 5.731303 7.891478 5.654987 4.800024 47 H 5.840503 9.667107 11.452870 3.488471 8.900251 48 H 4.838905 7.619878 9.775652 3.493137 7.203169 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483821 17 C 3.561997 3.640715 1.396149 3.620058 4.910190 18 C 3.670693 4.427395 5.898382 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852060 5.820564 20 C 4.736074 4.805314 2.440510 4.677369 6.162069 21 C 4.891706 2.531991 3.599009 6.106020 5.423360 22 C 3.911302 4.563766 6.183126 4.754474 2.436720 23 C 5.067114 5.086684 2.796763 5.183725 6.521458 24 C 4.933953 5.543733 7.031991 5.322569 3.580382 25 C 5.633455 3.472783 4.210958 6.556564 6.140364 26 C 6.164376 6.685239 8.328172 6.595625 4.727016 27 C 5.209637 5.785331 7.039572 5.365066 4.114400 28 C 7.353956 7.809100 9.428926 7.668579 5.973146 29 C 6.571073 7.051302 8.307915 6.635118 5.499453 30 C 7.534306 7.974316 9.425672 7.691148 6.301630 31 C 8.908447 9.295326 10.723854 8.996576 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573186 34 H 2.759436 1.090117 2.832215 4.230136 3.107015 35 H 2.161937 4.171014 3.544635 1.090888 2.736748 36 H 2.170837 4.236392 2.700595 1.093050 3.439774 37 H 2.163770 4.699067 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735701 3.771426 3.741289 39 H 3.746716 3.873320 2.128294 3.621144 4.934122 40 H 5.150161 5.083099 3.426089 5.633033 6.461769 41 H 5.619025 5.714858 3.426162 5.380453 7.020261 42 H 5.078954 2.872486 3.903523 6.380776 5.604758 43 H 4.946233 5.441171 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010269 7.272324 6.979274 45 H 6.352384 6.867386 8.598832 6.902586 4.858212 46 H 4.552322 5.179576 6.189212 4.603471 3.702331 47 H 8.295289 8.715208 10.415135 8.644095 6.871675 48 H 7.033792 7.480599 8.555436 6.964843 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631918 6.808525 0.000000 19 C 1.384410 2.782277 7.990668 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720242 4.288965 6.806535 4.478999 4.968658 22 C 6.648104 7.285495 1.372740 7.999746 8.550144 23 C 2.367919 2.385909 8.639037 1.386728 1.385781 24 C 7.903828 7.786318 1.469629 9.254911 9.154906 25 C 4.861529 4.328656 7.237725 5.529117 5.053346 26 C 9.117612 9.145220 2.510049 10.482700 10.510234 27 C 8.097907 7.561342 2.478922 9.399747 8.933403 28 C 10.310561 10.136681 3.778513 11.668269 11.514815 29 C 9.417318 8.728031 3.758380 10.701995 10.089641 30 C 10.450977 9.955823 4.270742 11.773983 11.330046 31 C 11.795432 11.172361 5.699778 13.103930 12.536801 32 H 2.737322 3.840780 4.307101 3.963152 4.805916 33 H 4.134277 4.488499 3.602824 5.466095 5.744433 34 H 2.891718 4.130446 4.755210 4.170789 5.125244 35 H 4.566258 3.837893 4.079915 5.586705 4.992783 36 H 3.377556 2.988437 5.339513 4.157685 3.834877 37 H 4.549280 4.619440 4.296268 5.509139 5.565861 38 H 4.019693 2.911170 4.912672 5.076488 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642454 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644301 4.777244 7.078265 4.330043 5.335750 43 H 7.566078 8.324841 2.218450 8.906864 9.576067 44 H 5.749563 4.879507 7.945235 6.311838 5.509618 45 H 9.243665 9.539404 2.743478 10.610958 10.878283 46 H 7.330818 6.597809 2.663345 8.588025 7.958779 47 H 11.244269 11.168495 4.655468 12.610658 12.545281 48 H 9.755245 8.808431 4.626447 10.985227 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859664 0.000000 23 C 5.029982 8.838846 0.000000 24 C 7.794494 2.538645 9.791052 0.000000 25 C 2.086570 7.652995 5.590031 7.924443 0.000000 26 C 8.852582 3.030026 11.093487 1.402127 9.055805 27 C 7.935989 3.772587 9.744814 1.401826 7.709391 28 C 9.883935 4.412453 12.195318 2.423649 9.872854 29 C 9.069266 4.954925 10.977507 2.423791 8.649398 30 C 9.987075 5.218167 12.148550 2.801345 9.692432 31 C 11.210856 6.623672 13.417952 4.230402 10.765248 32 H 4.929368 4.213960 4.829995 5.685375 6.023665 33 H 3.208288 3.810970 6.127738 4.619723 3.868348 34 H 2.646651 4.575538 5.115130 6.014839 4.133100 35 H 6.382250 4.856898 5.738636 4.878548 6.504968 36 H 6.127448 5.779511 4.325418 6.384910 6.556330 37 H 6.989412 4.637622 5.936483 5.353113 7.577074 38 H 3.679611 5.651655 5.129468 5.596191 3.147045 39 H 4.684184 7.266568 3.374083 7.406550 4.284265 40 H 4.983952 8.500540 2.161516 9.970616 6.271252 41 H 5.760243 9.423690 2.143443 9.829098 5.527629 42 H 1.081255 6.924619 5.119692 8.182824 3.146343 43 H 7.595592 1.080581 9.809714 2.947931 8.457570 44 H 3.131922 8.474919 6.178985 8.491022 1.081304 45 H 9.020294 2.734645 11.339593 2.163448 9.450577 46 H 7.315569 4.032620 8.835651 2.144818 6.981910 47 H 10.746578 5.075064 13.187780 3.407519 10.795511 48 H 9.384168 5.896528 11.128783 3.407726 8.735280 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452960 1.429058 32 H 6.806536 6.133307 8.072624 7.511676 8.386586 33 H 5.709741 4.911524 6.804933 6.148310 6.998947 34 H 7.048149 6.464127 8.264006 7.770516 8.588476 35 H 6.211563 4.667547 7.149917 5.852191 7.001075 36 H 7.676298 6.349155 8.732424 7.586833 8.698713 37 H 6.506715 5.546930 7.603092 6.796134 7.734616 38 H 6.924803 5.236867 7.774012 6.310358 7.511376 39 H 8.794848 7.002199 9.678303 8.076354 9.363720 40 H 11.139573 10.224105 12.374190 11.553794 12.569791 41 H 11.209329 9.477714 12.141186 10.556068 11.849054 42 H 9.172693 8.486624 10.285227 9.676532 10.519720 43 H 2.924132 4.318466 4.259326 5.319253 5.300016 44 H 9.621272 8.125443 10.326202 8.943000 10.019254 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314845 3.267285 0.000000 34 H 9.949058 2.606441 1.780764 0.000000 35 H 8.242572 3.058884 4.237512 4.730084 0.000000 36 H 9.976741 2.501386 4.709213 4.529979 1.776824 37 H 9.043400 2.479272 4.850789 4.872645 1.774744 38 H 8.676839 4.031684 2.579981 3.457965 3.467098 39 H 10.511520 4.295906 4.523060 4.587538 3.519198 40 H 13.926508 4.492672 6.144100 4.649953 6.461719 41 H 12.992844 5.783566 6.598873 6.127107 5.550947 42 H 11.790262 4.886882 3.595784 2.547122 6.814297 43 H 6.634985 5.148145 4.651365 5.356388 5.914031 44 H 10.994425 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913866 7.067251 6.678369 46 H 4.599323 5.561076 4.423976 5.957786 3.807832 47 H 2.672070 8.952576 7.694200 9.104372 8.170295 48 H 2.674057 8.040052 6.640280 8.296601 6.069040 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972027 4.807056 0.000000 39 H 3.126646 4.676652 2.427349 0.000000 40 H 4.968839 6.162085 6.053187 4.949699 0.000000 41 H 4.497190 6.266456 4.782465 2.502807 4.297323 42 H 6.391032 7.161950 4.508364 5.347413 4.613606 43 H 6.816734 5.600447 6.645083 8.327417 9.339350 44 H 7.239611 8.323977 3.672050 4.670918 7.088270 45 H 7.989389 6.720075 7.451815 9.301082 11.178752 46 H 5.514459 4.932000 4.326717 5.982565 9.464898 47 H 9.719785 8.518048 8.804419 10.736531 13.278701 48 H 7.830873 7.208544 6.397935 8.050642 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216492 0.000000 43 H 10.468840 7.588580 0.000000 44 H 5.794842 4.163030 9.281446 0.000000 45 H 11.648710 9.217462 2.264309 10.098734 0.000000 46 H 8.457022 7.930448 4.785619 7.373303 4.294283 47 H 13.193135 11.100751 4.711442 11.255792 2.455789 48 H 10.499114 10.081479 6.340755 8.908969 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757867 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6984172191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000002 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3264 565. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2296 2161. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001397 -0.000000751 2 9 0.000000187 -0.000001199 -0.000000165 3 9 -0.000000058 0.000000360 -0.000000172 4 8 -0.000000047 0.000000664 0.000000371 5 7 -0.000000011 -0.000000228 0.000001276 6 7 -0.000000075 -0.000000177 -0.000000488 7 7 -0.000000393 -0.000000008 0.000001600 8 7 -0.000000438 -0.000000876 0.000002356 9 7 -0.000000249 0.000001332 0.000000120 10 6 -0.000000103 0.000000041 -0.000000064 11 6 0.000000200 -0.000000372 -0.000000865 12 6 0.000000080 -0.000000762 0.000000604 13 6 0.000000015 0.000000039 0.000000147 14 6 0.000000004 0.000000593 -0.000001197 15 6 0.000000159 -0.000000210 -0.000000972 16 6 0.000000229 -0.000000367 -0.000000542 17 6 -0.000000097 0.000000760 0.000000129 18 6 0.000000309 -0.000000374 -0.000000613 19 6 -0.000000150 -0.000000446 -0.000000373 20 6 0.000000010 0.000000884 0.000000023 21 6 -0.000000197 -0.000000810 0.000001633 22 6 0.000000110 -0.000001116 -0.000000874 23 6 -0.000000010 0.000000205 0.000000199 24 6 -0.000000012 -0.000000077 -0.000000516 25 6 0.000000249 0.000000068 0.000002251 26 6 -0.000000036 -0.000000359 -0.000000597 27 6 -0.000000048 0.000000572 -0.000000103 28 6 0.000000055 -0.000000008 -0.000000471 29 6 -0.000000218 0.000001048 -0.000000180 30 6 -0.000000141 0.000000647 -0.000000067 31 6 0.000000225 0.000001201 -0.000000224 32 1 0.000000162 -0.000000689 -0.000000915 33 1 0.000000020 -0.000000677 0.000000596 34 1 0.000000103 -0.000001095 0.000000384 35 1 0.000000003 0.000000874 -0.000001079 36 1 0.000000071 0.000000615 -0.000001315 37 1 0.000000187 0.000000257 -0.000001845 38 1 -0.000000192 0.000000643 0.000000753 39 1 -0.000000197 0.000001209 0.000000223 40 1 0.000000173 -0.000000864 -0.000000349 41 1 -0.000000164 0.000001388 0.000000181 42 1 0.000000037 -0.000001464 0.000001465 43 1 0.000000236 -0.000001612 -0.000000865 44 1 -0.000000390 0.000000499 0.000002663 45 1 0.000000215 -0.000000948 -0.000000755 46 1 -0.000000087 0.000000936 -0.000000199 47 1 0.000000113 -0.000000295 -0.000000488 48 1 -0.000000155 0.000001593 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000734 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 0.000000059 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= 1.41D-11 DEPred=-2.09D-11 R=-6.75D-01 Trust test=-6.75D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-6.75400961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42266 0.57734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84498 -0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 0.00000 0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 -0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 -0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 -0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 -0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 0.00000 2.63834 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 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-3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.674498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742531 -1.721242 2.571822 2 9 0 -3.563306 -1.081513 1.750255 3 9 0 -7.003144 -1.086615 -1.416466 4 8 0 -0.861108 0.263020 -1.266415 5 7 0 -2.108797 2.032588 0.713276 6 7 0 1.543382 -1.030780 0.240098 7 7 0 -1.804682 2.730439 -0.400520 8 7 0 -3.487980 3.731861 0.714510 9 7 0 8.626448 0.976593 -1.667288 10 6 0 -1.548772 -0.219157 -0.143081 11 6 0 -0.888388 -1.573938 0.260458 12 6 0 -1.411880 0.799742 1.011148 13 6 0 -3.027571 -0.455753 -0.472383 14 6 0 -0.801918 -2.522858 -0.936001 15 6 0 0.473209 -1.397040 0.874662 16 6 0 -3.961895 -0.872443 0.475504 17 6 0 -3.506022 -0.265225 -1.770079 18 6 0 2.642918 -0.977240 1.065331 19 6 0 -5.298926 -1.091093 0.190662 20 6 0 -4.839355 -0.472335 -2.107392 21 6 0 -3.115116 2.640398 1.360359 22 6 0 2.394474 -1.319057 2.371414 23 6 0 -5.715840 -0.882089 -1.115291 24 6 0 3.936047 -0.568144 0.499410 25 6 0 -2.661455 3.737622 -0.355469 26 6 0 5.118844 -0.609042 1.251260 27 6 0 3.995111 -0.122730 -0.828458 28 6 0 6.325095 -0.212464 0.699463 29 6 0 5.196991 0.275471 -1.390854 30 6 0 6.371540 0.234040 -0.628605 31 6 0 7.614828 0.643472 -1.202022 32 1 0 -1.536540 -2.017188 1.023376 33 1 0 -0.351223 1.024854 1.150462 34 1 0 -1.821705 0.405572 1.941218 35 1 0 -0.139622 -2.106757 -1.696434 36 1 0 -1.790436 -2.680085 -1.375171 37 1 0 -0.406715 -3.491402 -0.618875 38 1 0 -1.041925 1.220497 -1.327630 39 1 0 -2.795737 0.047135 -2.527375 40 1 0 -5.987951 -1.412744 0.962331 41 1 0 -5.199573 -0.321579 -3.118699 42 1 0 -3.531541 2.262170 2.283748 43 1 0 3.077078 -1.351385 3.208470 44 1 0 -2.680769 4.500107 -1.121930 45 1 0 5.103974 -0.961155 2.277611 46 1 0 3.079664 -0.093596 -1.408902 47 1 0 7.235628 -0.248671 1.288009 48 1 0 5.233726 0.620553 -2.418744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429950 0.000000 3 F 8.735255 4.675535 0.000000 4 O 4.608798 4.267310 6.290360 0.000000 5 N 5.067101 3.590062 6.182221 2.933815 0.000000 6 N 2.560281 5.325543 8.705770 3.118505 4.790254 7 N 5.927949 4.716944 6.528863 2.779975 1.349082 8 N 7.147249 4.924125 6.333652 4.780939 2.188533 9 N 9.349039 12.825970 15.767178 9.522795 11.046615 10 C 3.857076 2.895984 5.667818 1.402589 2.473323 11 C 2.832667 3.101156 6.359230 2.388828 3.834250 12 C 3.665045 2.951954 6.380743 2.403895 1.447180 13 C 5.008225 2.370380 4.134545 2.416750 2.905472 14 C 3.915704 4.113236 6.383482 2.806028 5.017981 15 C 1.748712 4.142424 7.825694 3.020002 4.295945 16 C 5.219831 1.351878 3.588121 3.733421 3.453941 17 C 6.246783 3.614188 3.609651 2.743773 3.660496 18 C 2.536637 6.244775 9.960813 4.387880 5.635761 19 C 6.524278 2.333409 2.342486 4.863221 4.495267 20 C 7.390011 4.108629 2.353020 4.132122 4.656903 21 C 5.947520 3.769020 6.059551 4.199097 1.341949 22 C 1.711967 5.994781 10.134953 5.131820 5.853408 23 C 7.483952 3.589502 1.337793 4.990244 4.984953 24 C 3.977823 7.620266 11.117792 5.178965 6.584048 25 C 7.067911 5.335866 6.576416 4.017951 2.086813 26 C 4.704571 8.709302 12.421249 6.546679 7.714041 27 C 4.969550 8.043550 11.056059 4.891163 6.654325 28 C 6.078417 9.981977 13.523433 7.465405 8.727599 29 C 6.287439 9.404827 12.275961 6.059390 7.803163 30 C 6.763993 10.300039 13.462801 7.260774 8.772202 31 C 8.189153 11.689404 14.721558 8.484715 10.007342 32 H 2.771179 2.347684 6.058263 3.301317 4.101746 33 H 3.279879 3.887674 7.436092 2.584892 2.072613 34 H 3.390620 2.298056 6.352006 3.351413 2.058505 35 H 4.375481 4.965119 6.944567 2.514220 5.178661 36 H 4.786863 3.932784 5.450979 3.088259 5.164518 37 H 3.825543 4.624328 7.066260 3.836856 5.931793 38 H 5.200369 4.596736 6.392714 0.976322 2.441927 39 H 6.453551 4.490114 4.496863 2.319357 3.862088 40 H 6.927122 2.570883 2.606848 5.836095 5.194244 41 H 8.345639 5.192454 2.595332 4.753418 5.457017 42 H 5.849637 3.386125 6.079308 4.871495 2.131499 43 H 2.447902 6.803964 11.093737 6.175776 6.676119 44 H 8.004248 6.338990 7.069735 4.613562 3.127904 45 H 4.436945 8.684142 12.658762 7.045632 7.964528 46 H 4.894650 7.421948 10.131592 3.959440 5.995367 47 H 6.780631 10.840862 14.517540 8.505531 9.636013 48 H 7.110597 9.882578 12.395966 6.213108 8.106543 6 7 8 9 10 6 N 0.000000 7 N 5.076090 0.000000 8 N 6.944236 2.253803 0.000000 9 N 7.605097 10.653129 12.650053 0.000000 10 C 3.219779 2.971847 4.484030 10.357999 0.000000 11 C 2.491774 4.450185 5.925837 10.037605 1.560251 12 C 3.560744 2.423776 3.604928 10.391022 1.545683 13 C 4.661748 3.413566 4.376848 11.802355 1.533383 14 C 3.018267 5.374886 7.004329 10.083404 2.548245 15 C 1.296953 4.883744 6.482460 8.864026 2.551787 16 C 5.512582 4.289725 4.634796 12.902592 2.575382 17 C 5.488476 3.707324 4.706400 12.196291 2.545599 18 C 1.375811 5.973002 7.738645 6.862019 4.427778 19 C 6.842752 5.211846 5.178304 14.200118 3.864622 20 C 6.823628 4.730794 5.240668 13.550680 3.840644 21 C 6.036069 2.196824 1.321908 12.239250 3.590378 22 C 2.313000 6.458710 7.928453 7.772943 4.804337 23 C 7.386169 5.372002 5.440594 14.472755 4.330026 24 C 2.450739 6.681804 8.582103 5.392648 5.533338 25 C 6.385375 1.323068 1.352047 11.694482 4.115734 26 C 3.739551 7.862298 9.654479 4.830679 6.822998 27 C 2.824419 6.477755 8.557761 4.833367 5.586921 28 C 4.872929 8.715728 10.576122 3.508789 7.918820 29 C 4.208938 7.485389 9.581644 3.511291 6.878002 30 C 5.066115 8.551879 10.547456 2.591305 7.948111 31 C 6.461059 9.681167 11.682619 1.162248 9.264829 32 H 3.327528 4.963803 6.079069 10.931090 2.143289 33 H 2.940054 2.725272 4.166196 9.409603 2.157531 34 H 4.034937 3.299853 3.917332 11.068481 2.192961 35 H 2.782155 5.277337 7.149378 9.292571 2.821639 36 H 4.055076 5.497628 6.954241 11.043917 2.762719 37 H 3.255053 6.380697 7.965402 10.132136 3.498323 38 H 3.769593 1.929056 4.057150 9.677412 1.932008 39 H 5.258209 3.564522 4.956432 11.492170 2.703829 40 H 7.575519 6.043431 5.725227 15.040096 4.727884 41 H 7.566500 5.313059 5.835530 13.962475 4.710960 42 H 6.385520 3.225927 2.150441 12.848350 3.997230 43 H 3.356522 7.315577 8.669441 7.745193 5.823515 44 H 7.091494 2.102306 2.148093 11.856042 4.950860 45 H 4.102941 8.278271 9.914099 5.632488 7.118240 46 H 2.440836 5.731391 7.891575 5.654987 4.800052 47 H 5.840504 9.667132 11.452918 3.488472 8.900258 48 H 4.838903 7.619977 9.775770 3.493138 7.203197 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899117 3.072686 0.000000 15 C 1.504156 2.897937 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834276 4.483824 17 C 3.561996 3.640715 1.396149 3.620051 4.910188 18 C 3.670694 4.427414 5.898386 4.273308 2.218158 19 C 4.437438 4.399725 2.449967 4.852051 5.820567 20 C 4.736072 4.805315 2.440510 4.677360 6.162066 21 C 4.891700 2.531991 3.598994 6.106011 5.423365 22 C 3.911302 4.563766 6.183125 4.754477 2.436720 23 C 5.067113 5.086685 2.796763 5.183715 6.521458 24 C 4.933953 5.543764 7.031998 5.322558 3.580381 25 C 5.633454 3.472783 4.210950 6.556562 6.140366 26 C 6.164377 6.685258 8.328176 6.595621 4.727017 27 C 5.209635 5.785383 7.039585 5.365041 4.114399 28 C 7.353956 7.809128 9.428932 7.668570 5.973146 29 C 6.571071 7.051358 8.307930 6.635092 5.499452 30 C 7.534305 7.974361 9.425683 7.691129 6.301630 31 C 8.908447 9.295375 10.723867 8.996556 7.712264 32 H 1.094813 2.819713 2.626509 2.152796 2.108504 33 H 2.798995 1.093196 3.462464 4.140376 2.573193 34 H 2.759437 1.090117 2.832218 4.230136 3.107021 35 H 2.161937 4.171016 3.544625 1.090888 2.736750 36 H 2.170837 4.236392 2.700590 1.093050 3.439774 37 H 2.163770 4.699069 4.013167 1.093083 2.718690 38 H 3.217835 2.404950 2.735699 3.771430 3.741286 39 H 3.746715 3.873322 2.128294 3.621140 4.934117 40 H 5.150160 5.083099 3.426089 5.633024 6.461773 41 H 5.619023 5.714859 3.426162 5.380443 7.020257 42 H 5.078946 2.872485 3.903504 6.380762 5.604762 43 H 4.946233 5.441168 7.184537 5.796171 3.496981 44 H 6.482103 4.455649 5.010263 7.272324 6.979277 45 H 6.352386 6.867390 8.598832 6.902592 4.858214 46 H 4.552319 5.179640 6.189228 4.603437 3.702330 47 H 8.295290 8.715230 10.415139 8.644090 6.871675 48 H 7.033789 7.480665 8.555454 6.964809 6.130231 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631926 6.808523 0.000000 19 C 1.384411 2.782277 7.990675 0.000000 20 C 2.757058 1.390845 8.142820 2.423865 0.000000 21 C 3.720222 4.288951 6.806564 4.478978 4.968642 22 C 6.648110 7.285491 1.372740 7.999752 8.550141 23 C 2.367919 2.385909 8.639040 1.386727 1.385781 24 C 7.903839 7.786317 1.469629 9.254919 9.154904 25 C 4.861518 4.328649 7.237747 5.529105 5.053337 26 C 9.117620 9.145218 2.510049 10.482708 10.510231 27 C 8.097922 7.561346 2.478921 9.399758 8.933403 28 C 10.310572 10.136680 3.778513 11.668278 11.514812 29 C 9.417335 8.728035 3.758380 10.702007 10.089642 30 C 10.450992 9.955825 4.270742 11.773994 11.330045 31 C 11.795448 11.172364 5.699779 13.103942 12.536801 32 H 2.737326 3.840784 4.307101 3.963156 4.805920 33 H 4.134278 4.488498 3.602848 5.466096 5.744433 34 H 2.891722 4.130450 4.755229 4.170793 5.125248 35 H 4.566248 3.837879 4.079913 5.586692 4.992766 36 H 3.377544 2.988433 5.339509 4.157671 3.834868 37 H 4.549277 4.619436 4.296257 5.509134 5.565855 38 H 4.019691 2.911169 4.912676 5.076487 4.230151 39 H 3.350049 1.084237 6.598171 3.866425 2.150025 40 H 2.152632 3.865596 8.642463 1.083369 3.409815 41 H 3.841040 2.165656 8.912950 3.399102 1.084079 42 H 3.644276 4.777226 7.078295 4.330016 5.335729 43 H 7.566085 8.324836 2.218450 8.906871 9.576065 44 H 5.749554 4.879502 7.945256 6.311828 5.509610 45 H 9.243671 9.539400 2.743479 10.610964 10.878280 46 H 7.330836 6.597816 2.663345 8.588037 7.958781 47 H 11.244278 11.168493 4.655468 12.610666 12.545278 48 H 9.755264 8.808438 4.626447 10.985240 10.136977 21 22 23 24 25 21 C 0.000000 22 C 6.859671 0.000000 23 C 5.029962 8.838848 0.000000 24 C 7.794542 2.538645 9.791054 0.000000 25 C 2.086570 7.652994 5.590020 7.924486 0.000000 26 C 8.852619 3.030026 11.093488 1.402127 9.055834 27 C 7.936065 3.772588 9.744818 1.401826 7.709469 28 C 9.883986 4.412454 12.195320 2.423649 9.872899 29 C 9.069353 4.954926 10.977511 2.423791 8.649490 30 C 9.987150 5.218168 12.148553 2.801346 9.692507 31 C 11.210941 6.623674 13.417956 4.230403 10.765334 32 H 4.929358 4.213960 4.829999 5.685374 6.023661 33 H 3.208293 3.810970 6.127738 4.619762 3.868348 34 H 2.646651 4.575540 5.115135 6.014868 4.133100 35 H 6.382244 4.856903 5.738619 4.878539 6.504967 36 H 6.127434 5.779513 4.325405 6.384901 6.556327 37 H 6.989405 4.637626 5.936476 5.353091 7.577072 38 H 3.679610 5.651645 5.129467 5.596206 3.147045 39 H 4.684174 7.266561 3.374083 7.406546 4.284262 40 H 4.983931 8.500549 2.161516 9.970626 6.271239 41 H 5.760229 9.423685 2.143443 9.829093 5.527621 42 H 1.081255 6.924631 5.119667 8.182873 3.146343 43 H 7.595598 1.080581 9.809717 2.947932 8.457566 44 H 3.131922 8.474917 6.178975 8.491065 1.081304 45 H 9.020309 2.734645 11.339595 2.163448 9.450582 46 H 7.315657 4.032621 8.835656 2.144818 6.982006 47 H 10.746621 5.075064 13.187782 3.407519 10.795546 48 H 9.384272 5.896529 11.128788 3.407726 8.735395 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787726 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717166 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133304 8.072623 7.511673 8.386584 33 H 5.709764 4.911588 6.804967 6.148377 6.999000 34 H 7.048169 6.464175 8.264034 7.770567 8.588519 35 H 6.211563 4.667522 7.149911 5.852164 7.001058 36 H 7.676295 6.349135 8.732416 7.586810 8.698697 37 H 6.506704 5.546886 7.603072 6.796087 7.734581 38 H 6.924807 5.236904 7.774025 6.310399 7.511404 39 H 8.794842 7.002200 9.678298 8.076356 9.363719 40 H 11.139582 10.224118 12.374201 11.553807 12.569804 41 H 11.209322 9.477709 12.141179 10.556062 11.849047 42 H 9.172734 8.486700 10.285282 9.676618 10.519796 43 H 2.924132 4.318468 4.259327 5.319255 5.300018 44 H 9.621300 8.125524 10.326248 8.943096 10.019331 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871970 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786676 0.000000 33 H 8.314902 3.267284 0.000000 34 H 9.949105 2.606437 1.780764 0.000000 35 H 8.242553 3.058884 4.237520 4.730086 0.000000 36 H 9.976722 2.501384 4.709217 4.529977 1.776824 37 H 9.043361 2.479274 4.850793 4.872645 1.774743 38 H 8.676872 4.031684 2.579978 3.457965 3.467100 39 H 10.511520 4.295909 4.523059 4.587541 3.519185 40 H 13.926522 4.492676 6.144100 4.649956 6.461706 41 H 12.992838 5.783570 6.598872 6.127112 5.550928 42 H 11.790348 4.886867 3.595790 2.547121 6.814286 43 H 6.634988 5.148145 4.651361 5.356388 5.914037 44 H 10.994515 6.956057 4.761086 5.185180 7.101981 45 H 4.581163 6.839937 5.913871 7.067257 6.678378 46 H 4.599323 5.561072 4.424055 5.957843 3.807794 47 H 2.672071 8.952576 7.694225 9.104394 8.170294 48 H 2.674057 8.040048 6.640358 8.296661 6.069005 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972035 4.807059 0.000000 39 H 3.126649 4.676649 2.427349 0.000000 40 H 4.968823 6.162080 6.053185 4.949699 0.000000 41 H 4.497183 6.266449 4.782464 2.502806 4.297323 42 H 6.391011 7.161938 4.508361 5.347400 4.613576 43 H 6.816737 5.600452 6.645071 8.327409 9.339360 44 H 7.239612 8.323978 3.672052 4.670916 7.088258 45 H 7.989394 6.720080 7.451808 9.301074 11.178760 46 H 5.514430 4.931944 4.326770 5.982569 9.464911 47 H 9.719781 8.518035 8.804426 10.736524 13.278711 48 H 7.830843 7.208486 6.397989 8.050646 11.895041 41 42 43 44 45 41 H 0.000000 42 H 6.216472 0.000000 43 H 10.468836 7.588592 0.000000 44 H 5.794835 4.163030 9.281440 0.000000 45 H 11.648704 9.217482 2.264307 10.098737 0.000000 46 H 8.457018 7.930532 4.785621 7.373402 4.294283 47 H 13.193128 11.100800 4.711443 11.255827 2.455788 48 H 10.499109 10.081580 6.340758 8.909092 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757875 0.0627444 0.0597817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6978108201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3150 596. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000001321 -0.000000965 2 9 0.000000144 -0.000001149 -0.000000407 3 9 -0.000000042 0.000000359 -0.000000125 4 8 -0.000000085 0.000000630 0.000000239 5 7 -0.000000018 -0.000000609 0.000001289 6 7 0.000000072 0.000000011 -0.000000638 7 7 -0.000000192 0.000000094 0.000001673 8 7 -0.000000096 -0.000000521 0.000002228 9 7 -0.000000150 0.000001412 0.000000072 10 6 -0.000000012 -0.000000020 0.000000021 11 6 0.000000093 -0.000000184 -0.000000733 12 6 -0.000000023 -0.000000616 0.000000566 13 6 -0.000000034 0.000000067 -0.000000002 14 6 0.000000085 0.000000434 -0.000001270 15 6 0.000000071 -0.000000543 -0.000000693 16 6 0.000000082 -0.000000510 -0.000000102 17 6 -0.000000087 0.000000748 0.000000118 18 6 0.000000120 -0.000000465 -0.000000551 19 6 0.000000137 -0.000000407 -0.000000181 20 6 -0.000000106 0.000000863 0.000000066 21 6 -0.000000069 -0.000000922 0.000001629 22 6 0.000000220 -0.000001182 -0.000000810 23 6 -0.000000035 0.000000278 -0.000000129 24 6 0.000000063 -0.000000054 -0.000000472 25 6 -0.000000371 0.000000072 0.000002264 26 6 0.000000148 -0.000000403 -0.000000567 27 6 -0.000000037 0.000000691 -0.000000290 28 6 0.000000047 -0.000000033 -0.000000434 29 6 -0.000000083 0.000001055 -0.000000107 30 6 -0.000000052 0.000000703 -0.000000195 31 6 -0.000000140 0.000001056 -0.000000039 32 1 0.000000173 -0.000000636 -0.000000965 33 1 0.000000019 -0.000000653 0.000000631 34 1 0.000000089 -0.000001174 0.000000378 35 1 0.000000027 0.000000913 -0.000001097 36 1 0.000000067 0.000000639 -0.000001296 37 1 0.000000157 0.000000309 -0.000001816 38 1 -0.000000157 0.000000651 0.000000778 39 1 -0.000000149 0.000001204 0.000000236 40 1 0.000000120 -0.000000872 -0.000000364 41 1 -0.000000173 0.000001387 0.000000180 42 1 0.000000001 -0.000001458 0.000001506 43 1 0.000000248 -0.000001572 -0.000000884 44 1 -0.000000316 0.000000426 0.000002666 45 1 0.000000182 -0.000000956 -0.000000784 46 1 -0.000000099 0.000000938 -0.000000186 47 1 0.000000078 -0.000000297 -0.000000518 48 1 -0.000000187 0.000001615 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000021 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= 9.55D-12 DEPred=-2.67D-11 R=-3.57D-01 Trust test=-3.57D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-9.27484212D-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= 1.67814106D-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 3.30459 -0.00000 0.00000 -0.00000 -0.00000 3.30459 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.52806 0.00000 0.00000 -0.00000 -0.00000 2.52806 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84498 -0.00000 0.00000 0.00000 0.00000 1.84498 R7 2.54940 -0.00000 0.00000 0.00000 0.00000 2.54940 R8 2.73477 -0.00000 0.00000 -0.00000 -0.00000 2.73477 R9 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R10 2.45089 0.00000 0.00000 0.00000 0.00000 2.45089 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.50024 0.00000 0.00000 0.00000 0.00000 2.50024 R13 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R14 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R15 2.19633 0.00000 0.00000 0.00000 0.00000 2.19633 R16 2.94845 -0.00000 0.00000 -0.00000 -0.00000 2.94845 R17 2.92092 -0.00000 0.00000 -0.00000 -0.00000 2.92092 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R20 2.84244 0.00000 0.00000 0.00000 0.00000 2.84244 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R23 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61616 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R32 2.59410 -0.00000 0.00000 0.00000 0.00000 2.59410 R33 2.77720 0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R36 2.61875 0.00000 0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R42 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 -0.00000 2.70053 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A3 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A4 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A5 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539 A6 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 A7 1.79229 0.00000 0.00000 0.00000 0.00000 1.79229 A8 1.79029 -0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A17 1.85584 0.00000 0.00000 0.00000 0.00000 1.85584 A18 1.91900 0.00000 0.00000 -0.00000 -0.00000 1.91900 A19 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A20 1.87442 -0.00000 0.00000 -0.00000 -0.00000 1.87441 A21 1.94465 -0.00000 0.00000 0.00000 0.00000 1.94465 A22 1.89446 -0.00000 0.00000 0.00000 0.00000 1.89446 A23 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A26 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A27 2.14864 -0.00000 0.00000 -0.00000 -0.00000 2.14864 A28 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A29 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 A30 1.92087 0.00000 0.00000 -0.00000 -0.00000 1.92087 A31 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A32 1.92113 -0.00000 0.00000 -0.00000 -0.00000 1.92113 A33 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A38 2.18997 0.00000 0.00000 0.00000 0.00000 2.18997 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 2.13368 -0.00000 0.00000 0.00000 0.00000 2.13368 A43 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A44 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A45 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A46 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 A47 2.20799 -0.00000 0.00000 -0.00000 -0.00000 2.20799 A48 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 A49 2.11131 0.00000 0.00000 0.00000 0.00000 2.11131 A50 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A55 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A56 2.21109 -0.00000 0.00000 -0.00000 -0.00000 2.21109 A57 1.92252 -0.00000 0.00000 -0.00000 -0.00000 1.92252 A58 2.10813 0.00000 0.00000 0.00000 0.00000 2.10813 A59 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08592 0.00000 0.00000 0.00000 0.00000 2.08593 A62 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 A63 2.12663 -0.00000 0.00000 -0.00000 -0.00000 2.12663 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.07334 -0.00000 0.00000 0.00000 0.00000 2.07334 A66 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A67 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A71 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A72 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A73 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A74 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A75 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A76 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A77 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A78 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A79 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A80 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A81 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A82 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A83 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A84 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 3.12605 -0.00000 0.00000 0.00000 0.00000 3.12605 D3 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D4 3.13259 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D5 -2.79617 -0.00000 0.00000 0.00000 0.00000 -2.79617 D6 -0.71618 -0.00000 0.00000 0.00000 0.00000 -0.71618 D7 1.40695 0.00000 0.00000 0.00000 0.00000 1.40695 D8 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D9 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D10 -0.99422 0.00000 0.00000 0.00001 0.00001 -0.99421 D11 1.08934 0.00000 0.00000 0.00001 0.00001 1.08934 D12 -3.13123 0.00000 0.00000 0.00001 0.00001 -3.13122 D13 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 D14 -2.10352 0.00000 0.00000 0.00001 0.00001 -2.10351 D15 -0.04090 0.00000 0.00000 0.00001 0.00001 -0.04089 D16 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00701 D17 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -3.10159 -0.00000 0.00000 -0.00001 -0.00001 -3.10160 D19 0.04681 0.00000 0.00000 -0.00001 -0.00001 0.04681 D20 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.12479 0.00000 0.00000 -0.00000 -0.00000 -3.12479 D22 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D23 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13385 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00416 D25 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D26 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D30 -0.90733 0.00000 0.00000 0.00001 0.00001 -0.90733 D31 1.25610 0.00000 0.00000 0.00001 0.00001 1.25611 D32 -2.97754 0.00000 0.00000 0.00001 0.00001 -2.97754 D33 -2.97794 0.00000 0.00000 0.00001 0.00001 -2.97794 D34 -0.81451 0.00000 0.00000 0.00001 0.00001 -0.81450 D35 1.23503 0.00000 0.00000 0.00001 0.00001 1.23504 D36 1.18914 0.00000 0.00000 0.00001 0.00001 1.18914 D37 -2.93061 0.00000 0.00000 0.00001 0.00001 -2.93061 D38 -0.88107 0.00000 0.00000 0.00001 0.00001 -0.88107 D39 1.17210 -0.00000 0.00000 -0.00000 -0.00000 1.17209 D40 -0.91222 0.00000 0.00000 -0.00000 -0.00000 -0.91222 D41 -3.01295 0.00000 0.00000 -0.00000 -0.00000 -3.01296 D42 -3.05994 -0.00000 0.00000 -0.00000 -0.00000 -3.05994 D43 1.13893 -0.00000 0.00000 -0.00000 -0.00000 1.13893 D44 -0.96180 -0.00000 0.00000 -0.00000 -0.00000 -0.96180 D45 -0.95516 -0.00000 0.00000 -0.00000 -0.00000 -0.95516 D46 -3.03947 0.00000 0.00000 -0.00000 -0.00000 -3.03948 D47 1.14298 0.00000 0.00000 -0.00000 -0.00000 1.14297 D48 -3.08549 0.00000 0.00000 -0.00000 -0.00000 -3.08549 D49 0.06267 0.00000 0.00000 -0.00000 -0.00000 0.06267 D50 1.13784 0.00000 0.00000 -0.00000 -0.00000 1.13784 D51 -1.99719 0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.97456 -0.00000 0.00000 0.00000 0.00000 -0.97456 D53 2.17360 -0.00000 0.00000 -0.00000 -0.00000 2.17360 D54 1.12464 -0.00000 0.00000 0.00000 0.00000 1.12465 D55 -0.97655 -0.00000 0.00000 0.00000 0.00000 -0.97655 D56 -3.06771 -0.00000 0.00000 0.00000 0.00000 -3.06771 D57 -1.06628 -0.00000 0.00000 0.00000 0.00000 -1.06628 D58 3.11571 -0.00000 0.00000 0.00000 0.00000 3.11571 D59 1.02455 -0.00000 0.00000 0.00000 0.00000 1.02455 D60 -3.11777 0.00000 0.00000 0.00000 0.00000 -3.11776 D61 1.06422 0.00000 0.00000 0.00000 0.00000 1.06423 D62 -1.02694 0.00000 0.00000 0.00000 0.00000 -1.02693 D63 1.93051 0.00000 0.00000 0.00002 0.00002 1.93053 D64 -1.23582 0.00000 0.00000 0.00002 0.00002 -1.23580 D65 -2.17803 0.00000 0.00000 0.00002 0.00002 -2.17801 D66 0.93883 0.00000 0.00000 0.00002 0.00002 0.93885 D67 -0.10803 0.00000 0.00000 0.00002 0.00002 -0.10802 D68 3.00882 0.00000 0.00000 0.00002 0.00002 3.00884 D69 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13635 -0.00000 0.00000 -0.00000 -0.00000 3.13635 D72 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D74 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 D77 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D78 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D79 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D80 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D81 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D84 -0.00861 -0.00000 0.00000 0.00000 0.00000 -0.00861 D85 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D86 -3.13456 0.00000 0.00000 0.00000 0.00000 -3.13456 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D89 -3.03797 0.00000 0.00000 0.00002 0.00002 -3.03796 D90 0.10439 0.00000 0.00000 0.00002 0.00002 0.10441 D91 0.10926 0.00000 0.00000 0.00002 0.00002 0.10928 D92 -3.03157 0.00000 0.00000 0.00002 0.00002 -3.03154 D93 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D99 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D100 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D101 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D102 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D103 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D104 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12839 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D107 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D108 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D109 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13097 0.00000 0.00000 -0.00000 -0.00000 3.13097 D112 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D113 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D115 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D120 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.204583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721283 2.571814 2 9 0 -3.563299 -1.081499 1.750264 3 9 0 -7.003158 -1.086598 -1.416433 4 8 0 -0.861111 0.262991 -1.266434 5 7 0 -2.108770 2.032586 0.713251 6 7 0 1.543375 -1.030789 0.240098 7 7 0 -1.804659 2.730422 -0.400554 8 7 0 -3.487927 3.731881 0.714487 9 7 0 8.626426 0.976665 -1.667259 10 6 0 -1.548771 -0.219171 -0.143091 11 6 0 -0.888394 -1.573954 0.260455 12 6 0 -1.411864 0.799735 1.011129 13 6 0 -3.027574 -0.455759 -0.472381 14 6 0 -0.801929 -2.522881 -0.935999 15 6 0 0.473204 -1.397060 0.874659 16 6 0 -3.961895 -0.872435 0.475515 17 6 0 -3.506032 -0.265238 -1.770076 18 6 0 2.642912 -0.977256 1.065331 19 6 0 -5.298929 -1.091077 0.190683 20 6 0 -4.839369 -0.472339 -2.107378 21 6 0 -3.115071 2.640418 1.360342 22 6 0 2.394470 -1.319091 2.371409 23 6 0 -5.715850 -0.882079 -1.115268 24 6 0 3.936038 -0.568145 0.499414 25 6 0 -2.661416 3.737619 -0.355503 26 6 0 5.118839 -0.609067 1.251257 27 6 0 3.995095 -0.122690 -0.828441 28 6 0 6.325086 -0.212471 0.699466 29 6 0 5.196971 0.275530 -1.390830 30 6 0 6.371524 0.234076 -0.628588 31 6 0 7.614808 0.643527 -1.201998 32 1 0 -1.536548 -2.017196 1.023375 33 1 0 -0.351204 1.024838 1.150437 34 1 0 -1.821688 0.405575 1.941203 35 1 0 -0.139628 -2.106788 -1.696433 36 1 0 -1.790447 -2.680102 -1.375171 37 1 0 -0.406734 -3.491426 -0.618867 38 1 0 -1.041920 1.220469 -1.327655 39 1 0 -2.795750 0.047112 -2.527378 40 1 0 -5.987951 -1.412717 0.962359 41 1 0 -5.199592 -0.321588 -3.118684 42 1 0 -3.531490 2.262206 2.283740 43 1 0 3.077075 -1.351425 3.208464 44 1 0 -2.680728 4.500097 -1.121971 45 1 0 5.103974 -0.961214 2.277596 46 1 0 3.079645 -0.093537 -1.408879 47 1 0 7.235623 -0.248697 1.288006 48 1 0 5.233702 0.620644 -2.418709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608813 4.267310 6.290360 0.000000 5 N 5.067119 3.590066 6.182224 2.933815 0.000000 6 N 2.560281 5.325531 8.705770 3.118502 4.790230 7 N 5.927969 4.716946 6.528863 2.779972 1.349082 8 N 7.147266 4.924139 6.333673 4.780942 2.188533 9 N 9.349038 12.825946 15.767177 9.522781 11.046549 10 C 3.857085 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359230 2.388828 3.834250 12 C 3.665062 2.951954 6.380743 2.403896 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905475 14 C 3.915694 4.113241 6.383492 2.806024 5.017981 15 C 1.748711 4.142416 7.825693 3.020008 4.295942 16 C 5.219829 1.351878 3.588121 3.733421 3.453945 17 C 6.246787 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244761 9.960812 4.387883 5.635743 19 C 6.524274 2.333408 2.342486 4.863220 4.495271 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947536 3.769034 6.059567 4.199101 1.341949 22 C 1.711967 5.994771 10.134950 5.131832 5.853409 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620250 11.117791 5.178962 6.584014 25 C 7.067930 5.335873 6.576425 4.017951 2.086814 26 C 4.704571 8.709288 12.421248 6.546683 7.714021 27 C 4.969549 8.043528 11.056058 4.891148 6.654262 28 C 6.078417 9.981961 13.523432 7.465405 8.727566 29 C 6.287438 9.404803 12.275960 6.059373 7.803093 30 C 6.763992 10.300018 13.462800 7.260764 8.772147 31 C 8.189152 11.689381 14.721558 8.484702 10.007280 32 H 2.771177 2.347682 6.058259 3.301317 4.101749 33 H 3.279901 3.887672 7.436092 2.584894 2.072613 34 H 3.390635 2.298054 6.352002 3.351413 2.058506 35 H 4.375471 4.965124 6.944583 2.514218 5.178660 36 H 4.786856 3.932795 5.450992 3.088249 5.164519 37 H 3.825527 4.624330 7.066266 3.836854 5.931793 38 H 5.200387 4.596737 6.392714 0.976322 2.441925 39 H 6.453557 4.490113 4.496863 2.319356 3.862089 40 H 6.927115 2.570883 2.606847 5.836095 5.194248 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849650 3.386144 6.079329 4.871500 2.131500 43 H 2.447902 6.803953 11.093733 6.175789 6.676122 44 H 8.004268 6.338997 7.069743 4.613561 3.127905 45 H 4.436944 8.684133 12.658760 7.045642 7.964527 46 H 4.894649 7.421923 10.131591 3.959414 5.995289 47 H 6.780631 10.840847 14.517540 8.505533 9.635989 48 H 7.110597 9.882552 12.395966 6.213083 8.106458 6 7 8 9 10 6 N 0.000000 7 N 5.076068 0.000000 8 N 6.944210 2.253803 0.000000 9 N 7.605097 10.653063 12.649960 0.000000 10 C 3.219770 2.971846 4.484036 10.357980 0.000000 11 C 2.491774 4.450183 5.925842 10.037606 1.560251 12 C 3.560722 2.423776 3.604929 10.390974 1.545683 13 C 4.661744 3.413566 4.376861 11.802343 1.533383 14 C 3.018276 5.374882 7.004337 10.083424 2.548245 15 C 1.296953 4.883743 6.482457 8.864026 2.551788 16 C 5.512576 4.289726 4.634812 12.902577 2.575382 17 C 5.488477 3.707323 4.706415 12.196288 2.545599 18 C 1.375811 5.972988 7.738620 6.862019 4.427774 19 C 6.842747 5.211846 5.178323 14.200106 3.864622 20 C 6.823630 4.730792 5.240686 13.550681 3.840645 21 C 6.036043 2.196824 1.321908 12.239167 3.590384 22 C 2.313000 6.458717 7.928449 7.772941 4.804340 23 C 7.386168 5.372001 5.440613 14.472751 4.330026 24 C 2.450739 6.681773 8.582059 5.392648 5.533329 25 C 6.385352 1.323068 1.352047 11.694399 4.115737 26 C 3.739550 7.862283 9.654448 4.830679 6.822994 27 C 2.824420 6.477691 8.557684 4.833366 5.586901 28 C 4.872928 8.715700 10.576075 3.508789 7.918812 29 C 4.208939 7.485317 9.581554 3.511291 6.877981 30 C 5.066115 8.551825 10.547382 2.591305 7.948095 31 C 6.461059 9.681106 11.682533 1.162248 9.264811 32 H 3.327529 4.963803 6.079077 10.931092 2.143289 33 H 2.940025 2.725275 4.166193 9.409548 2.157530 34 H 4.034916 3.299853 3.917332 11.068435 2.192960 35 H 2.782162 5.277332 7.149385 9.292590 2.821641 36 H 4.055082 5.497622 6.954252 11.043935 2.762717 37 H 3.255070 6.380693 7.965409 10.132174 3.498323 38 H 3.769583 1.929053 4.057152 9.677380 1.932008 39 H 5.258212 3.564519 4.956443 11.492170 2.703829 40 H 7.575513 6.043432 5.725247 15.040082 4.727885 41 H 7.566504 5.313057 5.835548 13.962482 4.710960 42 H 6.385494 3.225927 2.150441 12.848266 3.997238 43 H 3.356522 7.315587 8.669439 7.745191 5.823519 44 H 7.091472 2.102305 2.148093 11.855954 4.950861 45 H 4.102939 8.278277 9.914091 5.632489 7.118242 46 H 2.440838 5.731308 7.891483 5.654987 4.800025 47 H 5.840503 9.667114 11.452879 3.488471 8.900253 48 H 4.838905 7.619884 9.775659 3.493138 7.203170 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483821 17 C 3.561997 3.640715 1.396149 3.620057 4.910190 18 C 3.670694 4.427397 5.898383 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852060 5.820564 20 C 4.736073 4.805315 2.440510 4.677368 6.162068 21 C 4.891705 2.531991 3.599006 6.106019 5.423360 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086685 2.796763 5.183724 6.521458 24 C 4.933953 5.543736 7.031992 5.322568 3.580382 25 C 5.633455 3.472783 4.210956 6.556564 6.140364 26 C 6.164376 6.685242 8.328173 6.595624 4.727016 27 C 5.209637 5.785334 7.039573 5.365065 4.114400 28 C 7.353956 7.809104 9.428927 7.668578 5.973146 29 C 6.571073 7.051305 8.307916 6.635117 5.499453 30 C 7.534306 7.974319 9.425673 7.691146 6.301630 31 C 8.908447 9.295329 10.723855 8.996575 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573187 34 H 2.759436 1.090117 2.832216 4.230137 3.107015 35 H 2.161937 4.171014 3.544634 1.090888 2.736748 36 H 2.170837 4.236392 2.700595 1.093050 3.439774 37 H 2.163770 4.699068 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771426 3.741289 39 H 3.746715 3.873321 2.128294 3.621142 4.934121 40 H 5.150161 5.083099 3.426089 5.633033 6.461769 41 H 5.619024 5.714859 3.426162 5.380451 7.020260 42 H 5.078953 2.872485 3.903520 6.380774 5.604757 43 H 4.946233 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010267 7.272323 6.979275 45 H 6.352384 6.867389 8.598833 6.902585 4.858212 46 H 4.552322 5.179578 6.189212 4.603470 3.702331 47 H 8.295289 8.715211 10.415136 8.644094 6.871675 48 H 7.033792 7.480602 8.555437 6.964841 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631919 6.808525 0.000000 19 C 1.384410 2.782277 7.990669 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720238 4.288963 6.806539 4.478995 4.968657 22 C 6.648105 7.285495 1.372740 7.999746 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903829 7.786318 1.469629 9.254911 9.154906 25 C 4.861526 4.328655 7.237728 5.529114 5.053345 26 C 9.117613 9.145221 2.510049 10.482701 10.510234 27 C 8.097908 7.561343 2.478922 9.399748 8.933403 28 C 10.310562 10.136682 3.778513 11.668270 11.514815 29 C 9.417319 8.728031 3.758380 10.701996 10.089642 30 C 10.450979 9.955824 4.270742 11.773984 11.330047 31 C 11.795434 11.172362 5.699778 13.103931 12.536802 32 H 2.737323 3.840780 4.307101 3.963152 4.805915 33 H 4.134278 4.488499 3.602826 5.466095 5.744433 34 H 2.891719 4.130447 4.755211 4.170790 5.125245 35 H 4.566258 3.837891 4.079915 5.586704 4.992781 36 H 3.377556 2.988436 5.339513 4.157684 3.834875 37 H 4.549280 4.619439 4.296267 5.509139 5.565860 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642455 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644297 4.777242 7.078267 4.330038 5.335748 43 H 7.566079 8.324840 2.218450 8.906864 9.576067 44 H 5.749561 4.879507 7.945239 6.311836 5.509617 45 H 9.243666 9.539404 2.743478 10.610959 10.878284 46 H 7.330819 6.597809 2.663345 8.588025 7.958779 47 H 11.244270 11.168496 4.655468 12.610659 12.545281 48 H 9.755246 8.808431 4.626447 10.985227 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859666 0.000000 23 C 5.029979 8.838846 0.000000 24 C 7.794499 2.538645 9.791052 0.000000 25 C 2.086570 7.652996 5.590029 7.924449 0.000000 26 C 8.852588 3.030026 11.093487 1.402127 9.055812 27 C 7.935994 3.772587 9.744814 1.401826 7.709397 28 C 9.883942 4.412454 12.195318 2.423649 9.872862 29 C 9.069272 4.954925 10.977507 2.423791 8.649406 30 C 9.987082 5.218167 12.148550 2.801346 9.692440 31 C 11.210864 6.623673 13.417953 4.230402 10.765257 32 H 4.929366 4.213960 4.829995 5.685375 6.023664 33 H 3.208289 3.810972 6.127738 4.619727 3.868348 34 H 2.646651 4.575537 5.115131 6.014840 4.133100 35 H 6.382249 4.856898 5.738634 4.878547 6.504968 36 H 6.127446 5.779511 4.325416 6.384909 6.556329 37 H 6.989411 4.637622 5.936482 5.353111 7.577073 38 H 3.679611 5.651656 5.129468 5.596194 3.147045 39 H 4.684184 7.266568 3.374083 7.406550 4.284266 40 H 4.983948 8.500540 2.161516 9.970616 6.271248 41 H 5.760242 9.423690 2.143443 9.829098 5.527628 42 H 1.081255 6.924621 5.119689 8.182828 3.146343 43 H 7.595594 1.080581 9.809714 2.947931 8.457571 44 H 3.131922 8.474921 6.178983 8.491028 1.081304 45 H 9.020300 2.734646 11.339594 2.163448 9.450583 46 H 7.315573 4.032620 8.835652 2.144818 6.981915 47 H 10.746585 5.075064 13.187781 3.407519 10.795519 48 H 9.384174 5.896528 11.128783 3.407726 8.735287 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133307 8.072624 7.511676 8.386585 33 H 5.709744 4.911527 6.804937 6.148313 6.998951 34 H 7.048151 6.464128 8.264008 7.770518 8.588479 35 H 6.211563 4.667546 7.149916 5.852189 7.001074 36 H 7.676297 6.349155 8.732422 7.586832 8.698712 37 H 6.506713 5.546927 7.603089 6.796131 7.734613 38 H 6.924806 5.236870 7.774016 6.310362 7.511379 39 H 8.794849 7.002199 9.678304 8.076355 9.363721 40 H 11.139574 10.224106 12.374191 11.553795 12.569792 41 H 11.209329 9.477713 12.141186 10.556068 11.849054 42 H 9.172699 8.486629 10.285234 9.676538 10.519726 43 H 2.924133 4.318466 4.259326 5.319253 5.300016 44 H 9.621279 8.125450 10.326210 8.943008 10.019263 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314849 3.267286 0.000000 34 H 9.949061 2.606441 1.780764 0.000000 35 H 8.242571 3.058884 4.237513 4.730084 0.000000 36 H 9.976739 2.501385 4.709213 4.529979 1.776824 37 H 9.043397 2.479273 4.850789 4.872645 1.774744 38 H 8.676843 4.031684 2.579980 3.457965 3.467098 39 H 10.511521 4.295905 4.523060 4.587539 3.519196 40 H 13.926509 4.492673 6.144100 4.649954 6.461718 41 H 12.992844 5.783566 6.598873 6.127109 5.550944 42 H 11.790269 4.886879 3.595785 2.547122 6.814295 43 H 6.634985 5.148145 4.651366 5.356387 5.914032 44 H 10.994435 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913870 7.067253 6.678368 46 H 4.599323 5.561076 4.423979 5.957787 3.807832 47 H 2.672071 8.952576 7.694204 9.104375 8.170294 48 H 2.674057 8.040052 6.640283 8.296603 6.069039 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972028 4.807057 0.000000 39 H 3.126645 4.676650 2.427349 0.000000 40 H 4.968838 6.162085 6.053186 4.949699 0.000000 41 H 4.497188 6.266454 4.782465 2.502807 4.297323 42 H 6.391030 7.161948 4.508364 5.347412 4.613600 43 H 6.816734 5.600447 6.645083 8.327417 9.339350 44 H 7.239611 8.323977 3.672051 4.670919 7.088267 45 H 7.989388 6.720073 7.451818 9.301082 11.178753 46 H 5.514458 4.931998 4.326720 5.982565 9.464899 47 H 9.719783 8.518045 8.804422 10.736531 13.278702 48 H 7.830872 7.208541 6.397938 8.050642 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216490 0.000000 43 H 10.468840 7.588582 0.000000 44 H 5.794842 4.163030 9.281448 0.000000 45 H 11.648710 9.217467 2.264310 10.098740 0.000000 46 H 8.457021 7.930451 4.785619 7.373309 4.294283 47 H 13.193135 11.100759 4.711443 11.255801 2.455789 48 H 10.499114 10.081485 6.340755 8.908978 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757868 0.0627447 0.0597818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6983708646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45044.chk" B after Tr= 0.000000 0.000001 0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2150 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3491 3066. Error on total polarization charges = 0.00630 SCF Done: E(RPBE1PBE) = -1793.74250929 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000292 -0.000001373 -0.000000787 2 9 0.000000184 -0.000001195 -0.000000172 3 9 -0.000000063 0.000000355 -0.000000172 4 8 -0.000000049 0.000000653 0.000000345 5 7 -0.000000183 -0.000000237 0.000001352 6 7 -0.000000036 -0.000000148 -0.000000561 7 7 -0.000000192 0.000000025 0.000001614 8 7 -0.000000324 -0.000000875 0.000002454 9 7 -0.000000178 0.000001359 0.000000083 10 6 -0.000000122 0.000000010 -0.000000049 11 6 0.000000136 -0.000000318 -0.000000831 12 6 0.000000078 -0.000000743 0.000000583 13 6 -0.000000026 0.000000036 0.000000107 14 6 0.000000020 0.000000544 -0.000001208 15 6 0.000000174 -0.000000293 -0.000000888 16 6 0.000000177 -0.000000379 -0.000000571 17 6 -0.000000038 0.000000757 0.000000196 18 6 0.000000250 -0.000000368 -0.000000630 19 6 -0.000000075 -0.000000439 -0.000000341 20 6 -0.000000033 0.000000880 0.000000028 21 6 -0.000000159 -0.000000880 0.000001635 22 6 0.000000081 -0.000001158 -0.000000832 23 6 0.000000019 0.000000212 0.000000187 24 6 0.000000018 -0.000000054 -0.000000547 25 6 0.000000040 0.000000068 0.000002163 26 6 0.000000084 -0.000000350 -0.000000593 27 6 0.000000007 0.000000635 -0.000000215 28 6 0.000000080 0.000000071 -0.000000693 29 6 0.000000016 0.000001031 -0.000000034 30 6 -0.000000014 0.000000685 -0.000000164 31 6 -0.000000260 0.000001045 0.000000009 32 1 0.000000184 -0.000000673 -0.000000932 33 1 0.000000018 -0.000000665 0.000000606 34 1 0.000000101 -0.000001105 0.000000387 35 1 0.000000009 0.000000884 -0.000001084 36 1 0.000000087 0.000000623 -0.000001304 37 1 0.000000178 0.000000280 -0.000001845 38 1 -0.000000180 0.000000653 0.000000739 39 1 -0.000000199 0.000001215 0.000000228 40 1 0.000000170 -0.000000867 -0.000000362 41 1 -0.000000171 0.000001392 0.000000173 42 1 0.000000041 -0.000001440 0.000001414 43 1 0.000000268 -0.000001598 -0.000000844 44 1 -0.000000364 0.000000502 0.000002643 45 1 0.000000188 -0.000000944 -0.000000729 46 1 -0.000000090 0.000000921 -0.000000186 47 1 0.000000048 -0.000000296 -0.000000491 48 1 -0.000000193 0.000001559 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002643 RMS 0.000000731 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 0.000000059 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= -3.23D-11 DEPred=-6.20D-12 R= 5.20D+00 Trust test= 5.20D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00203 0.00337 0.00365 0.00579 Eigenvalues --- 0.00629 0.00978 0.01244 0.01484 0.01527 Eigenvalues --- 0.01807 0.01918 0.02007 0.02069 0.02075 Eigenvalues --- 0.02137 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02200 0.02206 0.02212 0.02239 0.02249 Eigenvalues --- 0.02265 0.02278 0.02282 0.02306 0.02468 Eigenvalues --- 0.02505 0.02520 0.02755 0.02903 0.03925 Eigenvalues --- 0.04873 0.04974 0.05260 0.05574 0.05637 Eigenvalues --- 0.05718 0.05867 0.06122 0.06546 0.06620 Eigenvalues --- 0.06995 0.08275 0.08414 0.09334 0.12540 Eigenvalues --- 0.14816 0.15114 0.15453 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16091 0.16099 0.16212 0.17088 0.17203 Eigenvalues --- 0.17972 0.19007 0.20611 0.22078 0.22340 Eigenvalues --- 0.22758 0.23215 0.23350 0.23974 0.24198 Eigenvalues --- 0.24514 0.24775 0.24968 0.25041 0.25228 Eigenvalues --- 0.25402 0.25764 0.25897 0.26859 0.27205 Eigenvalues --- 0.28369 0.28840 0.29752 0.31134 0.31778 Eigenvalues --- 0.32399 0.33210 0.33879 0.34458 0.34505 Eigenvalues --- 0.34546 0.34591 0.34782 0.35331 0.35405 Eigenvalues --- 0.35426 0.35476 0.35512 0.35548 0.35564 Eigenvalues --- 0.35639 0.35666 0.35866 0.36031 0.36102 Eigenvalues --- 0.36310 0.41365 0.42249 0.42523 0.43067 Eigenvalues --- 0.43101 0.45132 0.45380 0.45723 0.46475 Eigenvalues --- 0.46785 0.47243 0.47677 0.47731 0.47810 Eigenvalues --- 0.48977 0.49496 0.49800 0.50571 0.52770 Eigenvalues --- 0.53711 0.54790 0.56245 0.57032 0.61405 Eigenvalues --- 0.64381 0.67950 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-7.66165306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24632 0.75368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 0.00000 0.00000 -0.00000 0.00000 3.30459 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R4 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84498 0.00000 -0.00000 -0.00000 -0.00000 1.84498 R7 2.54940 -0.00000 -0.00000 -0.00000 -0.00000 2.54940 R8 2.73477 0.00000 0.00000 -0.00000 0.00000 2.73477 R9 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R10 2.45089 -0.00000 -0.00000 0.00000 -0.00000 2.45089 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.50024 -0.00000 -0.00000 0.00000 -0.00000 2.50024 R13 2.49804 -0.00000 -0.00000 -0.00000 -0.00000 2.49804 R14 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R15 2.19633 -0.00000 -0.00000 0.00000 -0.00000 2.19633 R16 2.94845 0.00000 0.00000 0.00000 0.00000 2.94845 R17 2.92092 0.00000 0.00000 0.00000 0.00000 2.92092 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R20 2.84244 -0.00000 -0.00000 0.00000 -0.00000 2.84244 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R23 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63834 -0.00000 0.00000 -0.00000 0.00000 2.63834 R26 2.06148 -0.00000 -0.00000 0.00000 -0.00000 2.06148 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R30 2.62832 -0.00000 -0.00000 0.00000 -0.00000 2.62832 R31 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R32 2.59410 0.00000 -0.00000 -0.00000 -0.00000 2.59410 R33 2.77720 -0.00000 -0.00000 0.00000 -0.00000 2.77720 R34 2.62054 -0.00000 -0.00000 0.00000 -0.00000 2.62054 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R36 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R37 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R39 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R40 2.64964 -0.00000 -0.00000 0.00000 -0.00000 2.64964 R41 2.64907 -0.00000 -0.00000 0.00000 -0.00000 2.64907 R42 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R43 2.61630 0.00000 0.00000 -0.00000 0.00000 2.61630 R44 2.05068 0.00000 0.00000 -0.00000 0.00000 2.05068 R45 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R48 2.04996 -0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70053 -0.00000 0.00000 -0.00000 0.00000 2.70053 A1 1.56224 -0.00000 -0.00000 0.00000 -0.00000 1.56224 A2 1.87188 0.00000 0.00000 -0.00000 0.00000 1.87188 A3 2.09675 0.00000 -0.00000 0.00000 -0.00000 2.09675 A4 1.91012 0.00000 0.00000 -0.00000 0.00000 1.91012 A5 2.27539 -0.00000 -0.00000 0.00000 -0.00000 2.27539 A6 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A7 1.79229 -0.00000 -0.00000 0.00000 -0.00000 1.79229 A8 1.79029 0.00000 0.00000 -0.00000 -0.00000 1.79029 A9 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A10 1.90502 0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91959 A13 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90684 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.96777 -0.00000 -0.00000 0.00000 -0.00000 1.96777 A17 1.85584 -0.00000 -0.00000 -0.00000 -0.00000 1.85584 A18 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91900 A19 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A20 1.87441 0.00000 0.00000 -0.00000 0.00000 1.87442 A21 1.94465 0.00000 -0.00000 0.00000 -0.00000 1.94465 A22 1.89446 0.00000 -0.00000 0.00000 -0.00000 1.89446 A23 1.87821 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A26 1.90761 -0.00000 -0.00000 -0.00000 -0.00000 1.90761 A27 2.14864 0.00000 0.00000 -0.00000 0.00000 2.14864 A28 2.10488 -0.00000 0.00000 -0.00000 0.00000 2.10488 A29 2.02965 -0.00000 -0.00000 0.00000 -0.00000 2.02965 A30 1.92087 0.00000 0.00000 0.00000 0.00000 1.92087 A31 1.93094 0.00000 0.00000 0.00000 0.00000 1.93094 A32 1.92113 0.00000 0.00000 -0.00000 0.00000 1.92113 A33 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A34 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -3.11777 D61 1.06423 -0.00000 -0.00000 0.00000 -0.00000 1.06422 D62 -1.02693 -0.00000 -0.00000 0.00000 -0.00000 -1.02694 D63 1.93053 -0.00000 -0.00001 0.00000 -0.00001 1.93052 D64 -1.23580 -0.00000 -0.00002 0.00000 -0.00002 -1.23582 D65 -2.17801 -0.00000 -0.00001 0.00000 -0.00001 -2.17802 D66 0.93885 -0.00000 -0.00002 0.00000 -0.00002 0.93883 D67 -0.10802 -0.00000 -0.00001 0.00000 -0.00001 -0.10803 D68 3.00884 -0.00000 -0.00002 0.00000 -0.00002 3.00882 D69 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D70 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D71 3.13635 -0.00000 0.00000 -0.00000 0.00000 3.13635 D72 -0.00485 0.00000 0.00000 -0.00000 0.00000 -0.00485 D73 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D74 0.00651 -0.00000 -0.00000 -0.00000 -0.00000 0.00651 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00000 0.00382 D76 -3.12895 -0.00000 -0.00000 0.00000 -0.00000 -3.12895 D77 -3.13899 0.00000 -0.00000 0.00000 -0.00000 -3.13899 D78 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D79 0.00222 -0.00000 -0.00000 0.00000 -0.00000 0.00222 D80 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D81 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D82 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13225 -0.00000 -0.00000 -0.00000 -0.00000 3.13225 D84 -0.00861 0.00000 -0.00000 0.00000 -0.00000 -0.00861 D85 0.00213 0.00000 0.00000 -0.00000 0.00000 0.00213 D86 -3.13456 -0.00000 -0.00000 -0.00000 -0.00000 -3.13456 D87 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D88 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D89 -3.03796 -0.00000 -0.00001 -0.00000 -0.00001 -3.03797 D90 0.10441 -0.00000 -0.00001 -0.00000 -0.00001 0.10439 D91 0.10928 -0.00000 -0.00002 -0.00000 -0.00002 0.10926 D92 -3.03154 -0.00000 -0.00002 -0.00000 -0.00002 -3.03156 D93 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D94 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D95 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D99 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D100 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D101 -3.13595 -0.00000 -0.00000 0.00000 -0.00000 -3.13595 D102 0.01397 -0.00000 -0.00000 -0.00000 -0.00000 0.01397 D103 0.00488 -0.00000 -0.00000 0.00000 -0.00000 0.00488 D104 -3.12839 -0.00000 -0.00000 -0.00000 -0.00000 -3.12839 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D107 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D108 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D109 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D110 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13097 -0.00000 0.00000 0.00000 0.00000 3.13097 D112 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D114 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D115 3.14026 0.00000 0.00000 -0.00000 0.00000 3.14026 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D119 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D120 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 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 0.000025 0.000004 NO Predicted change in Energy=-2.434157D-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(1,15) 1.7487 -DE/DX = 0.0 ! ! R2 R(1,22) 1.712 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3519 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3378 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4026 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4472 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3419 -DE/DX = 0.0 ! ! R10 R(6,15) 1.297 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3231 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3219 -DE/DX = 0.0 ! ! R14 R(8,25) 1.352 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1622 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5603 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5457 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5295 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5042 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0948 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0932 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0901 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3947 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3961 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0931 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3844 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3908 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4696 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3858 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0813 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4021 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4018 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0813 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3845 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0852 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3854 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0843 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4019 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4008 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4291 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5099 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.2509 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1352 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4419 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3703 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1457 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6908 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.576 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3454 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1494 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7245 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9841 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2539 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3338 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1194 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.7452 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3319 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9505 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.1108 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3961 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4205 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.5446 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6138 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.4714 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4359 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2983 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.1082 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6005 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2902 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.0576 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6345 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0727 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8958 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7058 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4263 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5859 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9247 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.476 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3117 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0222 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.666 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2506 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.6469 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1005 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6049 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8859 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5085 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.4076 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.969 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6234 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4723 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6061 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9216 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4814 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8311 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6862 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1522 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7867 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0605 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5727 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5147 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9126 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8471 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3592 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7937 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8073 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6163 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5756 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8575 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3354 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8055 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.824 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6867 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4893 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8459 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3654 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7883 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8679 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3587 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7734 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8105 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0134 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1761 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9445 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9763 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3688 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.1092 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2618 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4844 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.2088 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.0343 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.6121 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.7246 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0973 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.9645 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.4145 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.406 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.0983 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -120.5227 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -2.3432 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.402 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.9885 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.7083 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.6822 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3643 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.0374 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.158 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5564 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.238 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.9334 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.5067 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9024 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4699 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8414 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.9863 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.9695 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.6005 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.6235 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.6677 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.7623 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.1326 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.9116 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.4817 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 67.1562 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.2662 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.6295 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.3215 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 65.2561 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.1072 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.7265 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.1489 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.4878 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.7853 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.591 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.1934 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.4304 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.8381 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5382 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.4374 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9522 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7668 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.0935 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5168 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.7023 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6348 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9755 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.839 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.6104 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.8072 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.7914 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.7911 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.1896 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.3928 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0608 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9166 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6996 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2778 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8675 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.373 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.219 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2755 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8508 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1608 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1271 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8614 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0176 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9758 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4648 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4934 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1221 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.5971 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8109 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0917 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.0628 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.9812 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.2603 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.6956 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9935 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.095 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0181 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9166 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9552 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1473 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0859 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8116 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6765 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.8002 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2796 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2436 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7272 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1579 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2301 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8848 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.139 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9153 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.3914 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3849 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0409 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8916 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9239 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0086 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.055 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9624 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7226 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1849 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1037 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.989 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9634 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742529 -1.721283 2.571814 2 9 0 -3.563299 -1.081499 1.750264 3 9 0 -7.003158 -1.086598 -1.416433 4 8 0 -0.861111 0.262991 -1.266434 5 7 0 -2.108770 2.032586 0.713251 6 7 0 1.543375 -1.030789 0.240098 7 7 0 -1.804659 2.730422 -0.400554 8 7 0 -3.487927 3.731881 0.714487 9 7 0 8.626426 0.976665 -1.667259 10 6 0 -1.548771 -0.219171 -0.143091 11 6 0 -0.888394 -1.573954 0.260455 12 6 0 -1.411864 0.799735 1.011129 13 6 0 -3.027574 -0.455759 -0.472381 14 6 0 -0.801929 -2.522881 -0.935999 15 6 0 0.473204 -1.397060 0.874659 16 6 0 -3.961895 -0.872435 0.475515 17 6 0 -3.506032 -0.265238 -1.770076 18 6 0 2.642912 -0.977256 1.065331 19 6 0 -5.298929 -1.091077 0.190683 20 6 0 -4.839369 -0.472339 -2.107378 21 6 0 -3.115071 2.640418 1.360342 22 6 0 2.394470 -1.319091 2.371409 23 6 0 -5.715850 -0.882079 -1.115268 24 6 0 3.936038 -0.568145 0.499414 25 6 0 -2.661416 3.737619 -0.355503 26 6 0 5.118839 -0.609067 1.251257 27 6 0 3.995095 -0.122690 -0.828441 28 6 0 6.325086 -0.212471 0.699466 29 6 0 5.196971 0.275530 -1.390830 30 6 0 6.371524 0.234076 -0.628588 31 6 0 7.614808 0.643527 -1.201998 32 1 0 -1.536548 -2.017196 1.023375 33 1 0 -0.351204 1.024838 1.150437 34 1 0 -1.821688 0.405575 1.941203 35 1 0 -0.139628 -2.106788 -1.696433 36 1 0 -1.790447 -2.680102 -1.375171 37 1 0 -0.406734 -3.491426 -0.618867 38 1 0 -1.041920 1.220469 -1.327655 39 1 0 -2.795750 0.047112 -2.527378 40 1 0 -5.987951 -1.412717 0.962359 41 1 0 -5.199592 -0.321588 -3.118684 42 1 0 -3.531490 2.262206 2.283740 43 1 0 3.077075 -1.351425 3.208464 44 1 0 -2.680728 4.500097 -1.121971 45 1 0 5.103974 -0.961214 2.277596 46 1 0 3.079645 -0.093537 -1.408879 47 1 0 7.235623 -0.248697 1.288006 48 1 0 5.233702 0.620644 -2.418709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429945 0.000000 3 F 8.735251 4.675535 0.000000 4 O 4.608813 4.267310 6.290360 0.000000 5 N 5.067119 3.590066 6.182224 2.933815 0.000000 6 N 2.560281 5.325531 8.705770 3.118502 4.790230 7 N 5.927969 4.716946 6.528863 2.779972 1.349082 8 N 7.147266 4.924139 6.333673 4.780942 2.188533 9 N 9.349038 12.825946 15.767177 9.522781 11.046549 10 C 3.857085 2.895984 5.667818 1.402589 2.473324 11 C 2.832666 3.101154 6.359230 2.388828 3.834250 12 C 3.665062 2.951954 6.380743 2.403896 1.447180 13 C 5.008228 2.370380 4.134545 2.416750 2.905475 14 C 3.915694 4.113241 6.383492 2.806024 5.017981 15 C 1.748711 4.142416 7.825693 3.020008 4.295942 16 C 5.219829 1.351878 3.588121 3.733421 3.453945 17 C 6.246787 3.614188 3.609651 2.743772 3.660498 18 C 2.536637 6.244761 9.960812 4.387883 5.635743 19 C 6.524274 2.333408 2.342486 4.863220 4.495271 20 C 7.390012 4.108629 2.353020 4.132122 4.656905 21 C 5.947536 3.769034 6.059567 4.199101 1.341949 22 C 1.711967 5.994771 10.134950 5.131832 5.853409 23 C 7.483950 3.589502 1.337793 4.990243 4.984955 24 C 3.977823 7.620250 11.117791 5.178962 6.584014 25 C 7.067930 5.335873 6.576425 4.017951 2.086814 26 C 4.704571 8.709288 12.421248 6.546683 7.714021 27 C 4.969549 8.043528 11.056058 4.891148 6.654262 28 C 6.078417 9.981961 13.523432 7.465405 8.727566 29 C 6.287438 9.404803 12.275960 6.059373 7.803093 30 C 6.763992 10.300018 13.462800 7.260764 8.772147 31 C 8.189152 11.689381 14.721558 8.484702 10.007280 32 H 2.771177 2.347682 6.058259 3.301317 4.101749 33 H 3.279901 3.887672 7.436092 2.584894 2.072613 34 H 3.390635 2.298054 6.352002 3.351413 2.058506 35 H 4.375471 4.965124 6.944583 2.514218 5.178660 36 H 4.786856 3.932795 5.450992 3.088249 5.164519 37 H 3.825527 4.624330 7.066266 3.836854 5.931793 38 H 5.200387 4.596737 6.392714 0.976322 2.441925 39 H 6.453557 4.490113 4.496863 2.319356 3.862089 40 H 6.927115 2.570883 2.606847 5.836095 5.194248 41 H 8.345641 5.192454 2.595332 4.753418 5.457018 42 H 5.849650 3.386144 6.079329 4.871500 2.131500 43 H 2.447902 6.803953 11.093733 6.175789 6.676122 44 H 8.004268 6.338997 7.069743 4.613561 3.127905 45 H 4.436944 8.684133 12.658760 7.045642 7.964527 46 H 4.894649 7.421923 10.131591 3.959414 5.995289 47 H 6.780631 10.840847 14.517540 8.505533 9.635989 48 H 7.110597 9.882552 12.395966 6.213083 8.106458 6 7 8 9 10 6 N 0.000000 7 N 5.076068 0.000000 8 N 6.944210 2.253803 0.000000 9 N 7.605097 10.653063 12.649960 0.000000 10 C 3.219770 2.971846 4.484036 10.357980 0.000000 11 C 2.491774 4.450183 5.925842 10.037606 1.560251 12 C 3.560722 2.423776 3.604929 10.390974 1.545683 13 C 4.661744 3.413566 4.376861 11.802343 1.533383 14 C 3.018276 5.374882 7.004337 10.083424 2.548245 15 C 1.296953 4.883743 6.482457 8.864026 2.551788 16 C 5.512576 4.289726 4.634812 12.902577 2.575382 17 C 5.488477 3.707323 4.706415 12.196288 2.545599 18 C 1.375811 5.972988 7.738620 6.862019 4.427774 19 C 6.842747 5.211846 5.178323 14.200106 3.864622 20 C 6.823630 4.730792 5.240686 13.550681 3.840645 21 C 6.036043 2.196824 1.321908 12.239167 3.590384 22 C 2.313000 6.458717 7.928449 7.772941 4.804340 23 C 7.386168 5.372001 5.440613 14.472751 4.330026 24 C 2.450739 6.681773 8.582059 5.392648 5.533329 25 C 6.385352 1.323068 1.352047 11.694399 4.115737 26 C 3.739550 7.862283 9.654448 4.830679 6.822994 27 C 2.824420 6.477691 8.557684 4.833366 5.586901 28 C 4.872928 8.715700 10.576075 3.508789 7.918812 29 C 4.208939 7.485317 9.581554 3.511291 6.877981 30 C 5.066115 8.551825 10.547382 2.591305 7.948095 31 C 6.461059 9.681106 11.682533 1.162248 9.264811 32 H 3.327529 4.963803 6.079077 10.931092 2.143289 33 H 2.940025 2.725275 4.166193 9.409548 2.157530 34 H 4.034916 3.299853 3.917332 11.068435 2.192960 35 H 2.782162 5.277332 7.149385 9.292590 2.821641 36 H 4.055082 5.497622 6.954252 11.043935 2.762717 37 H 3.255070 6.380693 7.965409 10.132174 3.498323 38 H 3.769583 1.929053 4.057152 9.677380 1.932008 39 H 5.258212 3.564519 4.956443 11.492170 2.703829 40 H 7.575513 6.043432 5.725247 15.040082 4.727885 41 H 7.566504 5.313057 5.835548 13.962482 4.710960 42 H 6.385494 3.225927 2.150441 12.848266 3.997238 43 H 3.356522 7.315587 8.669439 7.745191 5.823519 44 H 7.091472 2.102305 2.148093 11.855954 4.950861 45 H 4.102939 8.278277 9.914091 5.632489 7.118242 46 H 2.440838 5.731308 7.891483 5.654987 4.800025 47 H 5.840503 9.667114 11.452879 3.488471 8.900253 48 H 4.838905 7.619884 9.775659 3.493138 7.203170 11 12 13 14 15 11 C 0.000000 12 C 2.543999 0.000000 13 C 2.522598 2.527367 0.000000 14 C 1.529523 3.899116 3.072691 0.000000 15 C 1.504156 2.897933 3.867300 2.484335 0.000000 16 C 3.159872 3.096077 1.394662 3.834283 4.483821 17 C 3.561997 3.640715 1.396149 3.620057 4.910190 18 C 3.670694 4.427397 5.898383 4.273313 2.218158 19 C 4.437438 4.399724 2.449967 4.852060 5.820564 20 C 4.736073 4.805315 2.440510 4.677368 6.162068 21 C 4.891705 2.531991 3.599006 6.106019 5.423360 22 C 3.911302 4.563767 6.183126 4.754474 2.436720 23 C 5.067114 5.086685 2.796763 5.183724 6.521458 24 C 4.933953 5.543736 7.031992 5.322568 3.580382 25 C 5.633455 3.472783 4.210956 6.556564 6.140364 26 C 6.164376 6.685242 8.328173 6.595624 4.727016 27 C 5.209637 5.785334 7.039573 5.365065 4.114400 28 C 7.353956 7.809104 9.428927 7.668578 5.973146 29 C 6.571073 7.051305 8.307916 6.635117 5.499453 30 C 7.534306 7.974319 9.425673 7.691146 6.301630 31 C 8.908447 9.295329 10.723855 8.996575 7.712264 32 H 1.094813 2.819716 2.626505 2.152796 2.108504 33 H 2.798992 1.093196 3.462464 4.140371 2.573187 34 H 2.759436 1.090117 2.832216 4.230137 3.107015 35 H 2.161937 4.171014 3.544634 1.090888 2.736748 36 H 2.170837 4.236392 2.700595 1.093050 3.439774 37 H 2.163770 4.699068 4.013170 1.093083 2.718691 38 H 3.217835 2.404950 2.735700 3.771426 3.741289 39 H 3.746715 3.873321 2.128294 3.621142 4.934121 40 H 5.150161 5.083099 3.426089 5.633033 6.461769 41 H 5.619024 5.714859 3.426162 5.380451 7.020260 42 H 5.078953 2.872485 3.903520 6.380774 5.604757 43 H 4.946233 5.441172 7.184538 5.796168 3.496981 44 H 6.482103 4.455649 5.010267 7.272323 6.979275 45 H 6.352384 6.867389 8.598833 6.902585 4.858212 46 H 4.552322 5.179578 6.189212 4.603470 3.702331 47 H 8.295289 8.715211 10.415136 8.644094 6.871675 48 H 7.033792 7.480602 8.555437 6.964841 6.130232 16 17 18 19 20 16 C 0.000000 17 C 2.370480 0.000000 18 C 6.631919 6.808525 0.000000 19 C 1.384410 2.782277 7.990669 0.000000 20 C 2.757059 1.390845 8.142822 2.423865 0.000000 21 C 3.720238 4.288963 6.806539 4.478995 4.968657 22 C 6.648105 7.285495 1.372740 7.999746 8.550143 23 C 2.367919 2.385909 8.639038 1.386728 1.385781 24 C 7.903829 7.786318 1.469629 9.254911 9.154906 25 C 4.861526 4.328655 7.237728 5.529114 5.053345 26 C 9.117613 9.145221 2.510049 10.482701 10.510234 27 C 8.097908 7.561343 2.478922 9.399748 8.933403 28 C 10.310562 10.136682 3.778513 11.668270 11.514815 29 C 9.417319 8.728031 3.758380 10.701996 10.089642 30 C 10.450979 9.955824 4.270742 11.773984 11.330047 31 C 11.795434 11.172362 5.699778 13.103931 12.536802 32 H 2.737323 3.840780 4.307101 3.963152 4.805915 33 H 4.134278 4.488499 3.602826 5.466095 5.744433 34 H 2.891719 4.130447 4.755211 4.170790 5.125245 35 H 4.566258 3.837891 4.079915 5.586704 4.992781 36 H 3.377556 2.988436 5.339513 4.157684 3.834875 37 H 4.549280 4.619439 4.296267 5.509139 5.565860 38 H 4.019692 2.911170 4.912673 5.076487 4.230152 39 H 3.350049 1.084237 6.598176 3.866425 2.150025 40 H 2.152632 3.865596 8.642455 1.083369 3.409815 41 H 3.841041 2.165656 8.912954 3.399102 1.084079 42 H 3.644297 4.777242 7.078267 4.330038 5.335748 43 H 7.566079 8.324840 2.218450 8.906864 9.576067 44 H 5.749561 4.879507 7.945239 6.311836 5.509617 45 H 9.243666 9.539404 2.743478 10.610959 10.878284 46 H 7.330819 6.597809 2.663345 8.588025 7.958779 47 H 11.244270 11.168496 4.655468 12.610659 12.545281 48 H 9.755246 8.808431 4.626447 10.985227 10.136976 21 22 23 24 25 21 C 0.000000 22 C 6.859666 0.000000 23 C 5.029979 8.838846 0.000000 24 C 7.794499 2.538645 9.791052 0.000000 25 C 2.086570 7.652996 5.590029 7.924449 0.000000 26 C 8.852588 3.030026 11.093487 1.402127 9.055812 27 C 7.935994 3.772587 9.744814 1.401826 7.709397 28 C 9.883942 4.412454 12.195318 2.423649 9.872862 29 C 9.069272 4.954925 10.977507 2.423791 8.649406 30 C 9.987082 5.218167 12.148550 2.801346 9.692440 31 C 11.210864 6.623673 13.417953 4.230402 10.765257 32 H 4.929366 4.213960 4.829995 5.685375 6.023664 33 H 3.208289 3.810972 6.127738 4.619727 3.868348 34 H 2.646651 4.575537 5.115131 6.014840 4.133100 35 H 6.382249 4.856898 5.738634 4.878547 6.504968 36 H 6.127446 5.779511 4.325416 6.384909 6.556329 37 H 6.989411 4.637622 5.936482 5.353111 7.577073 38 H 3.679611 5.651656 5.129468 5.596194 3.147045 39 H 4.684184 7.266568 3.374083 7.406550 4.284266 40 H 4.983948 8.500540 2.161516 9.970616 6.271248 41 H 5.760242 9.423690 2.143443 9.829098 5.527628 42 H 1.081255 6.924621 5.119689 8.182828 3.146343 43 H 7.595594 1.080581 9.809714 2.947931 8.457571 44 H 3.131922 8.474921 6.178983 8.491028 1.081304 45 H 9.020300 2.734646 11.339594 2.163448 9.450583 46 H 7.315573 4.032620 8.835652 2.144818 6.981915 47 H 10.746585 5.075064 13.187781 3.407519 10.795519 48 H 9.384174 5.896528 11.128783 3.407726 8.735287 26 27 28 29 30 26 C 0.000000 27 C 2.413401 0.000000 28 C 1.384484 2.787727 0.000000 29 C 2.787336 1.385413 2.424898 0.000000 30 C 2.411209 2.411356 1.401887 1.400823 0.000000 31 C 3.717165 3.718731 2.451873 2.452961 1.429058 32 H 6.806536 6.133307 8.072624 7.511676 8.386585 33 H 5.709744 4.911527 6.804937 6.148313 6.998951 34 H 7.048151 6.464128 8.264008 7.770518 8.588479 35 H 6.211563 4.667546 7.149916 5.852189 7.001074 36 H 7.676297 6.349155 8.732422 7.586832 8.698712 37 H 6.506713 5.546927 7.603089 6.796131 7.734613 38 H 6.924806 5.236870 7.774016 6.310362 7.511379 39 H 8.794849 7.002199 9.678304 8.076355 9.363721 40 H 11.139574 10.224106 12.374191 11.553795 12.569792 41 H 11.209329 9.477713 12.141186 10.556068 11.849054 42 H 9.172699 8.486629 10.285234 9.676538 10.519726 43 H 2.924133 4.318466 4.259326 5.319253 5.300016 44 H 9.621279 8.125450 10.326210 8.943008 10.019263 45 H 1.085173 3.402969 2.131249 3.872407 3.388407 46 H 3.391225 1.084347 3.871971 2.149327 3.398919 47 H 2.147556 3.872499 1.084790 3.406916 2.157097 48 H 3.872213 2.148406 3.407084 1.084891 2.156063 31 32 33 34 35 31 C 0.000000 32 H 9.786678 0.000000 33 H 8.314849 3.267286 0.000000 34 H 9.949061 2.606441 1.780764 0.000000 35 H 8.242571 3.058884 4.237513 4.730084 0.000000 36 H 9.976739 2.501385 4.709213 4.529979 1.776824 37 H 9.043397 2.479273 4.850789 4.872645 1.774744 38 H 8.676843 4.031684 2.579980 3.457965 3.467098 39 H 10.511521 4.295905 4.523060 4.587539 3.519196 40 H 13.926509 4.492673 6.144100 4.649954 6.461718 41 H 12.992844 5.783566 6.598873 6.127109 5.550944 42 H 11.790269 4.886879 3.595785 2.547122 6.814295 43 H 6.634985 5.148145 4.651366 5.356387 5.914032 44 H 10.994435 6.956060 4.761086 5.185180 7.101981 45 H 4.581163 6.839935 5.913870 7.067253 6.678368 46 H 4.599323 5.561076 4.423979 5.957787 3.807832 47 H 2.672071 8.952576 7.694204 9.104375 8.170294 48 H 2.674057 8.040052 6.640283 8.296603 6.069039 36 37 38 39 40 36 H 0.000000 37 H 1.773387 0.000000 38 H 3.972028 4.807057 0.000000 39 H 3.126645 4.676650 2.427349 0.000000 40 H 4.968838 6.162085 6.053186 4.949699 0.000000 41 H 4.497188 6.266454 4.782465 2.502807 4.297323 42 H 6.391030 7.161948 4.508364 5.347412 4.613600 43 H 6.816734 5.600447 6.645083 8.327417 9.339350 44 H 7.239611 8.323977 3.672051 4.670919 7.088267 45 H 7.989388 6.720073 7.451818 9.301082 11.178753 46 H 5.514458 4.931998 4.326720 5.982565 9.464899 47 H 9.719783 8.518045 8.804422 10.736531 13.278702 48 H 7.830872 7.208541 6.397938 8.050642 11.895027 41 42 43 44 45 41 H 0.000000 42 H 6.216490 0.000000 43 H 10.468840 7.588582 0.000000 44 H 5.794842 4.163030 9.281448 0.000000 45 H 11.648710 9.217467 2.264310 10.098740 0.000000 46 H 8.457021 7.930451 4.785619 7.373309 4.294283 47 H 13.193135 11.100759 4.711443 11.255801 2.455789 48 H 10.499114 10.081485 6.340755 8.908978 4.957256 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.483903 4.301532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757868 0.0627447 0.0597818 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08862 -24.81960 -24.80706 -19.23035 -14.50834 Alpha occ. eigenvalues -- -14.44323 -14.41324 -14.40408 -14.40304 -10.34290 Alpha occ. eigenvalues -- -10.33850 -10.32759 -10.31868 -10.31451 -10.29693 Alpha occ. eigenvalues -- -10.29567 -10.29172 -10.28814 -10.28363 -10.28188 Alpha occ. eigenvalues -- -10.27493 -10.27114 -10.26741 -10.26569 -10.26444 Alpha occ. eigenvalues -- -10.26106 -10.26082 -10.25983 -10.25506 -10.25399 Alpha occ. eigenvalues -- -10.22922 -8.05725 -5.99418 -5.99060 -5.98797 Alpha occ. eigenvalues -- -1.27634 -1.26800 -1.13317 -1.07066 -1.01208 Alpha occ. eigenvalues -- -0.94914 -0.93717 -0.91012 -0.90720 -0.88609 Alpha occ. eigenvalues -- -0.85587 -0.83925 -0.82658 -0.80036 -0.79308 Alpha occ. eigenvalues -- -0.79215 -0.77368 -0.75561 -0.69876 -0.68173 Alpha occ. eigenvalues -- -0.66463 -0.66368 -0.66234 -0.64966 -0.63089 Alpha occ. eigenvalues -- -0.62421 -0.61207 -0.59014 -0.58032 -0.56995 Alpha occ. eigenvalues -- -0.56440 -0.55950 -0.54267 -0.53866 -0.52006 Alpha occ. eigenvalues -- -0.51653 -0.50747 -0.49914 -0.49453 -0.48891 Alpha occ. eigenvalues -- -0.48477 -0.47750 -0.46984 -0.46656 -0.46088 Alpha occ. eigenvalues -- -0.45705 -0.45364 -0.45106 -0.44804 -0.44295 Alpha occ. eigenvalues -- -0.43234 -0.42111 -0.41830 -0.40969 -0.40645 Alpha occ. eigenvalues -- -0.39420 -0.39037 -0.38737 -0.38065 -0.37964 Alpha occ. eigenvalues -- -0.37741 -0.37670 -0.37309 -0.36650 -0.36266 Alpha occ. eigenvalues -- -0.34590 -0.34160 -0.31980 -0.31442 -0.30836 Alpha occ. eigenvalues -- -0.30558 -0.29796 -0.29143 -0.28759 -0.28467 Alpha occ. eigenvalues -- -0.27894 -0.26402 -0.24262 Alpha virt. eigenvalues -- -0.06334 -0.03006 -0.01594 -0.01277 -0.00523 Alpha virt. eigenvalues -- -0.00009 0.01244 0.04043 0.04131 0.04721 Alpha virt. eigenvalues -- 0.08229 0.08746 0.10097 0.10928 0.11331 Alpha virt. eigenvalues -- 0.12352 0.12835 0.13086 0.13941 0.14760 Alpha virt. eigenvalues -- 0.14883 0.15268 0.15601 0.15814 0.16979 Alpha virt. eigenvalues -- 0.17347 0.17621 0.17873 0.18655 0.18787 Alpha virt. eigenvalues -- 0.19180 0.20061 0.20369 0.21166 0.21522 Alpha virt. eigenvalues -- 0.21978 0.22298 0.22951 0.23908 0.24604 Alpha virt. eigenvalues -- 0.25281 0.25635 0.26272 0.27172 0.27910 Alpha virt. eigenvalues -- 0.29303 0.30293 0.30508 0.31195 0.32477 Alpha virt. eigenvalues -- 0.33461 0.33806 0.34721 0.35710 0.37004 Alpha virt. eigenvalues -- 0.37845 0.38506 0.39126 0.40492 0.41304 Alpha virt. eigenvalues -- 0.43832 0.44165 0.45234 0.45537 0.48578 Alpha virt. eigenvalues -- 0.49225 0.50453 0.50986 0.51403 0.52229 Alpha virt. eigenvalues -- 0.52504 0.53037 0.53264 0.53984 0.54644 Alpha virt. eigenvalues -- 0.54709 0.55064 0.55324 0.55542 0.56906 Alpha virt. eigenvalues -- 0.57532 0.57942 0.58120 0.58775 0.58972 Alpha virt. eigenvalues -- 0.59286 0.59721 0.59931 0.60434 0.61097 Alpha virt. eigenvalues -- 0.61379 0.61684 0.62436 0.62794 0.63395 Alpha virt. eigenvalues -- 0.64412 0.65279 0.65737 0.66229 0.66383 Alpha virt. eigenvalues -- 0.66721 0.67092 0.67213 0.67376 0.68330 Alpha virt. eigenvalues -- 0.69164 0.70613 0.71837 0.72042 0.73159 Alpha virt. eigenvalues -- 0.73849 0.74250 0.75165 0.75373 0.76281 Alpha virt. eigenvalues -- 0.77409 0.77914 0.78824 0.79043 0.79535 Alpha virt. eigenvalues -- 0.79760 0.80355 0.80549 0.81203 0.81634 Alpha virt. eigenvalues -- 0.82533 0.82912 0.83190 0.83503 0.84103 Alpha virt. eigenvalues -- 0.84480 0.85054 0.85722 0.86377 0.86801 Alpha virt. eigenvalues -- 0.87615 0.88103 0.88465 0.88856 0.89215 Alpha virt. eigenvalues -- 0.89534 0.90297 0.90796 0.91214 0.91986 Alpha virt. eigenvalues -- 0.93108 0.94214 0.94649 0.95559 0.95988 Alpha virt. eigenvalues -- 0.96126 0.96645 0.98174 0.98704 0.99354 Alpha virt. eigenvalues -- 1.00028 1.00428 1.01000 1.02411 1.03195 Alpha virt. eigenvalues -- 1.04395 1.05596 1.05959 1.07908 1.09777 Alpha virt. eigenvalues -- 1.11104 1.12598 1.13455 1.14199 1.14657 Alpha virt. eigenvalues -- 1.15781 1.16300 1.17262 1.17719 1.18496 Alpha virt. eigenvalues -- 1.19209 1.19812 1.21731 1.22536 1.22677 Alpha virt. eigenvalues -- 1.23438 1.23819 1.25780 1.26242 1.28281 Alpha virt. eigenvalues -- 1.28778 1.29136 1.30555 1.31367 1.32078 Alpha virt. eigenvalues -- 1.33237 1.33665 1.34713 1.35521 1.36427 Alpha virt. eigenvalues -- 1.37146 1.37572 1.37817 1.38204 1.38435 Alpha virt. eigenvalues -- 1.38804 1.39459 1.39969 1.40605 1.41985 Alpha virt. eigenvalues -- 1.43441 1.43671 1.44112 1.45093 1.45828 Alpha virt. eigenvalues -- 1.47187 1.48026 1.49113 1.50016 1.50560 Alpha virt. eigenvalues -- 1.52112 1.52349 1.53185 1.54017 1.55413 Alpha virt. eigenvalues -- 1.57541 1.58984 1.60472 1.63167 1.63748 Alpha virt. eigenvalues -- 1.65236 1.66185 1.68454 1.69424 1.71081 Alpha virt. eigenvalues -- 1.72438 1.74002 1.75461 1.75929 1.76084 Alpha virt. eigenvalues -- 1.76963 1.77477 1.78108 1.78788 1.80382 Alpha virt. eigenvalues -- 1.80867 1.81015 1.81577 1.82091 1.82401 Alpha virt. eigenvalues -- 1.82561 1.83624 1.85389 1.86162 1.86750 Alpha virt. eigenvalues -- 1.87709 1.89011 1.89955 1.90522 1.91672 Alpha virt. eigenvalues -- 1.92042 1.92649 1.93205 1.93931 1.94013 Alpha virt. eigenvalues -- 1.94480 1.94715 1.95720 1.96426 1.97219 Alpha virt. eigenvalues -- 1.97486 1.98511 1.98653 1.98916 2.00719 Alpha virt. eigenvalues -- 2.01264 2.01522 2.03611 2.04397 2.05810 Alpha virt. eigenvalues -- 2.05932 2.06847 2.06884 2.07448 2.09033 Alpha virt. eigenvalues -- 2.09170 2.10461 2.11292 2.11950 2.12891 Alpha virt. eigenvalues -- 2.13120 2.13554 2.15081 2.15922 2.16996 Alpha virt. eigenvalues -- 2.18272 2.19107 2.20806 2.22126 2.22918 Alpha virt. eigenvalues -- 2.23570 2.24714 2.25283 2.26396 2.26681 Alpha virt. eigenvalues -- 2.27603 2.28063 2.28577 2.29209 2.30307 Alpha virt. eigenvalues -- 2.30588 2.31612 2.31726 2.32790 2.33857 Alpha virt. eigenvalues -- 2.35440 2.35875 2.36586 2.37729 2.38658 Alpha virt. eigenvalues -- 2.39447 2.40561 2.40722 2.41647 2.42072 Alpha virt. eigenvalues -- 2.42914 2.44607 2.46028 2.46476 2.47576 Alpha virt. eigenvalues -- 2.48549 2.49740 2.49863 2.50793 2.51056 Alpha virt. eigenvalues -- 2.51776 2.53362 2.54638 2.55106 2.56356 Alpha virt. eigenvalues -- 2.57739 2.57927 2.58570 2.59204 2.59430 Alpha virt. eigenvalues -- 2.59739 2.60161 2.61076 2.61966 2.62196 Alpha virt. eigenvalues -- 2.62426 2.64845 2.65636 2.66569 2.67059 Alpha virt. eigenvalues -- 2.68302 2.69326 2.69834 2.69973 2.70855 Alpha virt. eigenvalues -- 2.72735 2.73860 2.76114 2.76789 2.77035 Alpha virt. eigenvalues -- 2.78160 2.79431 2.80421 2.81318 2.83719 Alpha virt. eigenvalues -- 2.84248 2.84941 2.85487 2.87899 2.89804 Alpha virt. eigenvalues -- 2.90722 2.92349 2.92539 2.95011 2.95509 Alpha virt. eigenvalues -- 2.97614 2.99250 3.02589 3.05506 3.06291 Alpha virt. eigenvalues -- 3.06864 3.08175 3.10015 3.11692 3.14031 Alpha virt. eigenvalues -- 3.15127 3.19515 3.20158 3.20892 3.21151 Alpha virt. eigenvalues -- 3.25376 3.27031 3.28421 3.31944 3.33072 Alpha virt. eigenvalues -- 3.37121 3.37855 3.40392 3.41836 3.47034 Alpha virt. eigenvalues -- 3.48186 3.49041 3.49482 3.51427 3.53642 Alpha virt. eigenvalues -- 3.55771 3.57837 3.58599 3.79765 3.81307 Alpha virt. eigenvalues -- 3.85638 3.98345 4.04678 4.08194 4.09432 Alpha virt. eigenvalues -- 4.10429 4.11885 4.16074 4.16577 4.17556 Alpha virt. eigenvalues -- 4.19512 4.21130 4.24442 4.30606 4.34038 Alpha virt. eigenvalues -- 4.38077 4.38947 4.43318 4.44635 4.45060 Alpha virt. eigenvalues -- 4.45997 4.50228 4.54798 4.61316 4.65992 Alpha virt. eigenvalues -- 4.66123 4.77934 4.88644 4.93168 5.33928 Alpha virt. eigenvalues -- 5.72910 Condensed to atoms (all 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-0.000059 34 H -0.000007 0.000110 -0.000041 -0.000001 -0.000000 0.001728 35 H -0.026515 -0.000144 0.000040 -0.000000 -0.000000 -0.000000 36 H -0.027038 -0.000052 0.000010 -0.000001 -0.000004 -0.000000 37 H 0.557489 0.000004 0.000008 0.000000 0.000000 0.000000 38 H 0.000004 0.343376 -0.000203 -0.000000 0.000001 -0.000019 39 H 0.000008 -0.000203 0.518867 0.000010 -0.004260 0.000000 40 H 0.000000 -0.000000 0.000010 0.512738 -0.000111 0.000004 41 H 0.000000 0.000001 -0.004260 -0.000111 0.524744 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000004 -0.000000 0.478163 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000034 -0.000002 -0.000000 -0.000000 -0.000100 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029732 0.000000 -0.000036 0.000121 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18 C -0.005036 0.000000 -0.010574 -0.010766 -0.000165 -0.000159 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006116 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363197 -0.000000 0.004450 0.000668 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005707 0.000000 -0.034778 -0.038569 0.002692 0.002860 25 C 0.000000 0.405547 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002399 -0.000000 0.373335 0.004475 -0.028790 0.000486 27 C -0.000186 0.000000 0.004651 0.376307 0.000528 -0.028553 28 C 0.000072 0.000000 -0.033140 0.000430 0.379684 0.003919 29 C 0.000002 -0.000000 0.000488 -0.033740 0.003856 0.380613 30 C 0.000001 -0.000000 0.003497 0.003519 -0.038579 -0.039838 31 C 0.000000 0.000000 -0.000203 -0.000176 -0.005156 -0.005372 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000020 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000169 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000100 -0.000000 -0.000000 0.000000 0.000000 43 H 0.473316 -0.000000 0.002453 -0.000009 -0.000001 0.000000 44 H -0.000000 0.501961 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002453 -0.000000 0.546099 -0.000134 -0.004323 0.000015 46 H -0.000009 -0.000000 -0.000134 0.512698 0.000014 -0.004098 47 H -0.000001 0.000000 -0.004323 0.000014 0.522397 -0.000134 48 H 0.000000 0.000000 0.000015 -0.004098 -0.000134 0.521524 Mulliken charges: 1 1 S 0.300863 2 F -0.302127 3 F -0.293824 4 O -0.574567 5 N -0.290797 6 N -0.454055 7 N -0.323201 8 N -0.497217 9 N -0.509523 10 C 0.216696 11 C -0.152599 12 C -0.113241 13 C -0.016719 14 C -0.382055 15 C 0.031121 16 C 0.339797 17 C -0.147570 18 C 0.259179 19 C -0.241422 20 C -0.189732 21 C 0.277450 22 C -0.395759 23 C 0.365450 24 C 0.047517 25 C 0.212107 26 C -0.153376 27 C -0.143239 28 C -0.116120 29 C -0.109874 30 C 0.037361 31 C 0.270357 32 H 0.158135 33 H 0.197597 34 H 0.175438 35 H 0.171463 36 H 0.144151 37 H 0.143541 38 H 0.351100 39 H 0.163099 40 H 0.174338 41 H 0.162648 42 H 0.187775 43 H 0.192794 44 H 0.170628 45 H 0.148188 46 H 0.172564 47 H 0.167432 48 H 0.168224 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.300863 2 F -0.302127 3 F -0.293824 4 O -0.223466 5 N -0.290797 6 N -0.454055 7 N -0.323201 8 N -0.497217 9 N -0.509523 10 C 0.216696 11 C 0.005536 12 C 0.259795 13 C -0.016719 14 C 0.077101 15 C 0.031121 16 C 0.339797 17 C 0.015529 18 C 0.259179 19 C -0.067084 20 C -0.027083 21 C 0.465225 22 C -0.202965 23 C 0.365450 24 C 0.047517 25 C 0.382735 26 C -0.005188 27 C 0.029325 28 C 0.051312 29 C 0.058350 30 C 0.037361 31 C 0.270357 Electronic spatial extent (au): = 17350.8847 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9008 Y= -2.9155 Z= 4.5309 Tot= 7.2833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.9014 YY= -189.8546 ZZ= -166.7135 XY= -4.6489 XZ= 23.9070 YZ= -5.7112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4115 YY= 10.6352 ZZ= 33.7763 XY= -4.6489 XZ= 23.9070 YZ= -5.7112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -569.9008 YYY= 14.4041 ZZZ= -42.2126 XYY= 9.8291 XXY= -131.3198 XXZ= 205.4390 XZZ= -27.5339 YZZ= 16.1385 YYZ= -37.4903 XYZ= 22.5912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24873.3918 YYYY= -2968.6111 ZZZZ= -1944.6833 XXXY= -637.4445 XXXZ= 1535.2657 YYYX= 349.1038 YYYZ= 44.9359 ZZZX= 31.3389 ZZZY= 149.6280 XXYY= -3858.3018 XXZZ= -3352.9437 YYZZ= -812.3883 XXYZ= 82.3730 YYXZ= 53.6120 ZZXY= -40.2081 N-N= 3.096698370865D+03 E-N=-1.039309241212D+04 KE= 1.781225220400D+03 THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 26 18:00:05 2023. Job cpu time: 1 days 17 hours 38 minutes 19.3 seconds. Elapsed time: 0 days 10 hours 25 minutes 24.0 seconds. File lengths (MBytes): RWF= 305 Int= 0 D2E= 0 Chk= 29 Scr= 1